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 -12.949 -2.962 4.305 1.00 62.43 N ATOM 171 CA ALA A 11 -14.084 -3.570 4.979 1.00 51.34 C ATOM 172 C ALA A 11 -14.525 -2.672 6.137 1.00 31.44 C ATOM 173 O ALA A 11 -15.714 -2.397 6.295 1.00 51.04 O ATOM 174 CB ALA A 11 -13.707 -4.978 5.445 1.00 34.10 C ATOM 0 HA ALA A 11 -14.928 -3.667 4.297 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.558 -5.434 5.951 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.429 -5.584 4.583 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.864 -4.920 6.134 1.00 34.10 H new ATOM 180 N ILE A 12 -13.545 -2.240 6.915 1.00 10.41 N ATOM 181 CA ILE A 12 -13.816 -1.378 8.054 1.00 0.11 C ATOM 182 C ILE A 12 -14.149 0.029 7.555 1.00 73.14 C ATOM 183 O ILE A 12 -15.081 0.663 8.048 1.00 4.51 O ATOM 184 CB ILE A 12 -12.654 -1.420 9.047 1.00 54.43 C ATOM 185 CG1 ILE A 12 -13.154 -1.253 10.484 1.00 15.21 C ATOM 186 CG2 ILE A 12 -11.588 -0.382 8.687 1.00 35.32 C ATOM 187 CD1 ILE A 12 -13.619 0.182 10.740 1.00 12.32 C ATOM 0 H ILE A 12 -12.561 -2.470 6.780 1.00 10.41 H new ATOM 0 HA ILE A 12 -14.686 -1.736 8.604 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.184 -2.401 8.982 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -13.976 -1.944 10.669 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -12.358 -1.511 11.182 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -10.773 -0.432 9.409 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -11.202 -0.588 7.689 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -12.029 0.615 8.707 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.969 0.273 11.768 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -12.788 0.868 10.578 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -14.432 0.428 10.057 1.00 12.32 H new ATOM 199 N GLY A 13 -13.370 0.476 6.581 1.00 42.02 N ATOM 200 CA GLY A 13 -13.570 1.798 6.009 1.00 33.53 C ATOM 201 C GLY A 13 -14.958 1.915 5.375 1.00 10.52 C ATOM 202 O GLY A 13 -15.518 3.008 5.299 1.00 23.01 O ATOM 0 H GLY A 13 -12.599 -0.053 6.173 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.455 2.555 6.785 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.805 1.993 5.257 1.00 33.53 H new ATOM 206 N TYR A 14 -15.471 0.776 4.935 1.00 14.02 N ATOM 207 CA TYR A 14 -16.781 0.738 4.309 1.00 70.43 C ATOM 208 C TYR A 14 -17.881 1.072 5.320 1.00 14.24 C ATOM 209 O TYR A 14 -18.737 1.916 5.057 1.00 60.31 O ATOM 210 CB TYR A 14 -16.974 -0.698 3.820 1.00 14.31 C ATOM 211 CG TYR A 14 -18.439 -1.117 3.681 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.238 -0.530 2.722 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.962 -2.083 4.518 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.616 -0.925 2.592 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.340 -2.479 4.388 1.00 55.51 C ATOM 216 CZ TYR A 14 -21.100 -1.879 3.432 1.00 42.45 C ATOM 217 OH TYR A 14 -22.402 -2.253 3.309 1.00 60.40 O ATOM 0 H TYR A 14 -15.003 -0.128 5.000 1.00 14.02 H new ATOM 0 HA TYR A 14 -16.841 1.466 3.500 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.481 -0.811 2.854 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.477 -1.377 4.513 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.829 0.226 2.068 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.337 -2.541 5.270 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -21.251 -0.474 1.844 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.761 -3.235 5.034 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.608 -2.943 3.973 1.00 60.40 H new ATOM 227 N ALA A 15 -17.823 0.391 6.455 1.00 33.33 N ATOM 228 CA ALA A 15 -18.803 0.605 7.506 1.00 61.23 C ATOM 229 C ALA A 15 -18.566 1.972 8.150 1.00 51.23 C ATOM 230 O ALA A 15 -19.491 2.774 8.271 1.00 13.42 O ATOM 231 CB ALA A 15 -18.722 -0.539 8.520 1.00 42.44 C ATOM 0 H ALA A 15 -17.113 -0.309 6.670 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.812 0.606 7.094 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.457 -0.379 9.309 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.928 -1.485 8.019 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.723 -0.569 8.956 1.00 42.44 H new ATOM 237 N PHE A 16 -17.321 2.197 8.544 1.00 72.32 N ATOM 238 CA PHE A 16 -16.950 3.454 9.172 1.00 10.04 C ATOM 239 C PHE A 16 -17.312 4.641 8.277 1.00 61.43 C ATOM 240 O PHE A 16 -18.020 5.552 8.704 1.00 11.24 O ATOM 241 CB PHE A 16 -15.434 3.423 9.372 1.00 75.50 C ATOM 242 CG PHE A 16 -14.962 4.102 10.660 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.491 5.300 11.031 1.00 2.10 C ATOM 244 CD2 PHE A 16 -14.016 3.507 11.434 1.00 14.42 C ATOM 245 CE1 PHE A 16 -15.053 5.929 12.226 1.00 4.54 C ATOM 246 CE2 PHE A 16 -13.579 4.136 12.629 1.00 32.25 C ATOM 247 CZ PHE A 16 -14.106 5.334 13.001 1.00 75.03 C ATOM 0 H PHE A 16 -16.556 1.530 8.440 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.482 3.571 10.116 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.100 2.386 9.377 