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 -10.638 0.452 8.064 1.00 62.43 N ATOM 171 CA ALA A 11 -10.516 1.226 9.286 1.00 51.34 C ATOM 172 C ALA A 11 -10.207 2.683 8.933 1.00 31.44 C ATOM 173 O ALA A 11 -10.778 3.602 9.518 1.00 51.04 O ATOM 174 CB ALA A 11 -9.442 0.603 10.181 1.00 34.10 C ATOM 0 HA ALA A 11 -11.453 1.213 9.843 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.351 1.184 11.098 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -9.723 -0.421 10.427 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -8.487 0.601 9.656 1.00 34.10 H new ATOM 180 N ILE A 12 -9.304 2.847 7.977 1.00 10.41 N ATOM 181 CA ILE A 12 -8.912 4.177 7.540 1.00 0.11 C ATOM 182 C ILE A 12 -10.063 4.812 6.757 1.00 73.14 C ATOM 183 O ILE A 12 -10.240 6.028 6.783 1.00 4.51 O ATOM 184 CB ILE A 12 -7.597 4.118 6.759 1.00 54.43 C ATOM 185 CG1 ILE A 12 -6.690 5.293 7.125 1.00 15.21 C ATOM 186 CG2 ILE A 12 -7.856 4.040 5.254 1.00 35.32 C ATOM 187 CD1 ILE A 12 -7.432 6.624 6.985 1.00 12.32 C ATOM 0 H ILE A 12 -8.833 2.082 7.493 1.00 10.41 H new ATOM 0 HA ILE A 12 -8.718 4.819 8.400 1.00 0.11 H new ATOM 0 HB ILE A 12 -7.072 3.206 7.042 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -6.334 5.177 8.149 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -5.811 5.293 6.480 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -6.905 3.999 4.723 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -8.435 3.144 5.030 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -8.413 4.921 4.934 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -6.764 7.443 7.251 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -7.765 6.748 5.955 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -8.296 6.630 7.649 1.00 12.32 H new ATOM 199 N GLY A 13 -10.816 3.958 6.078 1.00 42.02 N ATOM 200 CA GLY A 13 -11.946 4.420 5.290 1.00 33.53 C ATOM 201 C GLY A 13 -13.069 4.937 6.190 1.00 10.52 C ATOM 202 O GLY A 13 -13.850 5.796 5.784 1.00 23.01 O ATOM 0 H GLY A 13 -10.665 2.949 6.058 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -11.623 5.212 4.615 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.319 3.605 4.670 1.00 33.53 H new ATOM 206 N TYR A 14 -13.113 4.394 7.397 1.00 14.02 N ATOM 207 CA TYR A 14 -14.128 4.789 8.360 1.00 70.43 C ATOM 208 C TYR A 14 -13.854 6.195 8.898 1.00 14.24 C ATOM 209 O TYR A 14 -14.731 7.058 8.865 1.00 60.31 O ATOM 210 CB TYR A 14 -14.031 3.787 9.511 1.00 14.31 C ATOM 211 CG TYR A 14 -14.583 4.309 10.840 1.00 4.42 C ATOM 212 CD1 TYR A 14 -15.855 4.840 10.897 1.00 41.55 C ATOM 213 CD2 TYR A 14 -13.808 4.250 11.980 1.00 53.34 C ATOM 214 CE1 TYR A 14 -16.375 5.332 12.146 1.00 55.51 C ATOM 215 CE2 TYR A 14 -14.327 4.742 13.230 1.00 41.30 C ATOM 216 CZ TYR A 14 -15.585 5.258 13.251 1.00 42.45 C ATOM 217 OH TYR A 14 -16.076 5.723 14.431 1.00 60.40 O ATOM 0 H TYR A 14 -12.462 3.683 7.731 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.115 4.798 7.897 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -14.571 2.881 9.236 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -12.987 3.507 9.648 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.461 4.887 10.004 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -12.812 3.835 11.935 