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 -12.726 -1.437 5.398 1.00 62.43 N ATOM 171 CA ALA A 11 -13.735 -2.019 6.267 1.00 51.34 C ATOM 172 C ALA A 11 -14.126 -1.000 7.339 1.00 31.44 C ATOM 173 O ALA A 11 -15.300 -0.661 7.480 1.00 51.04 O ATOM 174 CB ALA A 11 -13.203 -3.322 6.866 1.00 34.10 C ATOM 0 HA ALA A 11 -14.634 -2.264 5.702 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.960 -3.758 7.518 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.968 -4.022 6.064 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.302 -3.116 7.444 1.00 34.10 H new ATOM 180 N ILE A 12 -13.120 -0.542 8.069 1.00 10.41 N ATOM 181 CA ILE A 12 -13.344 0.431 9.125 1.00 0.11 C ATOM 182 C ILE A 12 -13.796 1.755 8.506 1.00 73.14 C ATOM 183 O ILE A 12 -14.614 2.468 9.085 1.00 4.51 O ATOM 184 CB ILE A 12 -12.101 0.558 10.009 1.00 54.43 C ATOM 185 CG1 ILE A 12 -12.248 1.716 10.998 1.00 15.21 C ATOM 186 CG2 ILE A 12 -10.835 0.688 9.159 1.00 35.32 C ATOM 187 CD1 ILE A 12 -13.543 1.588 11.803 1.00 12.32 C ATOM 0 H ILE A 12 -12.148 -0.826 7.950 1.00 10.41 H new ATOM 0 HA ILE A 12 -14.144 0.098 9.786 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.003 -0.356 10.595 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -11.394 1.731 11.676 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -12.243 2.663 10.458 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -9.966 0.777 9.811 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -10.727 -0.195 8.529 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -10.909 1.575 8.530 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.623 2.423 12.498 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -14.396 1.598 11.124 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -13.534 0.651 12.361 1.00 12.32 H new ATOM 199 N GLY A 13 -13.245 2.043 7.336 1.00 42.02 N ATOM 200 CA GLY A 13 -13.581 3.269 6.631 1.00 33.53 C ATOM 201 C GLY A 13 -15.024 3.230 6.123 1.00 10.52 C ATOM 202 O GLY A 13 -15.662 4.272 5.976 1.00 23.01 O ATOM 0 H GLY A 13 -12.568 1.448 6.858 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.448 4.123 7.295 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.900 3.409 5.792 1.00 33.53 H new ATOM 206 N TYR A 14 -15.496 2.019 5.869 1.00 14.02 N ATOM 207 CA TYR A 14 -16.852 1.832 5.381 1.00 70.43 C ATOM 208 C TYR A 14 -17.873 2.057 6.497 1.00 14.24 C ATOM 209 O TYR A 14 -18.862 2.764 6.306 1.00 60.31 O ATOM 210 CB TYR A 14 -16.935 0.376 4.916 1.00 14.31 C ATOM 211 CG TYR A 14 -18.359 -0.184 4.876 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.124 -0.042 3.737 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.877 -0.831 5.980 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.464 -0.569 3.699 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.216 -1.358 5.942 1.00 55.51 C ATOM 216 CZ TYR A 14 -20.944 -1.201 4.804 1.00 42.45 C ATOM 217 OH TYR A 14 -22.209 -1.698 4.768 1.00 60.40 O ATOM 0 H TYR A 14 -14.964 1.157 5.992 1.00 14.02 H new ATOM 0 HA TYR A 14 -17.073 2.540 4.582 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.496 0.297 3.921 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.331 -0.242 5.580 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.718 0.464 2.874 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.278 -0.942 6.872 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -21.074 -0.465 2.814 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.633 -1.867 6.798 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.418 -2.124 5.626 1.00 60.40 H new ATOM 227 N ALA A 15 -17.599 1.444 7.639 1.00 33.33 N ATOM 228 CA ALA A 15 -18.482 1.569 8.787 1.00 61.23 C ATOM 229 C ALA A 15 -18.390 2.991 9.343 1.00 51.23 C ATOM 230 O ALA A 15 -19.409 3.649 9.545 1.00 13.42 O ATOM 231 CB ALA A 15 -18.117 0.510 9.830 1.00 42.44 C ATOM 0 H ALA A 15 -16.778 0.859 7.794 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.518 1.396 8.495 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -18.779 0.604 10.691 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.227 -0.483 9.394 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.085 0.654 10.149 1.00 42.44 H new ATOM 237 N PHE A 16 -17.159 3.424 9.574 1.00 72.32 N ATOM 238 CA PHE A 16 -16.921 4.756 10.102 1.00 10.04 C ATOM 239 C PHE A 16 -17.285 5.828 9.073 1.00 61.43 C ATOM 240 O PHE A 16 -18.081 6.721 9.356 1.00 11.24 O ATOM 241 CB PHE A 16 -15.426 4.853 10.415 1.00 75.50 C ATOM 242 CG PHE A 16 -15.084 5.867 11.508 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.878 6.954 11.700 1.00 2.10 C ATOM 244 CD2 PHE A 16 -13.984 5.681 12.287 1.00 14.42 C ATOM 245 CE1 PHE A 16 -15.560 7.895 12.714 1.00 4.54 C ATOM 246 CE2 PHE A 16 -13.666 6.623 13.301 1.00 32.25 C ATOM 247 CZ PHE A 16 -14.460 7.710 13.494 1.00 75.03 C ATOM 0 H PHE A 16 -16.316 2.875 9.405 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.534 4.919 10.988 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.064 