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 -14.469 -1.565 1.970 1.00 62.43 N ATOM 171 CA ALA A 11 -15.882 -1.374 1.693 1.00 51.34 C ATOM 172 C ALA A 11 -16.592 -0.924 2.970 1.00 31.44 C ATOM 173 O ALA A 11 -17.240 0.122 2.989 1.00 51.04 O ATOM 174 CB ALA A 11 -16.470 -2.668 1.124 1.00 34.10 C ATOM 0 HA ALA A 11 -16.024 -0.594 0.945 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -17.530 -2.525 0.916 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -15.951 -2.929 0.202 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -16.348 -3.473 1.849 1.00 34.10 H new ATOM 180 N ILE A 12 -16.448 -1.735 4.007 1.00 10.41 N ATOM 181 CA ILE A 12 -17.068 -1.434 5.287 1.00 0.11 C ATOM 182 C ILE A 12 -16.425 -0.176 5.876 1.00 73.14 C ATOM 183 O ILE A 12 -17.086 0.596 6.570 1.00 4.51 O ATOM 184 CB ILE A 12 -17.003 -2.650 6.214 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.482 -2.291 7.622 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.600 -3.258 6.222 1.00 35.32 C ATOM 187 CD1 ILE A 12 -18.889 -1.691 7.588 1.00 12.32 C ATOM 0 H ILE A 12 -15.910 -2.602 3.988 1.00 10.41 H new ATOM 0 HA ILE A 12 -18.129 -1.220 5.156 1.00 0.11 H new ATOM 0 HB ILE A 12 -17.681 -3.412 5.828 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -17.478 -3.182 8.249 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -16.791 -1.580 8.075 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.581 -4.120 6.888 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -15.334 -3.573 5.213 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -14.883 -2.514 6.570 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.204 -1.445 8.602 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.884 -0.786 6.980 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.582 -2.414 7.158 1.00 12.32 H new ATOM 199 N GLY A 13 -15.145 -0.010 5.578 1.00 42.02 N ATOM 200 CA GLY A 13 -14.405 1.140 6.069 1.00 33.53 C ATOM 201 C GLY A 13 -14.879 2.427 5.390 1.00 10.52 C ATOM 202 O GLY A 13 -14.791 3.508 5.972 1.00 23.01 O ATOM 0 H GLY A 13 -14.601 -0.653 5.002 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -14.533 1.226 7.148 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.340 0.998 5.884 1.00 33.53 H new ATOM 206 N TYR A 14 -15.369 2.268 4.170 1.00 14.02 N ATOM 207 CA TYR A 14 -15.856 3.404 3.406 1.00 70.43 C ATOM 208 C TYR A 14 -17.215 3.874 3.929 1.00 14.24 C ATOM 209 O TYR A 14 -17.433 5.072 4.115 1.00 60.31 O ATOM 210 CB TYR A 14 -16.020 2.906 1.969 1.00 14.31 C ATOM 211 CG TYR A 14 -17.011 3.722 1.137 1.00 4.42 C ATOM 212 CD1 TYR A 14 -16.626 4.930 0.593 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.292 3.251 0.931 1.00 53.34 C ATOM 214 CE1 TYR A 14 -17.559 5.699 -0.190 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.226 4.019 0.148 1.00 41.30 C ATOM 216 CZ TYR A 14 -18.813 5.205 -0.373 1.00 42.45 C ATOM 217 OH TYR A 14 -19.694 5.931 -1.113 1.00 60.40 O ATOM 0 H TYR A 14 -15.439 1.370 3.691 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.164 4.243 3.481 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.048 2.923 1.476 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.349 1.867 1.991 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -15.624 5.299 0.754 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.594 2.306 1.357 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -17.270 6.646 -0.622 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.231 3.661 -0.021 1.00 41.30 H new ATOM 0 HH TYR A 14 -20.550 5.456 -1.161 1.00 60.40 H new ATOM 227 N ALA A 15 -18.094 2.909 4.151 1.00 33.33 N ATOM 228 CA ALA A 15 -19.426 3.210 4.649 1.00 61.23 C ATOM 229 C ALA A 15 -19.331 3.659 6.108 1.00 51.23 C ATOM 230 O ALA A 15 -19.870 4.701 6.477 1.00 13.42 O ATOM 231 CB ALA A 15 -20.325 1.984 4.473 1.00 42.44 C ATOM 0 H ALA A 15 -17.911 1.918 3.995 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.873 4.027 4.082 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -21.324 2.209 4.846 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -20.383 1.724 3.416 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.910 1.145 5.031 1.00 42.44 H new ATOM 237 N PHE A 16 -18.642 2.849 6.900 1.00 72.32 N ATOM 238 CA PHE A 16 -18.469 3.150 8.311 1.00 10.04 C ATOM 239 C PHE A 16 -17.563 4.366 8.505 1.00 61.43 C ATOM 240 O PHE A 16 -17.948 5.334 9.161 1.00 11.24 O ATOM 241 CB PHE A 16 -17.807 1.928 8.950 1.00 75.50 C ATOM 242 CG PHE A 16 -18.082 1.785 10.449 1.00 65.01 C ATOM 243 CD1 PHE A 16 -18.392 2.882 11.191 1.00 14.42 C ATOM 244 CD2 PHE A 16 -18.015 0.561 11.039 1.00 2.10 C ATOM 245 CE1 PHE A 16 -18.646 2.749 12.582 1.00 32.25 C ATOM 246 CE2 PHE A 16 -18.269 0.429 12.430 1.00 4.54 C ATOM 247 CZ PHE A 16 -18.579 1.526 13.172 1.00 75.03 C ATOM 0 H PHE A 16 -18.197 1.985 6.591 1.00 72.32 H new ATOM 0 HA PHE A 16 -19.434 3.374 8.765 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -18.155 1.030 8.440 