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -17.369 5.750 12.204 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -13.731 4.702 14.130 1.00 41.30 H new ATOM 0 HH TYR A 14 -15.404 5.606 15.134 1.00 60.40 H new ATOM 227 N ALA A 15 -12.634 6.382 9.381 1.00 33.33 N ATOM 228 CA ALA A 15 -12.234 7.668 9.927 1.00 61.23 C ATOM 229 C ALA A 15 -12.083 8.676 8.785 1.00 51.23 C ATOM 230 O ALA A 15 -12.650 9.766 8.836 1.00 13.42 O ATOM 231 CB ALA A 15 -10.945 7.502 10.732 1.00 42.44 C ATOM 0 H ALA A 15 -11.910 5.664 9.405 1.00 33.33 H new ATOM 0 HA ALA A 15 -12.995 8.051 10.607 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -10.645 8.467 11.141 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -11.113 6.798 11.547 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -10.156 7.123 10.082 1.00 42.44 H new ATOM 237 N PHE A 16 -11.315 8.275 7.782 1.00 72.32 N ATOM 238 CA PHE A 16 -11.083 9.129 6.630 1.00 10.04 C ATOM 239 C PHE A 16 -12.384 9.387 5.866 1.00 61.43 C ATOM 240 O PHE A 16 -12.761 10.537 5.648 1.00 11.24 O ATOM 241 CB PHE A 16 -10.106 8.389 5.714 1.00 75.50 C ATOM 242 CG PHE A 16 -9.473 9.271 4.636 1.00 65.01 C ATOM 243 CD1 PHE A 16 -9.890 10.556 4.477 1.00 14.42 C ATOM 244 CD2 PHE A 16 -8.494 8.771 3.836 1.00 2.10 C ATOM 245 CE1 PHE A 16 -9.304 11.375 3.477 1.00 32.25 C ATOM 246 CE2 PHE A 16 -7.907 9.590 2.836 1.00 4.54 C ATOM 247 CZ PHE A 16 -8.324 10.874 2.677 1.00 75.03 C ATOM 0 H PHE A 16 -10.846 7.370 7.744 1.00 72.32 H new ATOM 0 HA PHE A 16 -10.687 10.091 6.955 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -9.314 7.952 6.322 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -10.630 7.564 5.232 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -10.668 10.953 5.112 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -8.163 7.751 3.961 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -9.636 12.395 3.351 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -7.129 9.193 2.201 1.00 4.54 H new ATOM 0 HZ PHE A 16 -7.877 11.496 1.916 1.00 75.03 H new ATOM 257 N GLY A 17 -13.031 8.298 5.481 1.00 31.25 N ATOM 258 CA GLY A 17 -14.282 8.391 4.747 1.00 1.51 C ATOM 259 C GLY A 17 -15.340 9.142 5.559 1.00 71.55 C ATOM 260 O GLY A 17 -16.307 9.656 5.000 1.00 12.31 O ATOM 0 H GLY A 17 -12.713 7.346 5.663 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.115 8.903 3.799 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.643 7.391 4.509 1.00 1.51 H new ATOM 264 N ALA A 18 -15.120 9.181 6.864 1.00 10.12 N ATOM 265 CA ALA A 18 -16.042 9.860 7.759 1.00 31.33 C ATOM 266 C ALA A 18 -15.894 11.373 7.585 1.00 53.22 C ATOM 267 O ALA A 18 -16.881 12.076 7.378 1.00 31.25 O ATOM 268 CB ALA A 18 -15.782 9.411 9.198 1.00 62.04 C ATOM 0 H ALA A 18 -14.316 8.753 7.324 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.072 9.599 7.518 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -16.474 9.921 9.869 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.929 8.334 9.275 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -14.758 9.658 9.477 1.00 62.04 H new ATOM 274 N VAL A 19 -14.653 11.827 7.676 1.00 75.24 N ATOM 275 CA VAL A 19 -14.363 13.245 7.531 1.00 21.44 C ATOM 276 C VAL A 19 -14.670 13.679 6.097 1.00 20.13 C ATOM 277 O