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 -12.056 3.006 0.781 1.00 62.43 N ATOM 171 CA ALA A 11 -13.078 3.528 -0.110 1.00 51.34 C ATOM 172 C ALA A 11 -14.453 3.346 0.537 1.00 31.44 C ATOM 173 O ALA A 11 -15.191 4.314 0.718 1.00 51.04 O ATOM 174 CB ALA A 11 -12.977 2.833 -1.468 1.00 34.10 C ATOM 0 HA ALA A 11 -12.931 4.595 -0.279 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.744 3.225 -2.136 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -11.993 3.017 -1.899 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.122 1.760 -1.339 1.00 34.10 H new ATOM 180 N ILE A 12 -14.757 2.100 0.866 1.00 10.41 N ATOM 181 CA ILE A 12 -16.029 1.778 1.489 1.00 0.11 C ATOM 182 C ILE A 12 -16.087 2.414 2.879 1.00 73.14 C ATOM 183 O ILE A 12 -17.146 2.864 3.317 1.00 4.51 O ATOM 184 CB ILE A 12 -16.256 0.266 1.494 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.492 -0.101 2.319 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.008 -0.474 1.975 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.736 0.621 1.794 1.00 12.32 C ATOM 0 H ILE A 12 -14.143 1.300 0.713 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.853 2.198 0.912 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.446 -0.053 0.469 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.651 -1.179 2.283 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -17.328 0.163 3.364 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.197 -1.548 1.969 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.173 -0.248 1.312 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.763 -0.154 2.988 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.600 0.343 2.398 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.584 1.699 1.854 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -18.911 0.336 0.757 1.00 12.32 H new ATOM 199 N GLY A 13 -14.937 2.433 3.535 1.00 42.02 N ATOM 200 CA GLY A 13 -14.843 3.006 4.866 1.00 33.53 C ATOM 201 C GLY A 13 -15.073 4.518 4.830 1.00 10.52 C ATOM 202 O GLY A 13 -15.551 5.101 5.802 1.00 23.01 O ATOM 0 H GLY A 13 -14.061 2.060 3.169 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.579 2.538 5.520 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.861 2.794 5.288 1.00 33.53 H new ATOM 206 N TYR A 14 -14.723 5.111 3.698 1.00 14.02 N ATOM 207 CA TYR A 14 -14.884 6.544 3.522 1.00 70.43 C ATOM 208 C TYR A 14 -16.355 6.906 3.302 1.00 14.24 C ATOM 209 O TYR A 14 -16.887 7.788 3.974 1.00 60.31 O ATOM 210 CB TYR A 14 -14.090 6.907 2.266 1.00 14.31 C ATOM 211 CG TYR A 14 -14.558 8.192 1.583 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.457 9.401 2.242 1.00 41.55 C ATOM 213 CD2 TYR A 14 -15.082 8.145 0.307 1.00 53.34 C ATOM 214 CE1 TYR A 14 -14.899 10.611 1.599 1.00 55.51 C ATOM 215 CE2 TYR A 14 -15.524 9.355 -0.336 1.00 41.30 C ATOM 216 CZ TYR A 14 -15.410 10.529 0.342 1.00 42.45 C ATOM 217 OH TYR A 14 -15.827 11.672 -0.265 1.00 60.40 O ATOM 0 H TYR A 14 -14.328 4.624 2.893 1.00 14.02 H new ATOM 0 HA TYR A 14 -14.537 7.081 4.405 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.038 7.011 2.531 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -14.159 6.084 1.555 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -14.046 9.439 3.240 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -15.161 7.200 -0.210 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -14.826 11.563 2.104 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -15.937 9.331 -1.334 1.00 41.30 H new ATOM 0 HH TYR A 14 -16.168 11.462 -1.160 1.00 60.40 H new ATOM 227 N ALA A 15 -16.969 6.208 2.359 1.00 33.33 N ATOM 228 CA ALA A 15 -18.368 6.445 2.043 1.00 61.23 C ATOM 229 C ALA A 15 -19.230 6.072 3.251 1.00 51.23 C ATOM 230 O ALA A 15 -20.063 6.861 3.690 1.00 13.42 O ATOM 231 CB ALA A 15 -18.748 5.657 0.788 1.00 42.44 C ATOM 0 H ALA A 15 -16.524 5.478 1.803 1.00 33.33 H new ATOM 0 HA ALA A 15 -18.540 7.500 1.830 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.797 5.834 0.551 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.127 5.981 -0.047 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.591 4.593 0.965 1.00 42.44 H new ATOM 237 N PHE A 16 -18.998 4.867 3.752 1.00 72.32 N ATOM 238 CA PHE A 16 -19.744 4.379 4.899 1.00 10.04 C ATOM 239 C PHE A 16 -19.372 5.156 6.165 1.00 61.43 C ATOM 240 O PHE A 16 -20.242 5.707 6.837 1.00 11.24 O ATOM 241 CB PHE A 16 -19.363 2.909 5.088 1.00 75.50 C ATOM 242 CG PHE A 16 -20.435 2.075 5.793 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.306 2.671 6.650 1.00 2.10 C ATOM 244 CD2 PHE A 16 -20.514 0.736 5.563 1.00 14.42 C ATOM 245 CE1 PHE A 16 -22.299 1.896 7.305 1.00 4.54 C ATOM 246 CE2 PHE A 16 -21.508 -0.038 6.218 1.00 32.25 C ATOM 247 CZ PHE A 16 -22.380 0.558 7.075 1.00 75.03 C ATOM 0 H PHE A 16 -18.305 4.215 3.385 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.813 4.504 4.728 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.158 2.469 