3.871 10.719 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.891 5.122 9.504 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.751 7.101 11.081 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -13.353 4.818 12.134 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -16.191 8.758 12.867 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -12.793 6.476 13.919 1.00 32.25 H new ATOM 0 HZ PHE A 16 -14.218 8.426 14.266 1.00 75.03 H new ATOM 257 N GLY A 17 -16.684 5.703 7.898 1.00 31.25 N ATOM 258 CA GLY A 17 -16.935 6.649 6.825 1.00 1.51 C ATOM 259 C GLY A 17 -18.428 6.728 6.501 1.00 71.55 C ATOM 260 O GLY A 17 -18.899 7.730 5.966 1.00 12.31 O ATOM 0 H GLY A 17 -16.024 4.961 7.666 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.569 7.635 7.112 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.382 6.350 5.935 1.00 1.51 H new ATOM 264 N ALA A 18 -19.131 5.656 6.837 1.00 10.12 N ATOM 265 CA ALA A 18 -20.561 5.591 6.588 1.00 31.33 C ATOM 266 C ALA A 18 -21.282 6.562 7.525 1.00 53.22 C ATOM 267 O ALA A 18 -22.105 7.362 7.081 1.00 31.25 O ATOM 268 CB ALA A 18 -21.044 4.149 6.760 1.00 62.04 C ATOM 0 H ALA A 18 -18.737 4.826 7.279 1.00 10.12 H new ATOM 0 HA ALA A 18 -20.786 5.891 5.565 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -22.117 4.100 6.573 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -20.523 3.504 6.053 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -20.837 3.815 7.777 1.00 62.04 H new ATOM 274 N VAL A 19 -20.947 6.461 8.803 1.00 75.24 N ATOM 275 CA VAL A 19 -21.553 7.321 9.805 1.00 21.44 C ATOM 276 C VAL A 19 -21.077 8.759 9.592 1.00 20.13 C ATOM 277 O VAL A 19 -21.840 9.704 9.786 1.00 40.13 O ATOM 278 CB VAL A 19 -21.242 6.790 11.206 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.924 5.441 11.445 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.733 6.688 11.432 1.00 4.32 C ATOM 0 H VAL A 19 -20.264 5.797 9.167 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.638 7.320 9.704 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.642 7.501 11.929 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.687 5.086 12.448 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.003 5.557 11.347 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.568 4.718 10.711 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.540 6.308 12.435 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.300 6.009 10.697 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.282 7.674 11.325 1.00 4.32 H new ATOM 290 N GLU A 20 -19.818 8.879 9.197 1.00 53.44 N ATOM 291 CA GLU A 20 -19.232 10.187 8.955 1.00 24.40 C ATOM 292 C GLU A 20 -19.851 10.825 7.710 1.00 34.13 C ATOM 293 O GLU A 20 -19.974 12.046 7.630 1.00 2.22 O ATOM 294 CB GLU A 20 -17.711 10.089 8.821 1.00 23.33 C ATOM 295 CG GLU A 20 -17.088 9.477 10.078 1.00 70.53 C ATOM 296 CD GLU A 20 -16.381 10.544 10.915 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.046 11.337 11.599 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.093 10.532 10.840 1.00 34.11 O ATOM 0 H GLU A 20 -19.188 8.093 9.039 1.00 53.44 H new ATOM 0 HA GLU A 20 -19.449 10.825 9.812 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.457 9.481 7.952 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.293 11.081 8.649 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.863 8.996 10.675 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.376 8.701 9.795 1.00 70.53 H new ATOM 306 N ARG A 21 -20.226 9.970 6.770 1.00 31.12 N ATOM 307 CA ARG A 21 -20.830 10.435 5.533 1.00 13.02 C ATOM 308 C ARG A 21 -22.053 11.304 5.834 1.00 41.42 C ATOM 309 O ARG A 21 -22.259 12.335 5.194 1.00 24.24 O ATOM 310 CB ARG A 21 -21.254 9.259 4.651 1.00 43.11 C ATOM 311 CG ARG A 21 -20.336 9.128 3.434 1.00 43.42 C ATOM 312 CD ARG A 21 -20.137 7.660 3.052 1.00 4.14 C ATOM 313 NE ARG A 21 -21.384 7.115 2.471 1.00 25.42 N ATOM 314 CZ ARG A 21 -21.435 6.023 1.679 1.00 62.14 C ATOM 315 NH1 ARG A 21 -20.307 5.350 1.366 1.00 72.23 N ATOM 316 NH2 ARG A 21 -22.604 5.624 1.214 1.00 31.42 N ATOM 0 H ARG A 21 -20.123 8.958 6.840 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.083 11.024 5.000 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -21.228 8.337 5.231 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.283 9.400 4.321 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.763 9.672 2.592 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.371 9.585 3.652 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.322 7.570 2.334 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -19.853 7.082 3.931 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.259 7.594 2.682 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.407 5.666 1.729 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -20.354 4.526 0.767 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.451 6.139 1.454 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -22.660 4.801 0.614 1.00 31.42 H new