VAL A 19 -15.179 14.777 5.873 1.00 40.13 O ATOM 278 CB VAL A 19 -12.917 13.528 7.945 1.00 35.54 C ATOM 279 CG1 VAL A 19 -12.713 13.268 9.439 1.00 33.10 C ATOM 280 CG2 VAL A 19 -11.936 12.705 7.106 1.00 4.32 C ATOM 0 H VAL A 19 -13.837 11.240 7.848 1.00 75.24 H new ATOM 0 HA VAL A 19 -14.998 13.835 8.192 1.00 21.44 H new ATOM 0 HB VAL A 19 -12.715 14.583 7.758 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -11.677 13.477 9.707 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -13.374 13.916 10.015 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -12.942 12.226 9.662 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -10.916 12.925 7.420 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -12.139 11.643 7.247 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -12.054 12.960 6.053 1.00 4.32 H new ATOM 290 N GLU A 20 -14.349 12.797 5.163 1.00 53.44 N ATOM 291 CA GLU A 20 -14.585 13.077 3.756 1.00 24.40 C ATOM 292 C GLU A 20 -16.087 13.155 3.476 1.00 34.13 C ATOM 293 O GLU A 20 -16.519 13.893 2.591 1.00 2.22 O ATOM 294 CB GLU A 20 -13.915 12.026 2.869 1.00 23.33 C ATOM 295 CG GLU A 20 -12.410 11.960 3.135 1.00 70.53 C ATOM 296 CD GLU A 20 -11.615 12.232 1.856 1.00 11.13 C ATOM 297 OE1 GLU A 20 -11.470 13.394 1.450 1.00 71.23 O ATOM 298 OE2 GLU A 20 -11.139 11.181 1.278 1.00 34.11 O ATOM 0 H GLU A 20 -13.927 11.888 5.352 1.00 53.44 H new ATOM 0 HA GLU A 20 -14.140 14.043 3.517 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -14.363 11.050 3.054 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.092 12.264 1.820 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -12.139 12.690 3.898 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -12.149 10.977 3.528 1.00 70.53 H new ATOM 306 N ARG A 21 -16.841 12.385 4.245 1.00 31.12 N ATOM 307 CA ARG A 21 -18.286 12.359 4.090 1.00 13.02 C ATOM 308 C ARG A 21 -18.860 13.771 4.219 1.00 41.42 C ATOM 309 O ARG A 21 -19.790 14.135 3.501 1.00 24.24 O ATOM 310 CB ARG A 21 -18.936 11.454 5.138 1.00 43.11 C ATOM 311 CG ARG A 21 -19.578 10.229 4.484 1.00 43.42 C ATOM 312 CD ARG A 21 -19.714 9.080 5.487 1.00 4.14 C ATOM 313 NE ARG A 21 -21.009 9.179 6.197 1.00 25.42 N ATOM 314 CZ ARG A 21 -22.188 8.767 5.683 1.00 62.14 C ATOM 315 NH1 ARG A 21 -22.244 8.223 4.449 1.00 72.23 N ATOM 316 NH2 ARG A 21 -23.284 8.903 6.405 1.00 31.42 N ATOM 0 H ARG A 21 -16.479 11.774 4.977 1.00 31.12 H new ATOM 0 HA ARG A 21 -18.506 11.964 3.098 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -18.186 11.133 5.861 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.692 12.014 5.689 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.561 10.494 4.093 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -18.974 9.907 3.636 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.646 8.124 4.968 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -18.893 9.113 6.204 1.00 4.14 H new ATOM 0 HE ARG A 21 -21.011 9.584 7.133 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -21.392 8.121 3.898 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -23.138 7.914 4.068 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.233 9.314 7.337 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -24.182 8.597 6.031 1.00 31.42 H new