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 -13.098 -2.796 5.888 1.00 62.43 N ATOM 171 CA ALA A 11 -14.484 -2.983 6.282 1.00 51.34 C ATOM 172 C ALA A 11 -14.887 -1.875 7.256 1.00 31.44 C ATOM 173 O ALA A 11 -15.840 -1.139 7.005 1.00 51.04 O ATOM 174 CB ALA A 11 -14.660 -4.380 6.882 1.00 34.10 C ATOM 0 HA ALA A 11 -15.142 -2.915 5.416 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -15.700 -4.521 7.178 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -14.389 -5.131 6.140 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.017 -4.484 7.756 1.00 34.10 H new ATOM 180 N ILE A 12 -14.140 -1.790 8.348 1.00 10.41 N ATOM 181 CA ILE A 12 -14.408 -0.784 9.361 1.00 0.11 C ATOM 182 C ILE A 12 -14.179 0.606 8.766 1.00 73.14 C ATOM 183 O ILE A 12 -14.883 1.556 9.108 1.00 4.51 O ATOM 184 CB ILE A 12 -13.582 -1.058 10.620 1.00 54.43 C ATOM 185 CG1 ILE A 12 -13.718 0.088 11.625 1.00 15.21 C ATOM 186 CG2 ILE A 12 -12.121 -1.340 10.266 1.00 35.32 C ATOM 187 CD1 ILE A 12 -12.913 1.309 11.176 1.00 12.32 C ATOM 0 H ILE A 12 -13.350 -2.402 8.553 1.00 10.41 H new ATOM 0 HA ILE A 12 -15.451 -0.829 9.676 1.00 0.11 H new ATOM 0 HB ILE A 12 -13.976 -1.954 11.099 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.768 0.360 11.732 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -13.372 -0.240 12.605 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -11.556 -1.531 11.178 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.066 -2.213 9.615 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -11.698 -0.477 9.752 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.027 2.109 11.908 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -11.860 1.040 11.093 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -13.278 1.649 10.207 1.00 12.32 H new ATOM 199 N GLY A 13 -13.193 0.683 7.885 1.00 42.02 N ATOM 200 CA GLY A 13 -12.862 1.942 7.239 1.00 33.53 C ATOM 201 C GLY A 13 -13.998 2.402 6.323 1.00 10.52 C ATOM 202 O GLY A 13 -14.194 3.600 6.127 1.00 23.01 O ATOM 0 H GLY A 13 -12.612 -0.106 7.603 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -12.668 2.703 7.995 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.946 1.828 6.659 1.00 33.53 H new ATOM 206 N TYR A 14 -14.715 1.426 5.786 1.00 14.02 N ATOM 207 CA TYR A 14 -15.825 1.717 4.895 1.00 70.43 C ATOM 208 C TYR A 14 -17.038 2.224 5.678 1.00 14.24 C ATOM 209 O TYR A 14 -17.595 3.272 5.355 1.00 60.31 O ATOM 210 CB TYR A 14 -16.185 0.390 4.224 1.00 14.31 C ATOM 211 CG TYR A 14 -17.624 0.324 3.706 1.00 4.42 C ATOM 212 CD1 TYR A 14 -17.982 1.024 2.572 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.563 -0.435 4.374 1.00 53.34 C ATOM 214 CE1 TYR A 14 -19.335 0.962 2.085 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.917 -0.497 3.887 1.00 41.30 C ATOM 216 CZ TYR A 14 -20.236 0.205 2.766 1.00 42.45 C ATOM 217 OH TYR A 14 -21.515 0.147 2.307 1.00 60.40 O ATOM 0 H TYR A 14 -14.549 0.433 5.951 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.549 2.488 4.176 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.502 0.218 3.392 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.029 -0.420 4.937 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -17.247 1.618 2.050 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.283 -0.982 5.262 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -19.628 1.505 1.198 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.662 -1.087 4.400 1.00 41.30 H new ATOM 0 HH TYR A 14 -22.047 -0.432 2.892 1.00 60.40 H new ATOM 227 N ALA A 15 -17.411 1.457 6.692 1.00 33.33 N ATOM 228 CA ALA A 15 -18.548 1.815 7.522 1.00 61.23 C ATOM 229 C ALA A 15 -18.255 3.137 8.235 1.00 51.23 C ATOM 230 O ALA A 15 -19.064 4.062 8.191 1.00 13.42 O ATOM 231 CB ALA A 15 -18.843 0.678 8.502 1.00 42.44 C ATOM 0 H ALA A 15 -16.946 0.589 6.957 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.439 1.959 6.911 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.696 0.947 9.125 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.072 -0.231 7.946 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.972 0.507 9.134 1.00 42.44 H new ATOM 237 N PHE A 16 -17.097 3.183 8.878 1.00 72.32 N ATOM 238 CA PHE A 16 -16.689 4.376 9.599 1.00 10.04 C ATOM 239 C PHE A 16 -16.372 5.520 8.633 1.00 61.43 C ATOM 240 O PHE A 16 -16.936 6.607 8.748 1.00 11.24 O ATOM 241 CB PHE A 16 -15.421 4.016 10.377 1.00 75.50 C ATOM 242 CG PHE A 16 -15.184 4.882 11.616 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.714 6.133 11.682 1.00 14.42 C ATOM 244 CD2 PHE A 16 -14.443 4.401 12.650 1.00 2.10 C ATOM 245 CE1 PHE A 16 -15.493 6.937 12.832 1.00 32.25 C ATOM 246 CE2 PHE A 16 -14.224 5.205 13.799 1.00 4.54 C ATOM 247 CZ PHE A 16 -14.754 6.456 13.866 1.00 75.03 C ATOM 0 H PHE A 16 -16.429 2.413 8.914 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.492 4.705 10.258 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.479 