USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 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 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 170 N ALA A 11 -9.297 5.409 1.250 1.00 62.43 N ATOM 171 CA ALA A 11 -9.803 6.424 0.342 1.00 51.34 C ATOM 172 C ALA A 11 -11.328 6.330 0.276 1.00 31.44 C ATOM 173 O ALA A 11 -12.022 7.337 0.401 1.00 51.04 O ATOM 174 CB ALA A 11 -9.148 6.255 -1.030 1.00 34.10 C ATOM 0 HA ALA A 11 -9.550 7.421 0.703 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.528 7.017 -1.711 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -8.068 6.361 -0.933 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -9.381 5.266 -1.425 1.00 34.10 H new ATOM 180 N ILE A 12 -11.805 5.110 0.080 1.00 10.41 N ATOM 181 CA ILE A 12 -13.236 4.869 -0.004 1.00 0.11 C ATOM 182 C ILE A 12 -13.864 5.063 1.377 1.00 73.14 C ATOM 183 O ILE A 12 -15.013 5.485 1.488 1.00 4.51 O ATOM 184 CB ILE A 12 -13.514 3.496 -0.618 1.00 54.43 C ATOM 185 CG1 ILE A 12 -14.702 3.556 -1.580 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.710 2.438 0.469 1.00 35.32 C ATOM 187 CD1 ILE A 12 -15.976 3.987 -0.852 1.00 12.32 C ATOM 0 H ILE A 12 -11.226 4.277 -0.023 1.00 10.41 H new ATOM 0 HA ILE A 12 -13.704 5.592 -0.672 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.642 3.200 -1.201 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.486 4.256 -2.387 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -14.854 2.578 -2.038 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.906 1.471 0.005 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.809 2.372 1.079 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.555 2.716 1.099 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -16.805 4.021 -1.559 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -16.203 3.272 -0.061 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -15.829 4.975 -0.416 1.00 12.32 H new ATOM 199 N GLY A 13 -13.080 4.746 2.398 1.00 42.02 N ATOM 200 CA GLY A 13 -13.545 4.879 3.767 1.00 33.53 C ATOM 201 C GLY A 13 -13.708 6.352 4.151 1.00 10.52 C ATOM 202 O GLY A 13 -14.522 6.687 5.009 1.00 23.01 O ATOM 0 H GLY A 13 -12.126 4.398 2.303 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.497 4.362 3.883 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.837 4.399 4.443 1.00 33.53 H new ATOM 206 N TYR A 14 -12.922 7.192 3.493 1.00 14.02 N ATOM 207 CA TYR A 14 -12.970 8.621 3.754 1.00 70.43 C ATOM 208 C TYR A 14 -14.252 9.238 3.192 1.00 14.24 C ATOM 209 O TYR A 14 -14.981 9.923 3.909 1.00 60.31 O ATOM 210 CB TYR A 14 -11.767 9.223 3.023 1.00 14.31 C ATOM 211 CG TYR A 14 -11.924 10.706 2.684 1.00 4.42 C ATOM 212 CD1 TYR A 14 -11.837 11.656 3.682 1.00 53.34 C ATOM 213 CD2 TYR A 14 -12.153 11.095 1.380 1.00 41.55 C ATOM 214 CE1 TYR A 14 -11.984 13.052 3.362 1.00 41.30 C ATOM 215 CE2 TYR A 14 -12.300 12.491 1.060 1.00 55.51 C ATOM 216 CZ TYR A 14 -12.209 13.401 2.068 1.00 42.45 C ATOM 217 OH TYR A 14 -12.348 14.719 1.765 1.00 60.40 O ATOM 0 H TYR A 14 -12.249 6.911 2.780 1.00 14.02 H new ATOM 0 HA TYR A 14 -12.950 8.816 4.826 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -10.878 9.094 3.640 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -11.599 8.666 2.101 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -11.659 11.352 4.703 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -12.222 10.352 0.599 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -11.917 13.805 4.133 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -12.478 12.809 0.043 1.00 55.51 H new ATOM 0 HH TYR A 14 -12.503 14.819 0.802 1.00 60.40 H new ATOM 227 N ALA A 15 -14.490 8.972 1.916 1.00 33.33 N ATOM 228 CA ALA A 15 -15.672 9.493 1.251 1.00 61.23 C ATOM 229 C ALA A 15 -16.910 8.761 1.774 1.00 51.23 C ATOM 230 O ALA A 15 -17.881 9.394 2.187 1.00 13.42 O ATOM 231 CB ALA A 15 -15.509 9.353 -0.264 1.00 42.44 C ATOM 0 H ALA A 15 -13.884 8.402 1.325 1.00 33.33 H new ATOM 0 HA ALA A 15 -15.799 10.553 1.469 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -16.396 9.744 -0.763 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -14.633 9.914 -0.589 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -15.382 8.301 -0.521 1.00 42.44 H new ATOM 237 N PHE A 16 -16.835 7.439 1.741 1.00 72.32 N ATOM 238 CA PHE A 16 -17.938 6.615 2.206 1.00 10.04 C ATOM 239 C PHE A 16 -18.177 6.816 3.705 1.00 61.43 C ATOM 240 O PHE A 16 -19.287 7.145 4.120 1.00 11.24 O ATOM 241 CB PHE A 16 -17.544 5.158 1.956 1.00 75.50 C ATOM 242 CG PHE A 16 -18.710 4.172 2.053 1.00 65.01 C ATOM 243 CD1 PHE A 16 -19.933 4.605 2.462 1.00 14.42 C ATOM 244 CD2 PHE A 16 -18.524 2.865 1.729 1.00 2.10 C ATOM 245 CE1 PHE A 16 -21.015 3.689 2.552 1.00 32.25 C ATOM 246 CE2 PHE A 16 -19.607 1.950 1.819 1.00 4.54 C ATOM 247 CZ PHE A 16 -20.829 2.382 2.228 1.00 75.03 C ATOM 0 H PHE A 16 -16.028 6.918 1.399 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.853 6.885 1.679 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.096 