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 -9.849 3.708 8.495 1.00 62.43 N ATOM 171 CA ALA A 11 -9.695 4.747 9.499 1.00 51.34 C ATOM 172 C ALA A 11 -9.904 6.115 8.848 1.00 31.44 C ATOM 173 O ALA A 11 -10.625 6.957 9.381 1.00 51.04 O ATOM 174 CB ALA A 11 -8.321 4.618 10.160 1.00 34.10 C ATOM 0 HA ALA A 11 -10.445 4.638 10.283 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -8.205 5.397 10.913 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -8.235 3.640 10.634 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -7.542 4.725 9.405 1.00 34.10 H new ATOM 180 N ILE A 12 -9.259 6.295 7.704 1.00 10.41 N ATOM 181 CA ILE A 12 -9.364 7.547 6.975 1.00 0.11 C ATOM 182 C ILE A 12 -10.768 7.667 6.377 1.00 73.14 C ATOM 183 O ILE A 12 -11.296 8.769 6.240 1.00 4.51 O ATOM 184 CB ILE A 12 -8.244 7.660 5.939 1.00 54.43 C ATOM 185 CG1 ILE A 12 -7.684 9.083 5.889 1.00 15.21 C ATOM 186 CG2 ILE A 12 -8.716 7.180 4.565 1.00 35.32 C ATOM 187 CD1 ILE A 12 -8.807 10.106 5.704 1.00 12.32 C ATOM 0 H ILE A 12 -8.662 5.594 7.265 1.00 10.41 H new ATOM 0 HA ILE A 12 -9.230 8.393 7.649 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.429 7.004 6.245 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.140 9.297 6.809 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -6.970 9.169 5.070 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -7.900 7.271 3.848 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -9.026 6.137 4.631 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -9.558 7.789 4.236 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -8.383 11.110 5.672 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -9.333 9.904 4.771 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.506 10.034 6.537 1.00 12.32 H new ATOM 199 N GLY A 13 -11.332 6.518 6.037 1.00 42.02 N ATOM 200 CA GLY A 13 -12.663 6.480 5.456 1.00 33.53 C ATOM 201 C GLY A 13 -13.722 6.875 6.489 1.00 10.52 C ATOM 202 O GLY A 13 -14.782 7.386 6.131 1.00 23.01 O ATOM 0 H GLY A 13 -10.891 5.605 6.153 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -12.711 7.157 4.603 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.872 5.478 5.080 1.00 33.53 H new ATOM 206 N TYR A 14 -13.398 6.622 7.747 1.00 14.02 N ATOM 207 CA TYR A 14 -14.308 6.944 8.834 1.00 70.43 C ATOM 208 C TYR A 14 -14.384 8.456 9.055 1.00 14.24 C ATOM 209 O TYR A 14 -15.473 9.029 9.077 1.00 60.31 O ATOM 210 CB TYR A 14 -13.720 6.287 10.085 1.00 14.31 C ATOM 211 CG TYR A 14 -14.173 6.931 11.396 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.509 6.928 11.742 1.00 53.34 C ATOM 213 CD2 TYR A 14 -13.245 7.515 12.235 1.00 41.55 C ATOM 214 CE1 TYR A 14 -15.935 7.535 12.977 1.00 41.30 C ATOM 215 CE2 TYR A 14 -13.671 8.122 13.469 1.00 55.51 C ATOM 216 CZ TYR A 14 -14.995 8.101 13.779 1.00 42.45 C ATOM 217 OH TYR A 14 -15.397 8.674 14.946 1.00 60.40 O ATOM 0 H TYR A 14 -12.518 6.198 8.039 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.314 6.590 8.610 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -13.998 5.233 10.094 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -12.632 6.329 10.028 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.235 6.470 11.087 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -12.199 7.516 11.966 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -16.977 7.540 13.259 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -12.955 8.584 14.133 1.00 55.51 H new ATOM 0 HH TYR A 14 -14.618 9.037 15.417 1.00 60.40 H new ATOM 227 N ALA A 15 -13.215 9.058 9.213 1.00 33.33 N ATOM 228 CA ALA A 15 -13.137 10.493 9.431 1.00 61.23 C ATOM 229 C ALA A 15 -13.489 11.222 8.134 1.00 51.23 C ATOM 230 O ALA A 15 -14.342 12.108 8.127 1.00 13.42 O ATOM 231 CB ALA A 15 -11.741 10.856 9.943 1.00 42.44 C ATOM 0 H ALA A 15 -12.315 8.579 9.195 1.00 33.33 H new ATOM 0 HA ALA A 15 -13.855 10.805 10.190 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -11.682 11.932 10.107 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -11.551 10.335 10.881 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -10.995 10.560 9.206 1.00 42.44 H new ATOM 237 N PHE A 16 -12.816 10.821 7.065 1.00 72.32 N ATOM 238 CA PHE A 16 -13.048 11.426 5.764 1.00 10.04 C ATOM 239 C PHE A 16 -14.474 11.157 5.280 1.00 61.43 C ATOM 240 O PHE A 16 -15.212 12.088 4.964 1.00 11.24 O ATOM 241 CB PHE A 16 -12.061 10.780 4.789 1.00 75.50 C ATOM 242 CG PHE A 16 -11.916 11.530 3.463 1.00 65.01 C ATOM 243 CD1 PHE A 16 -12.720 12.593 3.191 1.00 2.10 C ATOM 244 CD2 PHE A 16 -10.983 11.134 2.556 1.00 14.42 C ATOM 245 CE1 PHE A 16 -12.585 13.290 1.961 1.00 4.54 C ATOM 246 CE2 PHE A 16 -10.847 11.830 1.326 1.00 32.25 C ATOM 247 CZ PHE A 16 -11.651 12.893 1.055 1.00 75.03 C ATOM 0 H PHE A 16 -12.110 10.085 7.073 1.00 72.32 H new ATOM 0 HA PHE A 16 -12.912 12.506 5.826 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -11.084 10.715 5.267 