2.971 10.682 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.561 4.107 9.713 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.302 6.515 10.861 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -14.022 3.408 12.597 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -15.912 7.931 12.885 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -13.636 4.823 14.621 1.00 4.54 H new ATOM 0 HZ PHE A 16 -14.587 7.067 14.741 1.00 75.03 H new ATOM 257 N GLY A 17 -15.472 5.236 7.704 1.00 31.25 N ATOM 258 CA GLY A 17 -15.074 6.227 6.718 1.00 1.51 C ATOM 259 C GLY A 17 -16.284 6.730 5.928 1.00 71.55 C ATOM 260 O GLY A 17 -16.227 7.792 5.310 1.00 12.31 O ATOM 0 H GLY A 17 -15.006 4.333 7.613 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.586 7.065 7.216 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.344 5.793 6.035 1.00 1.51 H new ATOM 264 N ALA A 18 -17.350 5.946 5.976 1.00 10.12 N ATOM 265 CA ALA A 18 -18.571 6.299 5.272 1.00 31.33 C ATOM 266 C ALA A 18 -19.257 7.456 6.000 1.00 53.22 C ATOM 267 O ALA A 18 -19.601 8.464 5.385 1.00 31.25 O ATOM 268 CB ALA A 18 -19.470 5.066 5.158 1.00 62.04 C ATOM 0 H ALA A 18 -17.394 5.067 6.492 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.347 6.633 4.259 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -20.386 5.331 4.630 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -18.947 4.284 4.607 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.718 4.703 6.155 1.00 62.04 H new ATOM 274 N VAL A 19 -19.437 7.272 7.300 1.00 75.24 N ATOM 275 CA VAL A 19 -20.076 8.288 8.119 1.00 21.44 C ATOM 276 C VAL A 19 -19.139 9.489 8.257 1.00 20.13 C ATOM 277 O VAL A 19 -19.592 10.631 8.322 1.00 40.13 O ATOM 278 CB VAL A 19 -20.487 7.692 9.466 1.00 35.54 C ATOM 279 CG1 VAL A 19 -20.937 6.239 9.308 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.352 7.807 10.486 1.00 4.32 C ATOM 0 H VAL A 19 -19.151 6.434 7.806 1.00 75.24 H new ATOM 0 HA VAL A 19 -20.991 8.642 7.644 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.334 8.266 9.842 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.224 5.839 10.281 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -21.790 6.194 8.631 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -20.118 5.647 8.899 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.671 7.376 11.435 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -18.477 7.270 10.119 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.099 8.857 10.632 1.00 4.32 H new ATOM 290 N GLU A 20 -17.849 9.191 8.298 1.00 53.44 N ATOM 291 CA GLU A 20 -16.843 10.232 8.427 1.00 24.40 C ATOM 292 C GLU A 20 -16.746 11.041 7.131 1.00 34.13 C ATOM 293 O GLU A 20 -16.450 12.234 7.161 1.00 2.22 O ATOM 294 CB GLU A 20 -15.484 9.639 8.805 1.00 23.33 C ATOM 295 CG GLU A 20 -15.558 8.920 10.155 1.00 70.53 C ATOM 296 CD GLU A 20 -15.270 9.886 11.306 1.00 11.13 C ATOM 297 OE1 GLU A 20 -14.218 9.780 11.956 1.00 71.23 O ATOM 298 OE2 GLU A 20 -16.184 10.771 11.517 1.00 34.11 O ATOM 0 H GLU A 20 -17.477 8.243 8.244 1.00 53.44 H new ATOM 0 HA GLU A 20 -17.146 10.904 9.230 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -15.160 8.940 8.034 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.737 10.431 8.851 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -16.547 8.480 10.283 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -14.840 8.100 10.175 1.00 70.53 H new ATOM 306 N ARG A 21 -17.001 10.358 6.025 1.00 31.12 N ATOM 307 CA ARG A 21 -16.947 10.998 4.721 1.00 13.02 C ATOM 308 C ARG A 21 -17.854 12.229 4.696 1.00 41.42 C ATOM 309 O ARG A 21 -17.440 13.301 4.258 1.00 24.24 O ATOM 310 CB ARG A 21 -17.377 10.033 3.616 1.00 43.11 C ATOM 311 CG ARG A 21 -16.209 9.717 2.678 1.00 43.42 C ATOM 312 CD ARG A 21 -16.484 8.448 1.869 1.00 4.14 C ATOM 313 NE ARG A 21 -17.628 8.669 0.956 1.00 25.42 N ATOM 314 CZ ARG A 21 -17.525 9.234 -0.266 1.00 62.14 C ATOM 315 NH1 ARG A 21 -16.325 9.644 -0.732 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.614 9.382 -0.997 1.00 31.42 N ATOM 0 H ARG A 21 -17.246 9.368 6.005 1.00 31.12 H new ATOM 0 HA ARG A 21 -15.915 11.300 4.542 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.752 9.110 4.059 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.198 10.469 3.046 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.044 10.555 2.001 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.295 9.592 3.259 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.598 8.173 1.296 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.700 7.618 2.541 1.00 4.14 H new ATOM 0 HE ARG A 21 -18.553 8.376 1.270 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -15.489 9.528 -0.160 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -16.255 10.070 -1.656 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -19.516 9.071 -0.637 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.553 9.807 -1.922 1.00 31.42 H new