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 -13.288 -0.662 7.068 1.00 62.43 N ATOM 171 CA ALA A 11 -13.754 -0.457 8.429 1.00 51.34 C ATOM 172 C ALA A 11 -13.104 0.804 9.002 1.00 31.44 C ATOM 173 O ALA A 11 -13.798 1.726 9.427 1.00 51.04 O ATOM 174 CB ALA A 11 -13.450 -1.701 9.266 1.00 34.10 C ATOM 0 HA ALA A 11 -14.834 -0.308 8.446 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.800 -1.547 10.287 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.959 -2.563 8.834 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.375 -1.880 9.274 1.00 34.10 H new ATOM 180 N ILE A 12 -11.779 0.803 8.994 1.00 10.41 N ATOM 181 CA ILE A 12 -11.026 1.935 9.507 1.00 0.11 C ATOM 182 C ILE A 12 -11.259 3.148 8.604 1.00 73.14 C ATOM 183 O ILE A 12 -11.323 4.280 9.082 1.00 4.51 O ATOM 184 CB ILE A 12 -9.551 1.568 9.674 1.00 54.43 C ATOM 185 CG1 ILE A 12 -8.714 2.800 10.021 1.00 15.21 C ATOM 186 CG2 ILE A 12 -9.021 0.846 8.433 1.00 35.32 C ATOM 187 CD1 ILE A 12 -9.280 3.520 11.248 1.00 12.32 C ATOM 0 H ILE A 12 -11.207 0.036 8.640 1.00 10.41 H new ATOM 0 HA ILE A 12 -11.377 2.205 10.503 1.00 0.11 H new ATOM 0 HB ILE A 12 -9.465 0.875 10.511 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -7.683 2.502 10.213 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -8.695 3.482 9.171 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -7.970 0.596 8.578 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -9.592 -0.068 8.272 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -9.123 1.495 7.563 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -8.666 4.392 11.473 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -10.302 3.838 11.044 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -9.275 2.843 12.102 1.00 12.32 H new ATOM 199 N GLY A 13 -11.382 2.871 7.314 1.00 42.02 N ATOM 200 CA GLY A 13 -11.606 3.924 6.340 1.00 33.53 C ATOM 201 C GLY A 13 -12.993 4.548 6.516 1.00 10.52 C ATOM 202 O GLY A 13 -13.198 5.716 6.193 1.00 23.01 O ATOM 0 H GLY A 13 -11.331 1.931 6.921 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -10.841 4.693 6.448 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.511 3.519 5.333 1.00 33.53 H new ATOM 206 N TYR A 14 -13.909 3.738 7.028 1.00 14.02 N ATOM 207 CA TYR A 14 -15.270 4.195 7.250 1.00 70.43 C ATOM 208 C TYR A 14 -15.345 5.130 8.459 1.00 14.24 C ATOM 209 O TYR A 14 -15.932 6.207 8.380 1.00 60.31 O ATOM 210 CB TYR A 14 -16.095 2.939 7.540 1.00 14.31 C ATOM 211 CG TYR A 14 -17.379 3.206 8.326 1.00 4.42 C ATOM 212 CD1 TYR A 14 -18.518 3.623 7.667 1.00 53.34 C ATOM 213 CD2 TYR A 14 -17.400 3.031 9.695 1.00 41.55 C ATOM 214 CE1 TYR A 14 -19.728 3.874 8.407 1.00 41.30 C ATOM 215 CE2 TYR A 14 -18.608 3.282 10.436 1.00 55.51 C ATOM 216 CZ TYR A 14 -19.713 3.692 9.755 1.00 42.45 C ATOM 217 OH TYR A 14 -20.856 3.929 10.454 1.00 60.40 O ATOM 0 H TYR A 14 -13.735 2.769 7.295 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.636 4.745 6.383 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.352 2.460 6.595 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -15.480 2.233 8.098 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.502 3.761 6.596 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -16.509 2.705 10.211 