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 30.187 22.896 28.321 1.00 0.00 N ATOM 122 CA PRO A 9 31.055 22.004 29.098 1.00 0.00 C ATOM 123 C PRO A 9 30.337 21.448 30.344 1.00 0.00 C ATOM 124 O PRO A 9 29.309 22.001 30.747 1.00 0.00 O ATOM 125 CB PRO A 9 32.298 22.834 29.445 1.00 0.00 C ATOM 126 CG PRO A 9 31.834 24.285 29.347 1.00 0.00 C ATOM 127 CD PRO A 9 30.725 24.251 28.298 1.00 0.00 C ATOM 0 HA PRO A 9 31.333 21.116 28.530 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.663 22.602 30.445 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.115 22.632 28.753 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.465 24.651 30.305 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.648 24.944 29.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.950 24.982 28.527 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.115 24.499 27.311 1.00 0.00 H new ATOM 135 N PRO A 10 30.839 20.366 30.972 1.00 0.00 N ATOM 136 CA PRO A 10 30.249 19.830 32.200 1.00 0.00 C ATOM 137 C PRO A 10 30.386 20.807 33.381 1.00 0.00 C ATOM 138 O PRO A 10 31.128 21.785 33.306 1.00 0.00 O ATOM 139 CB PRO A 10 30.979 18.505 32.443 1.00 0.00 C ATOM 140 CG PRO A 10 32.347 18.726 31.804 1.00 0.00 C ATOM 141 CD PRO A 10 32.034 19.617 30.604 1.00 0.00 C ATOM 0 HA PRO A 10 29.174 19.679 32.103 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.065 18.284 33.507 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.453 17.668 31.985 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.040 19.208 32.493 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.805 17.785 31.498 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.865 20.288 30.387 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.862 19.021 29.708 1.00 0.00 H new ATOM 149 N GLU A 11 29.692 20.521 34.487 1.00 0.00 N ATOM 150 CA GLU A 11 29.710 21.285 35.747 1.00 0.00 C ATOM 151 C GLU A 11 29.134 22.712 35.609 1.00 0.00 C ATOM 152 O GLU A 11 29.836 23.675 35.292 1.00 0.00 O ATOM 153 CB GLU A 11 31.109 21.271 36.402 1.00 0.00 C ATOM 154 CG GLU A 11 31.781 19.889 36.497 1.00 0.00 C ATOM 155 CD GLU A 11 31.021 18.844 37.325 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.077 19.196 38.082 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.390 17.651 37.283 1.00 0.00 O ATOM 0 H GLU A 11 29.072 19.713 34.535 1.00 0.00 H new ATOM 0 HA GLU A 11 29.031 20.768 36.426 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.763 21.936 35.837 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.025 21.685 37.407 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.917 19.500 35.488 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.775 20.016 36.926 1.00 0.00 H new ATOM 164 N PHE A 12 27.818 22.852 35.810 1.00 0.00 N ATOM 165 CA PHE A 12 27.079 24.112 35.635 1.00 0.00 C ATOM 166 C PHE A 12 25.817 24.191 36.519 1.00 0.00 C ATOM 167 O PHE A 12 25.614 23.376 37.424 1.00 0.00 O ATOM 168 CB PHE A 12 26.777 24.316 34.135 1.00 0.00 C ATOM 169 CG PHE A 12 26.109 23.148 33.430 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.897 22.138 32.850 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.709 23.079 33.324 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.293 21.055 32.192 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.104 21.984 32.686 1.00 0.00 C ATOM 174 CZ PHE A 12 24.894 20.975 32.110 1.00 0.00 C ATOM 0 H PHE A 12 27.223 22.078 36.105 1.00 0.00 H new ATOM 0 HA PHE A 12 27.705 24.936 35.978 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.139 25.193 34.028 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.713 24.538 33.622 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.974 22.196 32.911 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.098 23.869 33.734 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.905 20.283 31.