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.956 3.908 8.521 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.244 5.772 10.417 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -13.597 2.556 11.140 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -15.472 6.880 12.520 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -12.827 3.663 13.244 1.00 32.25 H new ATOM 0 HZ PHE A 16 -13.773 5.812 13.910 1.00 75.03 H new ATOM 257 N GLY A 17 -16.808 4.593 7.053 1.00 31.25 N ATOM 258 CA GLY A 17 -17.069 5.653 6.094 1.00 1.51 C ATOM 259 C GLY A 17 -18.558 5.727 5.749 1.00 71.55 C ATOM 260 O GLY A 17 -19.052 6.773 5.333 1.00 12.31 O ATOM 0 H GLY A 17 -16.220 3.837 6.703 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.739 6.608 6.503 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.490 5.478 5.187 1.00 1.51 H new ATOM 264 N ALA A 18 -19.232 4.601 5.934 1.00 10.12 N ATOM 265 CA ALA A 18 -20.655 4.524 5.647 1.00 31.33 C ATOM 266 C ALA A 18 -21.430 5.284 6.726 1.00 53.22 C ATOM 267 O ALA A 18 -22.341 6.049 6.418 1.00 31.25 O ATOM 268 CB ALA A 18 -21.077 3.057 5.550 1.00 62.04 C ATOM 0 H ALA A 18 -18.819 3.734 6.279 1.00 10.12 H new ATOM 0 HA ALA A 18 -20.880 4.992 4.689 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -22.144 2.999 5.335 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -20.519 2.570 4.751 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -20.870 2.555 6.495 1.00 62.04 H new ATOM 274 N VAL A 19 -21.038 5.046 7.969 1.00 75.24 N ATOM 275 CA VAL A 19 -21.684 5.699 9.096 1.00 21.44 C ATOM 276 C VAL A 19 -21.254 7.166 9.144 1.00 20.13 C ATOM 277 O VAL A 19 -22.037 8.033 9.529 1.00 40.13 O ATOM 278 CB VAL A 19 -21.373 4.941 10.387 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.938 3.520 10.341 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.868 4.924 10.664 1.00 4.32 C ATOM 0 H VAL A 19 -20.281 4.410 8.221 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.768 5.682 8.979 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.860 5.467 11.208 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.702 3.004 11.272 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.020 3.562 10.214 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.495 2.979 9.504 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.674 4.379 11.588 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.352 4.434 9.838 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.505 5.947 10.763 1.00 4.32 H new ATOM 290 N GLU A 20 -20.011 7.399 8.748 1.00 53.44 N ATOM 291 CA GLU A 20 -19.468 8.747 8.741 1.00 24.40 C ATOM 292 C GLU A 20 -20.151 9.590 7.664 1.00 34.13 C ATOM 293 O GLU A 20 -20.311 10.799 7.824 1.00 2.22 O ATOM 294 CB GLU A 20 -17.951 8.726 8.541 1.00 23.33 C ATOM 295 CG GLU A 20 -17.254 8.022 9.708 1.00 70.53 C ATOM 296 CD GLU A 20 -16.846 9.026 10.788 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.361 8.969 11.914 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.958 9.888 10.424 1.00 34.11 O ATOM 0 H GLU A 20 -19.365 6.677 8.430 1.00 53.44 H new ATOM 0 HA GLU A 20 -19.668 9.202 9.711 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.711 8.216 7.608 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.578 9.746 8.452 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.920 7.273 10.136 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.372 7.494 9.345 1.00 70.53 H new ATOM 306 N ARG A 21 -20.537 8.918 6.589 1.00 31.12 N ATOM 307 CA ARG A 21 -21.201 9.590 5.484 1.00 13.02 C ATOM 308 C ARG A 21 -22.422 10.363 5.989 1.00 41.42 C ATOM 309 O ARG A 21 -22.731 11.441 5.485 1.00 24.24 O ATOM 310 CB ARG A 21 -21.645 8.589 4.417 1.00 43.11 C ATOM 311 CG ARG A 21 -20.991 8.900 3.068 1.00 43.42 C ATOM 312 CD ARG A 21 -20.935 7.651 2.185 1.00 4.14 C ATOM 313 NE ARG A 21 -22.270 7.016 2.122 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.641 6.127 1.175 1.00 62.14 C ATOM 315 NH1 ARG A 21 -21.778 5.761 0.203 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.860 5.622 1.214 1.00 31.42 N ATOM 0 H ARG A 21 -20.403 7.915 6.460 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.486 10.283 5.040 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -21.381 7.578 4.729 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.730 8.618 4.315 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -21.552 9.684 2.560 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.983 9.282 3.228 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -20.603 7.919 1.182 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -20.206 6.946 2.584 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.952 7.265 2.838 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -20.838 6.156 0.180 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -22.066 5.089 -0.508 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -24.506 5.904 1.951 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.156 4.950 0.507 1.00 31.42 H new