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -20.626 4.199 7.903 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -18.637 3.148 11.507 1.00 55.51 H new ATOM 0 HH TYR A 14 -20.699 3.757 11.406 1.00 60.40 H new ATOM 227 N ALA A 15 -14.739 4.684 9.550 1.00 33.33 N ATOM 228 CA ALA A 15 -14.728 5.467 10.774 1.00 61.23 C ATOM 229 C ALA A 15 -13.867 6.715 10.569 1.00 51.23 C ATOM 230 O ALA A 15 -14.302 7.828 10.855 1.00 13.42 O ATOM 231 CB ALA A 15 -14.232 4.599 11.931 1.00 42.44 C ATOM 0 H ALA A 15 -14.252 3.790 9.612 1.00 33.33 H new ATOM 0 HA ALA A 15 -15.735 5.800 11.026 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -14.224 5.187 12.849 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -14.895 3.743 12.054 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -13.223 4.248 11.716 1.00 42.44 H new ATOM 237 N PHE A 16 -12.658 6.485 10.075 1.00 72.32 N ATOM 238 CA PHE A 16 -11.731 7.576 9.829 1.00 10.04 C ATOM 239 C PHE A 16 -12.214 8.457 8.675 1.00 61.43 C ATOM 240 O PHE A 16 -12.358 9.669 8.832 1.00 11.24 O ATOM 241 CB PHE A 16 -10.390 6.946 9.446 1.00 75.50 C ATOM 242 CG PHE A 16 -9.178 7.828 9.751 1.00 65.01 C ATOM 243 CD1 PHE A 16 -9.305 9.183 9.746 1.00 2.10 C ATOM 244 CD2 PHE A 16 -7.975 7.259 10.028 1.00 14.42 C ATOM 245 CE1 PHE A 16 -8.180 10.001 10.029 1.00 4.54 C ATOM 246 CE2 PHE A 16 -6.850 8.078 10.310 1.00 32.25 C ATOM 247 CZ PHE A 16 -6.976 9.432 10.305 1.00 75.03 C ATOM 0 H PHE A 16 -12.300 5.559 9.839 1.00 72.32 H new ATOM 0 HA PHE A 16 -11.648 8.201 10.718 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -10.280 6.000 9.976 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.400 6.715 8.381 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -10.261 9.635 9.527 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -7.875 6.184 10.034 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -8.280 11.076 10.025 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -5.894 7.626 10.529 1.00 32.25 H new ATOM 0 HZ PHE A 16 -6.120 10.055 10.520 1.00 75.03 H new ATOM 257 N GLY A 17 -12.454 7.814 7.542 1.00 31.25 N ATOM 258 CA GLY A 17 -12.918 8.524 6.362 1.00 1.51 C ATOM 259 C GLY A 17 -14.216 9.280 6.654 1.00 71.55 C ATOM 260 O GLY A 17 -14.561 10.224 5.943 1.00 12.31 O ATOM 0 H GLY A 17 -12.336 6.809 7.416 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -12.152 9.224 6.029 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -13.079 7.818 5.548 1.00 1.51 H new ATOM 264 N ALA A 18 -14.899 8.838 7.698 1.00 10.12 N ATOM 265 CA ALA A 18 -16.152 9.462 8.092 1.00 31.33 C ATOM 266 C ALA A 18 -15.862 10.832 8.709 1.00 53.22 C ATOM 267 O ALA A 18 -16.447 11.835 8.303 1.00 31.25 O ATOM 268 CB ALA A 18 -16.903 8.537 9.052 1.00 62.04 C ATOM 0 H ALA A 18 -14.610 8.055 8.284 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.792 9.620 7.224 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.842 9.004 9.348 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.110 7.589 8.556 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.293 8.358 9.937 1.00 62.04 H new ATOM 274 N VAL A 19 -14.959 10.830 9.679 1.00 75.24 N ATOM 275 CA VAL A 19 -14.585 12.060 10.355 1.00 21.44 C ATOM 276 C VAL A 19 -13.888 12.992 9.361 1.00 20.13 C ATOM 277 O VAL A 19 -14.052 