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 -13.157 -2.203 4.092 1.00 62.43 N ATOM 171 CA ALA A 11 -14.582 -2.481 4.020 1.00 51.34 C ATOM 172 C ALA A 11 -15.272 -1.912 5.262 1.00 31.44 C ATOM 173 O ALA A 11 -16.178 -1.088 5.151 1.00 51.04 O ATOM 174 CB ALA A 11 -14.801 -3.987 3.870 1.00 34.10 C ATOM 0 HA ALA A 11 -15.024 -1.999 3.148 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -15.869 -4.196 3.816 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -14.317 -4.336 2.958 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.373 -4.504 4.729 1.00 34.10 H new ATOM 180 N ILE A 12 -14.817 -2.376 6.416 1.00 10.41 N ATOM 181 CA ILE A 12 -15.379 -1.925 7.678 1.00 0.11 C ATOM 182 C ILE A 12 -15.095 -0.432 7.852 1.00 73.14 C ATOM 183 O ILE A 12 -15.890 0.289 8.455 1.00 4.51 O ATOM 184 CB ILE A 12 -14.866 -2.787 8.833 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.276 -2.196 10.183 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.353 -2.994 8.733 1.00 35.32 C ATOM 187 CD1 ILE A 12 -16.791 -1.990 10.255 1.00 12.32 C ATOM 0 H ILE A 12 -14.065 -3.060 6.504 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.462 -2.047 7.678 1.00 0.11 H new ATOM 0 HB ILE A 12 -15.331 -3.770 8.758 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.957 -2.860 10.986 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -14.768 -1.244 10.336 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.014 -3.610 9.566 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -13.115 -3.492 7.793 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -12.850 -2.027 8.769 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -17.055 -1.569 11.225 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.103 -1.306 9.465 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.295 -2.948 10.126 1.00 12.32 H new ATOM 199 N GLY A 13 -13.960 -0.011 7.314 1.00 42.02 N ATOM 200 CA GLY A 13 -13.561 1.384 7.403 1.00 33.53 C ATOM 201 C GLY A 13 -14.459 2.267 6.533 1.00 10.52 C ATOM 202 O GLY A 13 -14.663 3.441 6.838 1.00 23.01 O ATOM 0 H GLY A 13 -13.304 -0.611 6.815 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.613 1.716 8.440 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.523 1.490 7.086 1.00 33.53 H new ATOM 206 N TYR A 14 -14.970 1.668 5.467 1.00 14.02 N ATOM 207 CA TYR A 14 -15.840 2.386 4.552 1.00 70.43 C ATOM 208 C TYR A 14 -17.234 2.577 5.156 1.00 14.24 C ATOM 209 O TYR A 14 -17.798 3.668 5.091 1.00 60.31 O ATOM 210 CB TYR A 14 -15.955 1.509 3.304 1.00 14.31 C ATOM 211 CG TYR A 14 -17.214 1.768 2.474 1.00 4.42 C ATOM 212 CD1 TYR A 14 -17.333 2.934 1.747 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.231 0.834 2.453 1.00 53.34 C ATOM 214 CE1 TYR A 14 -18.518 3.179 0.966 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.416 1.079 1.672 1.00 41.30 C ATOM 216 CZ TYR A 14 -19.501 2.238 0.967 1.00 42.45 C ATOM 217 OH TYR A 14 -20.621 2.469 0.230 1.00 60.40 O ATOM 0 H TYR A 14 -14.798 0.694 5.217 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.435 3.374 4.333 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.079 1.672 2.676 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -15.941 0.462 3.606 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.537 3.664 1.763 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.138 -0.079 3.022 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -18.624 4.088 0.393 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.219 0.358 1.647 1.00 41.30 H new ATOM 0 HH TYR A 14 -21.236 1.712 0.324 1.00 60.40 H new ATOM 227 N ALA A 15 -17.748 1.499 5.730 1.00 33.33 N ATOM 228 CA ALA A 15 -19.063 1.534 6.345 1.00 61.23 C ATOM 229 C ALA A 15 -19.000 2.363 7.629 1.00 51.23 C ATOM 230 O ALA A 15 -19.805 3.271 7.828 1.00 13.42 O ATOM 231 CB ALA A 15 -19.548 0.105 6.596 1.00 42.44 C ATOM 0 H ALA A 15 -17.277 0.596 5.782 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.784 2.011 5.681 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.535 0.132 7.058 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.605 -0.432 5.649 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.850 -0.405 7.261 1.00 42.44 H new ATOM 237 N PHE A 16 -18.034 2.019 8.469 1.00 72.32 N ATOM 238 CA PHE A 16 -17.854 2.719 9.730 1.00 10.04 C ATOM 239 C PHE A 16 -17.347 4.144 9.498 1.00 61.43 C ATOM 240 O PHE A 16 -17.957 5.107 9.961 1.00 11.24 O ATOM 241 CB PHE A 16 -16.807 1.942 10.528 1.00 75.50 C ATOM 242 CG PHE A 16 -16.901 2.144 12.042 1.00 65.01 C ATOM 243 CD1 PHE A 16 -17.497 3.260 12.542 1.00 2.10 C ATOM 244 CD2 PHE A 16 -16.388 1.210 12.887 1.00 14.42 C ATOM 245 CE1 PHE A 16 -17.584 3.449 13.947 1.00 4.54 C ATOM 246 CE2 PHE A 16 -16.476 1.399 14.291 1.00 32.25 C ATOM 247 CZ PHE A 16 -17.072 2.514 14.792 1.00 75.03 C ATOM 0 H PHE A 16 -17.368 1.265 8.301 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.805 2.781 10.260 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -16.911 