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -16.730 1.987 8.792 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -18.445 3.854 10.723 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -17.769 -0.310 10.450 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -18.892 3.620 13.171 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -18.216 -0.543 12.899 1.00 4.54 H new ATOM 0 HZ PHE A 16 -18.772 1.425 14.230 1.00 75.03 H new ATOM 257 N GLY A 17 -16.375 4.279 7.924 1.00 31.25 N ATOM 258 CA GLY A 17 -15.411 5.361 8.024 1.00 1.51 C ATOM 259 C GLY A 17 -16.004 6.674 7.508 1.00 71.55 C ATOM 260 O GLY A 17 -15.558 7.754 7.894 1.00 12.31 O ATOM 0 H GLY A 17 -16.058 3.475 7.382 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -15.100 5.481 9.062 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.518 5.111 7.451 1.00 1.51 H new ATOM 264 N ALA A 18 -16.999 6.538 6.645 1.00 10.12 N ATOM 265 CA ALA A 18 -17.657 7.699 6.072 1.00 31.33 C ATOM 266 C ALA A 18 -18.410 8.449 7.173 1.00 53.22 C ATOM 267 O ALA A 18 -18.237 9.656 7.338 1.00 31.25 O ATOM 268 CB ALA A 18 -18.580 7.255 4.935 1.00 62.04 C ATOM 0 H ALA A 18 -17.366 5.641 6.328 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.923 8.384 5.648 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -19.073 8.127 4.505 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -17.994 6.754 4.165 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.331 6.568 5.324 1.00 62.04 H new ATOM 274 N VAL A 19 -19.228 7.702 7.901 1.00 75.24 N ATOM 275 CA VAL A 19 -20.007 8.281 8.982 1.00 21.44 C ATOM 276 C VAL A 19 -19.066 8.715 10.108 1.00 20.13 C ATOM 277 O VAL A 19 -19.318 9.712 10.782 1.00 40.13 O ATOM 278 CB VAL A 19 -21.075 7.289 9.446 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.093 7.020 8.336 1.00 33.10 C ATOM 280 CG2 VAL A 19 -20.438 5.986 9.934 1.00 4.32 C ATOM 0 H VAL A 19 -19.368 6.701 7.763 1.00 75.24 H new ATOM 0 HA VAL A 19 -20.535 9.171 8.638 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.606 7.737 10.286 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -22.841 6.312 8.692 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.581 7.953 8.056 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.583 6.603 7.468 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.219 5.298 10.258 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.869 5.533 9.122 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.771 6.198 10.770 1.00 4.32 H new ATOM 290 N GLU A 20 -18.000 7.945 10.275 1.00 53.44 N ATOM 291 CA GLU A 20 -17.020 8.238 11.307 1.00 24.40 C ATOM 292 C GLU A 20 -16.237 9.504 10.951 1.00 34.13 C ATOM 293 O GLU A 20 -15.806 10.241 11.838 1.00 2.22 O ATOM 294 CB GLU A 20 -16.077 7.052 11.520 1.00 23.33 C ATOM 295 CG GLU A 20 -16.858 5.791 11.894 1.00 70.53 C ATOM 296 CD GLU A 20 -16.727 5.488 13.389 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.020 6.356 14.225 1.00 71.23 O ATOM 298 OE2 GLU A 20 -16.305 4.303 13.669 1.00 34.11 O ATOM 0 H GLU A 20 -17.794 7.119 9.713 1.00 53.44 H new ATOM 0 HA GLU A 20 -17.549 8.412 12.244 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -15.502 6.872 10.611 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -15.362 7.288 12.308 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.909 5.920 11.636 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.489 4.945 11.314 1.00 70.53 H new ATOM 306 N ARG A 21 -16.078 9.717 9.654 1.00 31.12 N ATOM 307 CA ARG A 21 -15.355 10.882 9.171 1.00 13.02 C ATOM 308 C ARG A 21 -15.952 12.160 9.761 1.00 41.42 C ATOM 309 O ARG A 21 -15.220 13.044 10.204 1.00 24.24 O ATOM 310 CB ARG A 21 -15.400 10.964 7.644 1.00 43.11 C ATOM 311 CG ARG A 21 -13.992 10.906 7.049 1.00 43.42 C ATOM 312 CD ARG A 21 -13.707 9.529 6.446 1.00 4.14 C ATOM 313 NE ARG A 21 -14.719 9.210 5.414 1.00 25.42 N ATOM 314 CZ ARG A 21 -14.616 8.180 4.547 1.00 62.14 C ATOM 315 NH1 ARG A 21 -13.544 7.360 4.580 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.579 7.987 3.665 1.00 31.42 N ATOM 0 H ARG A 21 -16.437 9.104 8.922 1.00 31.12 H new ATOM 0 HA ARG A 21 -14.317 10.782 9.488 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -15.999 10.143 7.250 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -15.889 11.890 7.340 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -13.886 11.672 6.281 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -13.257 11.127 7.823 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -12.710 9.515 6.006 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -13.721 8.770 7.228 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.545 9.805 5.354 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -12.803 7.516 5.264 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -13.475 6.584 3.921 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -16.385 8.611 3.646 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -15.517 7.214 3.003 1.00 31.42 H new