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -12.384 9.759 4.584 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -13.461 12.907 3.911 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -10.345 10.290 2.772 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -13.223 14.134 1.745 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -10.106 11.516 0.606 1.00 32.25 H new ATOM 0 HZ PHE A 16 -11.548 13.423 0.119 1.00 75.03 H new ATOM 257 N GLY A 17 -14.820 9.879 5.240 1.00 31.25 N ATOM 258 CA GLY A 17 -16.145 9.475 4.800 1.00 1.51 C ATOM 259 C GLY A 17 -17.228 10.086 5.693 1.00 71.55 C ATOM 260 O GLY A 17 -18.384 10.190 5.287 1.00 12.31 O ATOM 0 H GLY A 17 -14.206 9.109 5.505 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.301 9.788 3.767 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.223 8.388 4.819 1.00 1.51 H new ATOM 264 N ALA A 18 -16.814 10.473 6.890 1.00 10.12 N ATOM 265 CA ALA A 18 -17.735 11.070 7.843 1.00 31.33 C ATOM 266 C ALA A 18 -18.079 12.490 7.390 1.00 53.22 C ATOM 267 O ALA A 18 -19.252 12.854 7.318 1.00 31.25 O ATOM 268 CB ALA A 18 -17.113 11.038 9.240 1.00 62.04 C ATOM 0 H ALA A 18 -15.854 10.385 7.222 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.665 10.503 7.887 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.803 11.485 9.956 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.913 10.005 9.526 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.179 11.600 9.236 1.00 62.04 H new ATOM 274 N VAL A 19 -17.037 13.254 7.097 1.00 75.24 N ATOM 275 CA VAL A 19 -17.216 14.625 6.654 1.00 21.44 C ATOM 276 C VAL A 19 -17.905 14.630 5.289 1.00 20.13 C ATOM 277 O VAL A 19 -18.736 15.493 5.012 1.00 40.13 O ATOM 278 CB VAL A 19 -15.869 15.353 6.648 1.00 35.54 C ATOM 279 CG1 VAL A 19 -15.318 15.501 8.067 1.00 33.10 C ATOM 280 CG2 VAL A 19 -14.864 14.638 5.741 1.00 4.32 C ATOM 0 H VAL A 19 -16.066 12.949 7.158 1.00 75.24 H new ATOM 0 HA VAL A 19 -17.861 15.169 7.345 1.00 21.44 H new ATOM 0 HB VAL A 19 -16.031 16.353 6.247 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -14.361 16.021 8.033 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -16.021 16.073 8.672 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -15.179 14.514 8.508 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -13.916 15.175 5.754 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -14.710 13.620 6.100 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -15.250 14.609 4.722 1.00 4.32 H new ATOM 290 N GLU A 20 -17.532 13.657 4.470 1.00 53.44 N ATOM 291 CA GLU A 20 -18.104 13.538 3.140 1.00 24.40 C ATOM 292 C GLU A 20 -19.586 13.170 3.230 1.00 34.13 C ATOM 293 O GLU A 20 -20.378 13.555 2.372 1.00 2.22 O ATOM 294 CB GLU A 20 -17.335 12.514 2.302 1.00 23.33 C ATOM 295 CG GLU A 20 -15.868 12.922 2.150 1.00 70.53 C ATOM 296 CD GLU A 20 -15.623 13.596 0.797 1.00 11.13 C ATOM 297 OE1 GLU A 20 -15.384 14.812 0.746 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.689 12.809 -0.223 1.00 34.11 O ATOM 0 H GLU A 20 -16.841 12.944 4.702 1.00 53.44 H new ATOM 0 HA GLU A 20 -18.019 14.504 2.642 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.397 11.533 2.773 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.795 12.424 1.318 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -15.591 13.603 2.955 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -15.231 12.043 2.243 1.00 70.53 H new ATOM 306 N ARG A 21 -19.916 12.427 4.277 1.00 31.12 N ATOM 307 CA ARG A 21 -21.289 12.003 4.490 1.00 13.02 C ATOM 308 C ARG A 21 -22.222 13.216 4.519 1.00 41.42 C ATOM 309 O ARG A 21 -23.359 13.140 4.057 1.00 24.24 O ATOM 310 CB ARG A 21 -21.429 11.230 5.803 1.00 43.11 C ATOM 311 CG ARG A 21 -21.780 9.764 5.541 1.00 43.42 C ATOM 312 CD ARG A 21 -21.589 8.920 6.803 1.00 4.14 C ATOM 313 NE ARG A 21 -20.397 8.056 6.659 1.00 25.42 N ATOM 314 CZ ARG A 21 -19.817 7.390 7.679 1.00 62.14 C ATOM 315 NH1 ARG A 21 -20.317 7.482 8.930 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.754 6.645 7.436 1.00 31.42 N ATOM 0 H ARG A 21 -19.256 12.108 4.986 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.565 11.348 3.664 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -20.497 11.290 6.365 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.203 11.689 6.419 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -22.813 9.689 5.202 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -21.152 9.374 4.740 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -21.475 9.570 7.671 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -22.473 8.307 6.978 1.00 4.14 H new ATOM 0 HE ARG A 21 -19.988 7.958 5.730 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.139 8.058 9.109 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -19.872 6.975 9.695 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -18.383 6.579 6.488 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.304 6.135 8.196 1.00 31.42 H new