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 -13.048 1.733 3.831 1.00 62.43 N ATOM 171 CA ALA A 11 -14.263 0.974 3.589 1.00 51.34 C ATOM 172 C ALA A 11 -15.169 1.065 4.818 1.00 31.44 C ATOM 173 O ALA A 11 -16.360 1.350 4.696 1.00 51.04 O ATOM 174 CB ALA A 11 -13.903 -0.470 3.235 1.00 34.10 C ATOM 0 HA ALA A 11 -14.812 1.389 2.743 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -14.815 -1.038 3.054 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -13.284 -0.481 2.338 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.353 -0.921 4.061 1.00 34.10 H new ATOM 180 N ILE A 12 -14.571 0.816 5.974 1.00 10.41 N ATOM 181 CA ILE A 12 -15.309 0.866 7.225 1.00 0.11 C ATOM 182 C ILE A 12 -15.676 2.319 7.538 1.00 73.14 C ATOM 183 O ILE A 12 -16.739 2.588 8.095 1.00 4.51 O ATOM 184 CB ILE A 12 -14.521 0.177 8.339 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.305 0.190 9.654 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.132 0.798 8.494 1.00 35.32 C ATOM 187 CD1 ILE A 12 -16.742 -0.288 9.440 1.00 12.32 C ATOM 0 H ILE A 12 -13.584 0.579 6.071 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.244 0.312 7.139 1.00 0.11 H new ATOM 0 HB ILE A 12 -14.377 -0.867 8.060 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.810 -0.451 10.383 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -15.311 1.198 10.068 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -12.593 0.289 9.293 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.580 0.693 7.560 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -13.231 1.855 8.740 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -17.277 -0.269 10.390 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.242 0.369 8.729 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -16.733 -1.305 9.049 1.00 12.32 H new ATOM 199 N GLY A 13 -14.775 3.216 7.166 1.00 42.02 N ATOM 200 CA GLY A 13 -14.990 4.634 7.400 1.00 33.53 C ATOM 201 C GLY A 13 -16.162 5.156 6.566 1.00 10.52 C ATOM 202 O GLY A 13 -16.825 6.116 6.953 1.00 23.01 O ATOM 0 H GLY A 13 -13.894 2.989 6.704 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.187 4.806 8.458 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.086 5.189 7.150 1.00 33.53 H new ATOM 206 N TYR A 14 -16.380 4.500 5.436 1.00 14.02 N ATOM 207 CA TYR A 14 -17.460 4.886 4.543 1.00 70.43 C ATOM 208 C TYR A 14 -18.819 4.497 5.127 1.00 14.24 C ATOM 209 O TYR A 14 -19.719 5.330 5.220 1.00 60.31 O ATOM 210 CB TYR A 14 -17.233 4.108 3.245 1.00 14.31 C ATOM 211 CG TYR A 14 -18.499 3.912 2.409 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.207 5.009 1.961 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.932 2.638 2.101 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.398 4.824 1.173 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.123 2.454 1.313 1.00 55.51 C ATOM 216 CZ TYR A 14 -20.798 3.556 0.888 1.00 42.45 C ATOM 217 OH TYR A 14 -21.922 3.382 0.145 1.00 60.40 O ATOM 0 H TYR A 14 -15.827 3.704 5.118 1.00 14.02 H new ATOM 0 HA TYR A 14 -17.463 5.965 4.388 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.490 4.633 2.644 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.815 3.131 3.487 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.868 6.006 2.201 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.378 1.780 2.451 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -20.961 5.674 0.816 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.473 1.463 1.065 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.086 2.424 0.019 1.00 60.40 H new ATOM 227 N ALA A 15 -18.925 3.232 5.504 1.00 33.33 N ATOM 228 CA ALA A 15 -20.159 2.723 6.076 1.00 61.23 C ATOM 229 C ALA A 15 -20.405 3.392 7.429 1.00 51.23 C ATOM 230 O ALA A 15 -21.488 3.919 7.679 1.00 13.42 O ATOM 231 CB ALA A 15 -20.081 1.198 6.186 1.00 42.44 C ATOM 0 H ALA A 15 -18.176 2.544 5.424 1.00 33.33 H new ATOM 0 HA ALA A 15 -21.006 2.961 5.432 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -21.007 0.816 6.615 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.937 0.769 5.195 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -19.243 0.922 6.826 1.00 42.44 H new ATOM 237 N PHE A 16 -19.379 3.351 8.268 1.00 72.32 N ATOM 238 CA PHE A 16 -19.470 3.948 9.590 1.00 10.04 C ATOM 239 C PHE A 16 -19.586 5.471 9.497 1.00 61.43 C ATOM 240 O PHE A 16 -20.521 6.060 10.037 1.00 11.24 O ATOM 241 CB PHE A 16 -18.180 3.591 10.331 1.00 75.50 C ATOM 242 CG PHE A 16 -18.323 3.569 11.854 1.00 65.01 C ATOM 243 CD1 PHE A 16 -19.155 4.449 12.471 1.00 2.10 C ATOM 244 CD2 PHE A 16 -17.617 2.668 12.590 1.00 14.42 C ATOM 245 CE1 PHE A 16 -19.288 4.428 13.885 1.00 4.54 C ATOM 246 CE2 PHE A 16 -17.751 2.647 14.004 1.00 32.25 C ATOM 247 CZ PHE A 16 -18.583 3.528 14.622 1.00 75.03 C ATOM 0 H PHE A 16 -18.482 2.914 8.058 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.354 3.574 10.107 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.839 2.612 