4.112 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.438 2.855 5.663 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.243 3.734 6.832 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -19.821 0.263 4.883 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.991 2.369 7.986 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -21.572 -1.101 6.036 1.00 32.25 H new ATOM 0 HZ PHE A 16 -23.136 -0.031 7.573 1.00 75.03 H new ATOM 257 N GLY A 17 -18.079 5.174 6.451 1.00 31.25 N ATOM 258 CA GLY A 17 -17.582 5.873 7.624 1.00 1.51 C ATOM 259 C GLY A 17 -17.996 7.346 7.601 1.00 71.55 C ATOM 260 O GLY A 17 -18.051 7.996 8.643 1.00 12.31 O ATOM 0 H GLY A 17 -17.360 4.716 5.891 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.968 5.397 8.526 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.495 5.798 7.663 1.00 1.51 H new ATOM 264 N ALA A 18 -18.279 7.829 6.400 1.00 10.12 N ATOM 265 CA ALA A 18 -18.687 9.213 6.227 1.00 31.33 C ATOM 266 C ALA A 18 -20.086 9.405 6.816 1.00 53.22 C ATOM 267 O ALA A 18 -20.305 10.305 7.625 1.00 31.25 O ATOM 268 CB ALA A 18 -18.623 9.582 4.743 1.00 62.04 C ATOM 0 H ALA A 18 -18.234 7.287 5.537 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.011 9.882 6.759 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -18.929 10.620 4.613 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.603 9.456 4.380 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.292 8.933 4.178 1.00 62.04 H new ATOM 274 N VAL A 19 -20.997 8.543 6.388 1.00 75.24 N ATOM 275 CA VAL A 19 -22.368 8.606 6.863 1.00 21.44 C ATOM 276 C VAL A 19 -22.406 8.250 8.350 1.00 20.13 C ATOM 277 O VAL A 19 -23.212 8.794 9.103 1.00 40.13 O ATOM 278 CB VAL A 19 -23.261 7.703 6.009 1.00 35.54 C ATOM 279 CG1 VAL A 19 -23.321 8.201 4.564 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.786 6.250 6.069 1.00 4.32 C ATOM 0 H VAL A 19 -20.812 7.797 5.717 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.760 9.618 6.761 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.270 7.743 6.419 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.962 7.542 3.978 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.726 9.213 4.544 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.318 8.204 4.138 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -23.437 5.629 5.454 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.764 6.186 5.695 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.818 5.899 7.100 1.00 4.32 H new ATOM 290 N GLU A 20 -21.523 7.338 8.729 1.00 53.44 N ATOM 291 CA GLU A 20 -21.444 6.901 10.113 1.00 24.40 C ATOM 292 C GLU A 20 -20.867 8.014 10.989 1.00 34.13 C ATOM 293 O GLU A 20 -21.213 8.127 12.164 1.00 2.22 O ATOM 294 CB GLU A 20 -20.616 5.620 10.238 1.00 23.33 C ATOM 295 CG GLU A 20 -21.221 4.492 9.400 1.00 70.53 C ATOM 296 CD GLU A 20 -21.820 3.405 10.295 1.00 11.13 C ATOM 297 OE1 GLU A 20 -21.860 2.230 9.901 1.00 71.23 O ATOM 298 OE2 GLU A 20 -22.252 3.817 11.438 1.00 34.11 O ATOM 0 H GLU A 20 -20.856 6.889 8.102 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.453 6.678 10.461 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.593 5.811 9.913 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -20.567 5.315 11.283 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.993 4.895 8.745 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.453 4.058 8.759 1.00 70.53 H new ATOM 306 N ARG A 21 -19.998 8.810 10.383 1.00 31.12 N ATOM 307 CA ARG A 21 -19.369 9.911 11.093 1.00 13.02 C ATOM 308 C ARG A 21 -20.434 10.833 11.690 1.00 41.42 C ATOM 309 O ARG A 21 -20.340 11.224 12.853 1.00 24.24 O ATOM 310 CB ARG A 21 -18.466 10.722 10.163 1.00 43.11 C ATOM 311 CG ARG A 21 -16.990 10.507 10.507 1.00 43.42 C ATOM 312 CD ARG A 21 -16.093 10.867 9.320 1.00 4.14 C ATOM 313 NE ARG A 21 -16.649 12.035 8.601 1.00 25.42 N ATOM 314 CZ ARG A 21 -16.659 13.292 9.093 1.00 62.14 C ATOM 315 NH1 ARG A 21 -16.142 13.555 10.312 1.00 72.23 N ATOM 316 NH2 ARG A 21 -17.183 14.260 8.364 1.00 31.42 N ATOM 0 H ARG A 21 -19.715 8.714 9.408 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.760 9.487 11.892 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.648 10.431 9.129 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.712 11.781 10.244 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.721 11.117 11.369 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -16.826 9.467 10.789 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.085 11.091 9.670 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.014 10.017 8.643 1.00 4.14 H new ATOM 0 HE ARG A 21 -17.050 11.881 7.676 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -15.740 12.801 10.869 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -16.154 14.508 10.676 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -17.572 14.052 7.444 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -17.199 15.216 8.721 1.00 31.42 H new