5.078 0.966 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -16.778 4.871 2.676 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -20.081 5.644 2.718 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -17.553 2.522 1.403 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -21.986 4.031 2.878 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -19.459 0.911 1.562 1.00 4.54 H new ATOM 0 HZ PHE A 16 -21.653 1.687 2.296 1.00 75.03 H new ATOM 257 N GLY A 17 -17.119 6.609 4.473 1.00 31.25 N ATOM 258 CA GLY A 17 -17.200 6.763 5.916 1.00 1.51 C ATOM 259 C GLY A 17 -17.617 8.187 6.293 1.00 71.55 C ATOM 260 O GLY A 17 -18.105 8.423 7.397 1.00 12.31 O ATOM 0 H GLY A 17 -16.200 6.336 4.124 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.918 6.050 6.322 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.234 6.532 6.365 1.00 1.51 H new ATOM 264 N ALA A 18 -17.409 9.098 5.353 1.00 10.12 N ATOM 265 CA ALA A 18 -17.757 10.492 5.573 1.00 31.33 C ATOM 266 C ALA A 18 -19.279 10.646 5.529 1.00 53.22 C ATOM 267 O ALA A 18 -19.870 11.256 6.418 1.00 31.25 O ATOM 268 CB ALA A 18 -17.052 11.363 4.532 1.00 62.04 C ATOM 0 H ALA A 18 -17.004 8.898 4.438 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.421 10.822 6.556 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.312 12.409 4.696 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.973 11.239 4.624 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -17.368 11.063 3.533 1.00 62.04 H new ATOM 274 N VAL A 19 -19.868 10.083 4.485 1.00 75.24 N ATOM 275 CA VAL A 19 -21.309 10.150 4.314 1.00 21.44 C ATOM 276 C VAL A 19 -21.987 9.289 5.381 1.00 20.13 C ATOM 277 O VAL A 19 -23.056 9.639 5.881 1.00 40.13 O ATOM 278 CB VAL A 19 -21.687 9.741 2.888 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.175 10.762 1.871 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.169 8.339 2.565 1.00 4.32 C ATOM 0 H VAL A 19 -19.374 9.578 3.749 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.661 11.173 4.450 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.775 9.720 2.823 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.457 10.448 0.866 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -21.613 11.737 2.082 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -20.089 10.830 1.939 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.451 8.073 1.546 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.083 8.322 2.657 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.603 7.621 3.261 1.00 4.32 H new ATOM 290 N GLU A 20 -21.338 8.178 5.700 1.00 53.44 N ATOM 291 CA GLU A 20 -21.864 7.264 6.699 1.00 24.40 C ATOM 292 C GLU A 20 -21.813 7.908 8.086 1.00 34.13 C ATOM 293 O GLU A 20 -22.662 7.634 8.933 1.00 2.22 O ATOM 294 CB GLU A 20 -21.104 5.936 6.683 1.00 23.33 C ATOM 295 CG GLU A 20 -21.243 5.242 5.326 1.00 70.53 C ATOM 296 CD GLU A 20 -21.885 3.862 5.479 1.00 11.13 C ATOM 297 OE1 GLU A 20 -23.083 3.702 5.201 1.00 71.23 O ATOM 298 OE2 GLU A 20 -21.093 2.936 5.903 1.00 34.11 O ATOM 0 H GLU A 20 -20.452 7.891 5.284 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.905 7.051 6.456 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.050 6.113 6.899 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -21.485 5.285 7.469 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.848 5.857 4.660 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.261 5.141 4.863 1.00 70.53 H new ATOM 306 N ARG A 21 -20.809 8.751 8.276 1.00 31.12 N ATOM 307 CA ARG A 21 -20.636 9.435 9.546 1.00 13.02 C ATOM 308 C ARG A 21 -21.917 10.181 9.925 1.00 41.42 C ATOM 309 O ARG A 21 -22.321 10.174 11.087 1.00 24.24 O ATOM 310 CB ARG A 21 -19.475 10.430 9.481 1.00 43.11 C ATOM 311 CG ARG A 21 -18.307 9.965 10.354 1.00 43.42 C ATOM 312 CD ARG A 21 -17.142 10.954 10.281 1.00 4.14 C ATOM 313 NE ARG A 21 -17.656 12.339 10.206 1.00 25.42 N ATOM 314 CZ ARG A 21 -18.151 13.021 11.262 1.00 62.14 C ATOM 315 NH1 ARG A 21 -18.200 12.450 12.484 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.585 14.254 11.080 1.00 31.42 N ATOM 0 H ARG A 21 -20.107 8.976 7.571 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.413 8.682 10.302 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.142 10.539 8.449 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.813 11.412 9.812 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -18.638 9.863 11.387 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -17.974 8.980 10.028 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -16.504 10.842 11.157 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.526 10.739 9.408 1.00 4.14 H new ATOM 0 HE ARG A 21 -17.635 12.808 9.301 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.862 11.497 12.615 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -18.575 12.972 13.276 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -18.544 14.678 10.153 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.962 14.783 11.866 1.00 31.42 H new