9.994 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -17.406 4.309 10.059 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -19.715 5.164 11.886 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -16.955 1.969 12.099 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -19.949 5.127 14.375 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -17.192 1.931 14.589 1.00 32.25 H new ATOM 0 HZ PHE A 16 -18.684 3.513 15.697 1.00 75.03 H new ATOM 257 N GLY A 17 -18.622 6.065 8.809 1.00 31.25 N ATOM 258 CA GLY A 17 -18.604 7.509 8.638 1.00 1.51 C ATOM 259 C GLY A 17 -19.888 7.997 7.965 1.00 71.55 C ATOM 260 O GLY A 17 -20.271 9.156 8.118 1.00 12.31 O ATOM 0 H GLY A 17 -17.848 5.573 8.363 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.491 7.992 9.608 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -17.742 7.797 8.037 1.00 1.51 H new ATOM 264 N ALA A 18 -20.518 7.089 7.235 1.00 10.12 N ATOM 265 CA ALA A 18 -21.751 7.412 6.538 1.00 31.33 C ATOM 266 C ALA A 18 -22.852 7.693 7.562 1.00 53.22 C ATOM 267 O ALA A 18 -23.551 8.700 7.467 1.00 31.25 O ATOM 268 CB ALA A 18 -22.116 6.270 5.588 1.00 62.04 C ATOM 0 H ALA A 18 -20.197 6.129 7.111 1.00 10.12 H new ATOM 0 HA ALA A 18 -21.626 8.310 5.934 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -23.041 6.513 5.065 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -21.315 6.131 4.862 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -22.252 5.351 6.159 1.00 62.04 H new ATOM 274 N VAL A 19 -22.972 6.784 8.519 1.00 75.24 N ATOM 275 CA VAL A 19 -23.977 6.920 9.559 1.00 21.44 C ATOM 276 C VAL A 19 -23.592 8.077 10.484 1.00 20.13 C ATOM 277 O VAL A 19 -24.460 8.780 10.999 1.00 40.13 O ATOM 278 CB VAL A 19 -24.145 5.593 10.302 1.00 35.54 C ATOM 279 CG1 VAL A 19 -24.689 4.509 9.369 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.828 5.154 10.945 1.00 4.32 C ATOM 0 H VAL A 19 -22.389 5.950 8.596 1.00 75.24 H new ATOM 0 HA VAL A 19 -24.947 7.159 9.124 1.00 21.44 H new ATOM 0 HB VAL A 19 -24.872 5.744 11.100 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -24.799 3.576 9.921 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -25.659 4.817 8.980 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -23.996 4.361 8.541 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.975 4.208 11.467 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -22.070 5.028 10.172 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.499 5.913 11.655 1.00 4.32 H new ATOM 290 N GLU A 20 -22.290 8.239 10.666 1.00 53.44 N ATOM 291 CA GLU A 20 -21.780 9.299 11.520 1.00 24.40 C ATOM 292 C GLU A 20 -21.995 10.663 10.859 1.00 34.13 C ATOM 293 O GLU A 20 -22.206 11.662 11.544 1.00 2.22 O ATOM 294 CB GLU A 20 -20.302 9.076 11.848 1.00 23.33 C ATOM 295 CG GLU A 20 -20.077 7.683 12.439 1.00 70.53 C ATOM 296 CD GLU A 20 -19.583 7.775 13.884 1.00 11.13 C ATOM 297 OE1 GLU A 20 -20.146 8.537 14.685 1.00 71.23 O ATOM 298 OE2 GLU A 20 -18.577 7.018 14.166 1.00 34.11 O ATOM 0 H GLU A 20 -21.573 7.654 10.237 1.00 53.44 H new ATOM 0 HA GLU A 20 -22.333 9.280 12.459 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -19.703 9.193 10.945 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -19.964 9.834 12.555 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.006 7.114 12.404 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -19.349 7.141 11.836 1.00 70.53 H new ATOM 306 N ARG A 21 -21.934 10.660 9.535 1.00 31.12 N ATOM 307 CA ARG A 21 -22.119 11.883 8.774 1.00 13.02 C ATOM 308 C ARG A 21 -23.438 12.553 9.161 1.00 41.42 C ATOM 309 O ARG A 21 -23.516 13.779 9.248 1.00 24.24 O ATOM 310 CB ARG A 21 -22.117 11.603 7.271 1.00 43.11 C ATOM 311 CG ARG A 21 -20.877 12.200 6.603 1.00 43.42 C ATOM 312 CD ARG A 21 -20.582 11.503 5.272 1.00 4.14 C ATOM 313 NE ARG A 21 -21.444 12.063 4.207 1.00 25.42 N ATOM 314 CZ ARG A 21 -21.126 12.056 2.894 1.00 62.14 C ATOM 315 NH1 ARG A 21 -19.961 11.518 2.475 1.00 72.23 N ATOM 316 NH2 ARG A 21 -21.971 12.583 2.028 1.00 31.42 N ATOM 0 H ARG A 21 -21.759 9.829 8.970 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.288 12.548 9.007 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -22.145 10.527 7.098 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -23.016 12.022 6.818 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -21.028 13.266 6.434 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -20.019 12.101 7.267 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.532 11.633 5.008 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -20.756 10.431 5.367 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.333 12.480 4.481 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.314 11.113 3.151 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -19.728 11.516 1.482 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -22.849 12.988 2.354 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -21.746 12.586 1.033 1.00 31.42 H new