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 -12.097 1.015 0.669 1.00 62.43 N ATOM 171 CA ALA A 11 -13.042 1.628 -0.249 1.00 51.34 C ATOM 172 C ALA A 11 -14.397 1.779 0.445 1.00 31.44 C ATOM 173 O ALA A 11 -14.922 2.886 0.556 1.00 51.04 O ATOM 174 CB ALA A 11 -13.131 0.789 -1.526 1.00 34.10 C ATOM 0 HA ALA A 11 -12.706 2.624 -0.536 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.840 1.249 -2.215 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.149 0.737 -1.997 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.467 -0.218 -1.277 1.00 34.10 H new ATOM 180 N ILE A 12 -14.925 0.650 0.894 1.00 10.41 N ATOM 181 CA ILE A 12 -16.209 0.643 1.575 1.00 0.11 C ATOM 182 C ILE A 12 -16.106 1.470 2.858 1.00 73.14 C ATOM 183 O ILE A 12 -17.079 2.095 3.278 1.00 4.51 O ATOM 184 CB ILE A 12 -16.686 -0.792 1.804 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.917 -0.822 2.712 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.553 -1.666 2.346 1.00 35.32 C ATOM 187 CD1 ILE A 12 -19.044 0.038 2.137 1.00 12.32 C ATOM 0 H ILE A 12 -14.487 -0.266 0.800 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.972 1.112 0.954 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.984 -1.211 0.843 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.262 -1.849 2.829 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -17.650 -0.461 3.705 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.919 -2.681 2.500 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.731 -1.681 1.630 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.201 -1.259 3.294 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.907 -0.001 2.802 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.704 1.069 2.044 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.326 -0.341 1.154 1.00 12.32 H new ATOM 199 N GLY A 13 -14.918 1.446 3.445 1.00 42.02 N ATOM 200 CA GLY A 13 -14.675 2.186 4.671 1.00 33.53 C ATOM 201 C GLY A 13 -14.635 3.692 4.405 1.00 10.52 C ATOM 202 O GLY A 13 -14.974 4.490 5.279 1.00 23.01 O ATOM 0 H GLY A 13 -14.114 0.926 3.094 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.457 1.962 5.396 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.731 1.866 5.112 1.00 33.53 H new ATOM 206 N TYR A 14 -14.218 4.036 3.196 1.00 14.02 N ATOM 207 CA TYR A 14 -14.130 5.432 2.804 1.00 70.43 C ATOM 208 C TYR A 14 -15.518 6.014 2.528 1.00 14.24 C ATOM 209 O TYR A 14 -15.854 7.089 3.022 1.00 60.31 O ATOM 210 CB TYR A 14 -13.314 5.456 1.509 1.00 14.31 C ATOM 211 CG TYR A 14 -13.564 6.688 0.639 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.642 6.717 -0.222 1.00 41.55 C ATOM 213 CD2 TYR A 14 -12.712 7.771 0.714 1.00 53.34 C ATOM 214 CE1 TYR A 14 -14.878 7.877 -1.042 1.00 55.51 C ATOM 215 CE2 TYR A 14 -12.947 8.931 -0.107 1.00 41.30 C ATOM 216 CZ TYR A 14 -14.019 8.927 -0.944 1.00 42.45 C ATOM 217 OH TYR A 14 -14.242 10.022 -1.718 1.00 60.40 O ATOM 0 H TYR A 14 -13.937 3.372 2.475 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.674 6.024 3.597 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.254 5.409 1.759 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.545 4.562 0.930 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -15.309 5.870 -0.281 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -11.869 7.749 1.388 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -15.718 7.912 -1.720 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -12.287 9.784 -0.059 1.00 41.30 H new ATOM 0 HH TYR A 14 -13.550 10.693 -1.542 1.00 60.40 H new ATOM 227 N ALA A 15 -16.287 5.277 1.740 1.00 33.33 N ATOM 228 CA ALA A 15 -17.631 5.706 1.393 1.00 61.23 C ATOM 229 C ALA A 15 -18.533 5.589 2.622 1.00 51.23 C ATOM 230 O ALA A 15 -19.228 6.539 2.979 1.00 13.42 O ATOM 231 CB ALA A 15 -18.143 4.876 0.213 1.00 42.44 C ATOM 0 H ALA A 15 -16.005 4.386 1.332 1.00 33.33 H new ATOM 0 HA ALA A 15 -17.632 6.751 1.082 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.151 5.198 -0.048 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -17.484 5.017 -0.644 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.158 3.822 0.489 1.00 42.44 H new ATOM 237 N PHE A 16 -18.492 4.415 3.237 1.00 72.32 N ATOM 238 CA PHE A 16 -19.298 4.163 4.420 1.00 10.04 C ATOM 239 C PHE A 16 -18.818 5.008 5.601 1.00 61.43 C ATOM 240 O PHE A 16 -19.600 5.746 6.199 1.00 11.24 O ATOM 241 CB PHE A 16 -19.130 2.682 4.766 1.00 75.50 C ATOM 242 CG PHE A 16 -20.154 2.159 5.775 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.045 3.014 6.345 1.00 2.10 C ATOM 244 CD2 PHE A 16 -20.175 0.838 6.101 1.00 14.42 C ATOM 245 CE1 PHE A 16 -21.997 2.528 7.281 1.00 4.54 C ATOM 246 CE2 PHE A 16 -21.126 0.353 7.038 1.00 32.25 C ATOM 247 CZ PHE A 16 -22.017 1.209 7.607 1.00 75.03 C ATOM 0 H PHE A 16 -17.914 3.629 2.939 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.339 4.421 4.224 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.204 2.095 3.851 