14.210 9.427 1.00 40.13 O ATOM 278 CB VAL A 19 -13.726 11.742 11.581 1.00 35.54 C ATOM 279 CG1 VAL A 19 -14.543 11.014 12.649 1.00 33.10 C ATOM 280 CG2 VAL A 19 -12.489 10.931 11.188 1.00 4.32 C ATOM 0 H VAL A 19 -14.476 9.996 10.013 1.00 75.24 H new ATOM 0 HA VAL A 19 -15.470 12.580 10.721 1.00 21.44 H new ATOM 0 HB VAL A 19 -13.386 12.686 12.006 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -13.909 10.800 13.509 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -15.377 11.643 12.961 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -14.927 10.079 12.240 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -11.896 10.718 12.077 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -12.800 9.994 10.727 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -11.889 11.503 10.480 1.00 4.32 H new ATOM 290 N GLU A 20 -13.125 12.384 8.464 1.00 53.44 N ATOM 291 CA GLU A 20 -12.402 13.144 7.459 1.00 24.40 C ATOM 292 C GLU A 20 -13.378 13.736 6.439 1.00 34.13 C ATOM 293 O GLU A 20 -13.133 14.811 5.891 1.00 2.22 O ATOM 294 CB GLU A 20 -11.348 12.277 6.769 1.00 23.33 C ATOM 295 CG GLU A 20 -10.301 11.786 7.771 1.00 70.53 C ATOM 296 CD GLU A 20 -9.326 12.907 8.136 1.00 11.13 C ATOM 297 OE1 GLU A 20 -9.582 13.668 9.081 1.00 71.23 O ATOM 298 OE2 GLU A 20 -8.267 12.971 7.401 1.00 34.11 O ATOM 0 H GLU A 20 -12.992 11.374 8.413 1.00 53.44 H new ATOM 0 HA GLU A 20 -11.882 13.964 7.955 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -11.829 11.423 6.293 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -10.861 12.849 5.980 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -10.796 11.422 8.671 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -9.752 10.945 7.347 1.00 70.53 H new ATOM 306 N ARG A 21 -14.463 13.011 6.215 1.00 31.12 N ATOM 307 CA ARG A 21 -15.476 13.451 5.272 1.00 13.02 C ATOM 308 C ARG A 21 -15.965 14.855 5.633 1.00 41.42 C ATOM 309 O ARG A 21 -16.256 15.661 4.751 1.00 24.24 O ATOM 310 CB ARG A 21 -16.669 12.492 5.256 1.00 43.11 C ATOM 311 CG ARG A 21 -16.769 11.762 3.915 1.00 43.42 C ATOM 312 CD ARG A 21 -17.738 10.581 4.004 1.00 4.14 C ATOM 313 NE ARG A 21 -19.043 11.036 4.531 1.00 25.42 N ATOM 314 CZ ARG A 21 -20.033 11.544 3.767 1.00 62.14 C ATOM 315 NH1 ARG A 21 -19.874 11.666 2.431 1.00 72.23 N ATOM 316 NH2 ARG A 21 -21.159 11.920 4.344 1.00 31.42 N ATOM 0 H ARG A 21 -14.663 12.121 6.671 1.00 31.12 H new ATOM 0 HA ARG A 21 -15.021 13.464 4.281 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -16.567 11.766 6.062 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -17.589 13.047 5.441 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -17.105 12.455 3.144 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.783 11.406 3.616 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -17.870 10.134 3.019 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -17.324 9.808 4.652 1.00 4.14 H new ATOM 0 HE ARG A 21 -19.205 10.961 5.535 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.001 11.373 1.992 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -20.627 12.051 1.861 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -21.271 11.825 5.353 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -21.917 12.306 3.781 1.00 31.42 H new