0.880 10.307 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -15.814 2.242 10.193 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -17.904 4.002 11.871 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -15.914 0.325 12.490 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -18.057 4.335 14.344 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -16.069 0.657 14.962 1.00 32.25 H new ATOM 0 HZ PHE A 16 -17.139 2.657 15.860 1.00 75.03 H new ATOM 257 N GLY A 17 -16.236 4.233 8.781 1.00 31.25 N ATOM 258 CA GLY A 17 -15.640 5.524 8.481 1.00 1.51 C ATOM 259 C GLY A 17 -16.637 6.434 7.760 1.00 71.55 C ATOM 260 O GLY A 17 -16.473 7.654 7.748 1.00 12.31 O ATOM 0 H GLY A 17 -15.733 3.432 8.399 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -15.310 6.000 9.405 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.755 5.385 7.860 1.00 1.51 H new ATOM 264 N ALA A 18 -17.646 5.807 7.175 1.00 10.12 N ATOM 265 CA ALA A 18 -18.669 6.544 6.453 1.00 31.33 C ATOM 266 C ALA A 18 -19.533 7.318 7.450 1.00 53.22 C ATOM 267 O ALA A 18 -19.739 8.521 7.297 1.00 31.25 O ATOM 268 CB ALA A 18 -19.489 5.576 5.597 1.00 62.04 C ATOM 0 H ALA A 18 -17.777 4.796 7.186 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.215 7.270 5.778 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -20.256 6.129 5.056 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -18.833 5.074 4.885 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.962 4.834 6.240 1.00 62.04 H new ATOM 274 N VAL A 19 -20.017 6.596 8.449 1.00 75.24 N ATOM 275 CA VAL A 19 -20.855 7.200 9.472 1.00 21.44 C ATOM 276 C VAL A 19 -20.014 8.162 10.312 1.00 20.13 C ATOM 277 O VAL A 19 -20.511 9.191 10.768 1.00 40.13 O ATOM 278 CB VAL A 19 -21.529 6.110 10.308 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.536 5.320 9.469 1.00 33.10 C ATOM 280 CG2 VAL A 19 -20.489 5.179 10.936 1.00 4.32 C ATOM 0 H VAL A 19 -19.845 5.598 8.573 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.655 7.782 9.015 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.075 6.597 11.116 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.001 4.552 10.087 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.304 5.995 9.091 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.022 4.850 8.631 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -20.994 4.414 11.525 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.904 4.704 10.149 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.827 5.756 11.582 1.00 4.32 H new ATOM 290 N GLU A 20 -18.753 7.795 10.491 1.00 53.44 N ATOM 291 CA GLU A 20 -17.838 8.613 11.268 1.00 24.40 C ATOM 292 C GLU A 20 -17.497 9.896 10.508 1.00 34.13 C ATOM 293 O GLU A 20 -17.252 10.936 11.117 1.00 2.22 O ATOM 294 CB GLU A 20 -16.571 7.832 11.623 1.00 23.33 C ATOM 295 CG GLU A 20 -16.904 6.602 12.469 1.00 70.53 C ATOM 296 CD GLU A 20 -17.077 6.979 13.941 1.00 11.13 C ATOM 297 OE1 GLU A 20 -16.695 6.203 14.829 1.00 71.23 O ATOM 298 OE2 GLU A 20 -17.630 8.126 14.148 1.00 34.11 O ATOM 0 H GLU A 20 -18.344 6.942 10.111 1.00 53.44 H new ATOM 0 HA GLU A 20 -18.329 8.887 12.201 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -16.062 7.523 10.710 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -15.883 8.477 12.168 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.818 6.138 12.099 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.109 5.863 12.370 1.00 70.53 H new ATOM 306 N ARG A 21 -17.492 9.780 9.188 1.00 31.12 N ATOM 307 CA ARG A 21 -17.184 10.918 8.338 1.00 13.02 C ATOM 308 C ARG A 21 -18.119 12.087 8.658 1.00 41.42 C ATOM 309 O ARG A 21 -17.667 13.218 8.831 1.00 24.24 O ATOM 310 CB ARG A 21 -17.323 10.554 6.858 1.00 43.11 C ATOM 311 CG ARG A 21 -15.959 10.551 6.165 1.00 43.42 C ATOM 312 CD ARG A 21 -16.032 9.835 4.815 1.00 4.14 C ATOM 313 NE ARG A 21 -14.879 8.919 4.665 1.00 25.42 N ATOM 314 CZ ARG A 21 -13.591 9.323 4.628 1.00 62.14 C ATOM 315 NH1 ARG A 21 -13.281 10.633 4.729 1.00 72.23 N ATOM 316 NH2 ARG A 21 -12.640 8.418 4.491 1.00 31.42 N ATOM 0 H ARG A 21 -17.696 8.916 8.686 1.00 31.12 H new ATOM 0 HA ARG A 21 -16.152 11.209 8.534 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.786 9.572 6.763 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -17.984 11.267 6.365 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.619 11.576 6.019 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.224 10.059 6.802 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -16.964 9.275 4.741 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.034 10.566 4.006 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.069 7.920 4.585 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -14.022 11.326 4.834 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -12.306 10.930 4.700 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -12.883 7.430 4.415 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -11.662 8.706 4.461 1.00 31.42 H new