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.027 21.917 32.638 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.427 20.142 31.606 1.00 0.00 H new ATOM 184 N LEU A 13 25.003 25.230 36.304 1.00 0.00 N ATOM 185 CA LEU A 13 23.724 25.487 36.976 1.00 0.00 C ATOM 186 C LEU A 13 22.631 24.491 36.520 1.00 0.00 C ATOM 187 O LEU A 13 22.921 23.476 35.884 1.00 0.00 O ATOM 188 CB LEU A 13 23.309 26.960 36.736 1.00 0.00 C ATOM 189 CG LEU A 13 24.401 28.008 37.051 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.175 28.430 35.799 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.785 29.277 37.629 1.00 0.00 C ATOM 0 H LEU A 13 25.230 25.952 35.621 1.00 0.00 H new ATOM 0 HA LEU A 13 23.845 25.331 38.048 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.010 27.072 35.694 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.432 27.178 37.345 1.00 0.00 H new ATOM 0 HG LEU A 13 25.073 27.530 37.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.931 29.167 36.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.659 27.558 35.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.486 28.866 35.075 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.573 29.999 37.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 23.087 29.704 36.908 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.254 29.037 38.550 1.00 0.00 H new ATOM 203 N PHE A 14 21.354 24.772 36.799 1.00 0.00 N ATOM 204 CA PHE A 14 20.227 23.956 36.323 1.00 0.00 C ATOM 205 C PHE A 14 20.213 23.823 34.786 1.00 0.00 C ATOM 206 O PHE A 14 20.179 22.715 34.240 1.00 0.00 O ATOM 207 CB PHE A 14 18.901 24.558 36.820 1.00 0.00 C ATOM 208 CG PHE A 14 18.896 24.982 38.278 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.979 24.017 39.299 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.833 26.349 38.615 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.987 24.414 40.650 1.00 0.00 C ATOM 212 CE2 PHE A 14 18.845 26.746 39.963 1.00 0.00 C ATOM 213 CZ PHE A 14 18.919 25.780 40.981 1.00 0.00 C ATOM 0 H PHE A 14 21.070 25.573 37.363 1.00 0.00 H new ATOM 0 HA PHE A 14 20.349 22.953 36.731 1.00 0.00 H new ATOM 0 HB2 PHE A 14 18.659 25.424 36.204 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.107 23.827 36.667 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.037 22.969 39.046 1.00 0.00 H new ATOM 0 HD2 PHE A 14 18.775 27.094 37.835 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.045 23.671 41.431 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.797 27.795 40.217 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.924 26.086 42.017 1.00 0.00 H new ATOM 223 N GLY A 15 20.282 24.958 34.081 1.00 0.00 N ATOM 224 CA GLY A 15 20.290 25.078 32.615 1.00 0.00 C ATOM 225 C GLY A 15 18.948 24.791 31.922 1.00 0.00 C ATOM 226 O GLY A 15 18.502 25.610 31.118 1.00 0.00 O ATOM 0 H GLY A 15 20.337 25.867 34.540 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.607 26.087 32.352 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.039 24.394 32.216 1.00 0.00 H new ATOM 230 N LYS A 16 18.312 23.660 32.269 1.00 0.00 N ATOM 231 CA LYS A 16 17.039 23.107 31.753 1.00 0.00 C ATOM 232 C LYS A 16 16.423 22.116 32.776 1.00 0.00 C ATOM 233 O LYS A 16 17.157 21.638 33.660 1.00 0.00 O ATOM 234 CB LYS A 16 17.315 22.400 30.399 1.00 0.00 C ATOM 235 CG LYS A 16 17.067 23.317 29.183 1.00 0.00 C ATOM 236 CD LYS A 16 17.889 22.897 27.957 1.00 0.00 C ATOM 237 CE LYS A 16 17.965 24.010 26.909 1.00 0.00 C ATOM 238 NZ LYS A 16 16.683 24.234 26.201 1.00 0.00 N ATOM 0 H LYS A 16 18.709 23.050 32.984 1.00 0.00 H new ATOM 0 HA LYS A 16 16.322 23.914 31.601 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.348 22.051 30.380 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.679 21.518 30.319 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.007 23.301 28.929 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.316 24.344 29.449 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.897 22.626 28.272 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.445 22.008 27.510 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.271 24.937 27.394 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.737 23.762 26.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.799 24.999 25.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.400 23.361 25.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.949 24.500 26.888 1.00 0.00 H new