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.128 2.524 5.165 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.029 4.062 6.086 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -19.469 0.158 5.647 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.705 3.207 7.733 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -21.142 -0.695 7.299 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.741 0.840 8.318 1.00 75.03 H new ATOM 257 N GLY A 17 -17.535 4.872 5.902 1.00 31.25 N ATOM 258 CA GLY A 17 -16.942 5.615 7.001 1.00 1.51 C ATOM 259 C GLY A 17 -17.115 7.123 6.801 1.00 71.55 C ATOM 260 O GLY A 17 -17.070 7.889 7.762 1.00 12.31 O ATOM 0 H GLY A 17 -16.890 4.259 5.404 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.406 5.314 7.940 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -15.882 5.374 7.077 1.00 1.51 H new ATOM 264 N ALA A 18 -17.308 7.502 5.547 1.00 10.12 N ATOM 265 CA ALA A 18 -17.488 8.904 5.208 1.00 31.33 C ATOM 266 C ALA A 18 -18.823 9.393 5.772 1.00 53.22 C ATOM 267 O ALA A 18 -18.876 10.417 6.451 1.00 31.25 O ATOM 268 CB ALA A 18 -17.396 9.079 3.691 1.00 62.04 C ATOM 0 H ALA A 18 -17.344 6.863 4.753 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.700 9.511 5.654 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.531 10.130 3.437 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.418 8.745 3.345 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.173 8.487 3.209 1.00 62.04 H new ATOM 274 N VAL A 19 -19.869 8.638 5.470 1.00 75.24 N ATOM 275 CA VAL A 19 -21.200 8.982 5.938 1.00 21.44 C ATOM 276 C VAL A 19 -21.271 8.780 7.453 1.00 20.13 C ATOM 277 O VAL A 19 -21.961 9.523 8.150 1.00 40.13 O ATOM 278 CB VAL A 19 -22.249 8.168 5.176 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.271 8.551 3.695 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.012 6.667 5.351 1.00 4.32 C ATOM 0 H VAL A 19 -19.821 7.789 4.907 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.416 10.032 5.740 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.226 8.404 5.597 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.025 7.958 3.177 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.511 9.610 3.596 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.293 8.359 3.255 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.771 6.112 4.800 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.024 6.408 4.970 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.072 6.410 6.409 1.00 4.32 H new ATOM 290 N GLU A 20 -20.551 7.770 7.918 1.00 53.44 N ATOM 291 CA GLU A 20 -20.524 7.461 9.337 1.00 24.40 C ATOM 292 C GLU A 20 -19.749 8.537 10.100 1.00 34.13 C ATOM 293 O GLU A 20 -20.064 8.835 11.251 1.00 2.22 O ATOM 294 CB GLU A 20 -19.924 6.075 9.585 1.00 23.33 C ATOM 295 CG GLU A 20 -20.740 4.990 8.878 1.00 70.53 C ATOM 296 CD GLU A 20 -21.492 4.124 9.890 1.00 11.13 C ATOM 297 OE1 GLU A 20 -20.877 3.286 10.567 1.00 71.23 O ATOM 298 OE2 GLU A 20 -22.761 4.347 9.962 1.00 34.11 O ATOM 0 H GLU A 20 -19.982 7.155 7.337 1.00 53.44 H new ATOM 0 HA GLU A 20 -21.550 7.449 9.706 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -18.894 6.051 9.228 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -19.895 5.874 10.656 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.449 5.452 8.192 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.078 4.364 8.279 1.00 70.53 H new ATOM 306 N ARG A 21 -18.751 9.093 9.428 1.00 31.12 N ATOM 307 CA ARG A 21 -17.930 10.130 10.028 1.00 13.02 C ATOM 308 C ARG A 21 -18.808 11.272 10.542 1.00 41.42 C ATOM 309 O ARG A 21 -18.529 11.852 11.590 1.00 24.24 O ATOM 310 CB ARG A 21 -16.921 10.686 9.020 1.00 43.11 C ATOM 311 CG ARG A 21 -15.502 10.221 9.352 1.00 43.42 C ATOM 312 CD ARG A 21 -14.502 10.718 8.305 1.00 4.14 C ATOM 313 NE ARG A 21 -14.829 12.108 7.915 1.00 25.42 N ATOM 314 CZ ARG A 21 -14.678 13.177 8.726 1.00 62.14 C ATOM 315 NH1 ARG A 21 -14.205 13.024 9.981 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.001 14.374 8.273 1.00 31.42 N ATOM 0 H ARG A 21 -18.493 8.844 8.473 1.00 31.12 H new ATOM 0 HA ARG A 21 -17.387 9.682 10.860 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.188 10.360 8.015 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -16.961 11.775 9.023 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.216 10.590 10.337 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.474 9.132 9.399 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -13.490 10.672 8.706 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -14.527 10.070 7.429 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.191 12.268 6.975 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -13.958 12.095 10.323 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -14.094 13.837 10.587 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -15.358 14.481 7.324 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -14.893 15.192 8.872 1.00 31.42 H new