USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 112 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 153 N TYR A 10 17.875 -1.424 3.558 1.00 71.31 N ATOM 154 CA TYR A 10 18.639 -1.674 2.342 1.00 65.12 C ATOM 155 C TYR A 10 19.692 -0.590 2.128 1.00 72.54 C ATOM 156 O TYR A 10 20.887 -0.875 2.063 1.00 43.25 O ATOM 157 CB TYR A 10 17.706 -1.740 1.132 1.00 72.20 C ATOM 158 CG TYR A 10 16.919 -3.028 1.044 1.00 35.13 C ATOM 159 CD1 TYR A 10 15.889 -3.298 1.937 1.00 31.31 C ATOM 160 CD2 TYR A 10 17.204 -3.974 0.068 1.00 71.53 C ATOM 161 CE1 TYR A 10 15.168 -4.474 1.861 1.00 33.01 C ATOM 162 CE2 TYR A 10 16.487 -5.152 -0.017 1.00 31.32 C ATOM 163 CZ TYR A 10 15.470 -5.398 0.882 1.00 2.34 C ATOM 164 OH TYR A 10 14.753 -6.569 0.802 1.00 21.45 O ATOM 0 HA TYR A 10 19.147 -2.632 2.453 1.00 65.12 H new ATOM 0 HB2 TYR A 10 17.011 -0.901 1.174 1.00 72.20 H new ATOM 0 HB3 TYR A 10 18.295 -1.621 0.223 1.00 72.20 H new ATOM 0 HD1 TYR A 10 15.648 -2.576 2.703 1.00 31.31 H new ATOM 0 HD2 TYR A 10 18.000 -3.786 -0.637 1.00 71.53 H new ATOM 0 HE1 TYR A 10 14.372 -4.669 2.564 1.00 33.01 H new ATOM 0 HE2 TYR A 10 16.721 -5.876 -0.783 1.00 31.32 H new ATOM 0 HH TYR A 10 15.091 -7.109 0.057 1.00 21.45 H new ATOM 174 N ALA A 11 19.237 0.654 2.019 1.00 20.43 N ATOM 175 CA ALA A 11 20.138 1.781 1.815 1.00 12.22 C ATOM 176 C ALA A 11 20.953 2.067 3.072 1.00 70.01 C ATOM 177 O ALA A 11 22.179 2.167 3.018 1.00 21.42 O ATOM 178 CB ALA A 11 19.352 3.016 1.401 1.00 12.44 C ATOM 0 H ALA A 11 18.250 0.906 2.069 1.00 20.43 H new ATOM 0 HA ALA A 11 20.832 1.520 1.016 1.00 12.22 H new ATOM 0 HB1 ALA A 11 20.037 3.850 1.252 1.00 12.44 H new ATOM 0 HB2 ALA A 11 18.819 2.814 0.472 1.00 12.44 H new ATOM 0 HB3 ALA A 11 18.636 3.270 2.182 1.00 12.44 H new ATOM 184 N ILE A 12 20.265 2.199 4.201 1.00 74.52 N ATOM 185 CA ILE A 12 20.926 2.473 5.471 1.00 72.45 C ATOM 186 C ILE A 12 22.026 1.454 5.749 1.00 74.42 C ATOM 187 O ILE A 12 23.161 1.817 6.054 1.00 54.32 O ATOM 188 CB ILE A 12 19.924 2.463 6.640 1.00 23.44 C ATOM 189 CG1 ILE A 12 18.831 3.509 6.414 1.00 43.13 C ATOM 190 CG2 ILE A 12 20.644 2.717 7.956 1.00 3.42 C ATOM 191 CD1 ILE A 12 17.432 2.936 6.438 1.00 14.04 C ATOM 0 H ILE A 12 19.250 2.121 4.262 1.00 74.52 H new ATOM 0 HA ILE A 12 21.367 3.467 5.390 1.00 72.45 H new ATOM 0 HB ILE A 12 19.455 1.480 6.688 1.00 23.44 H new ATOM 0 HG12 ILE A 12 18.913 4.279 7.181 1.00 43.13 H new ATOM 0 HG13 ILE A 12 18.999 3.996 5.454 1.00 43.13 H new ATOM 0 HG21 ILE A 12 19.923 2.707 8.773 1.00 3.42 H new ATOM 0 HG22 ILE A 12 21.389 1.938 8.120 1.00 3.42 H new ATOM 0 HG23 ILE A 12 21.137 3.688 7.919 1.00 3.42 H new ATOM 0 HD11 ILE A 12 16.709 3.734 6.271 1.00 14.04 H new ATOM 0 HD12 ILE A 12 17.332 2.186 5.653 1.00 14.04 H new ATOM 0 HD13 ILE A 12 17.245 2.474 7.407 1.00 14.04 H new ATOM 203 N GLY A 13 21.681 0.174 5.640 1.00 51.03 N ATOM 204 CA GLY A 13 22.650 -0.879 5.881 1.00 4.51 C ATOM 205 C GLY A 13 23.795 -0.852 4.887 1.00 13.23 C ATOM 206 O GLY A 13 24.924 -1.210 5.221 1.00 5.11 O ATOM 0 H GLY A 13 20.748 -0.152 5.389 1.00 51.03 H new ATOM 0 HA2 GLY A 13 23.047 -0.779 6.891 1.00 4.51 H new ATOM 0 HA3 GLY A 13 22.151 -1.847 5.829 1.00 4.51 H new ATOM 210 N TYR A 14 23.503 -0.428 3.663 1.00 73.33 N ATOM 211 CA TYR A 14 24.515 -0.360 2.616 1.00 62.43 C ATOM 212 C TYR A 14 25.691 0.509 3.051 1.00 62.43 C ATOM 213 O TYR A 14 26.846 0.089 2.983 1.00 20.23 O ATOM 214 CB TYR A 14 23.908 0.192 1.325 1.00 1.31 C ATOM 215 CG TYR A 14 24.739 -0.092 0.095 1.00 62.54 C ATOM 216 CD1 TYR A 14 25.799 0.733 -0.259 1.00 2.34 C ATOM 217 CD2 TYR A 14 24.465 -1.188 -0.715 1.00 32.35 C ATOM 218 CE1 TYR A 14 26.561 0.477 -1.382 1.00 55.24 C ATOM 219 CE2 TYR A 14 25.222 -1.453 -1.839 1.00 72.05 C ATOM 220 CZ TYR A 14 26.268 -0.617 -2.169 1.00 62.15 C ATOM 221 OH TYR A 14 27.025 -0.876 -3.289 1.00 61.50 O ATOM 0 H TYR A 14 22.573 -0.126 3.371 1.00 73.33 H new ATOM 0 HA TYR A 14 24.881 -1.370 2.434 1.00 62.43 H new ATOM 0 HB2 TYR A 14 22.915 -0.236 1.189 1.00 1.31 H new ATOM 0 HB3 TYR A 14 23.780 1.270 1.426 1.00 1.31 H new ATOM 0 HD1 TYR A 14 26.032 1.590 0.355 1.00 2.34 H new ATOM 0 HD2 TYR A 14 23.646 -1.844 -0.461 1.00 32.35 H new ATOM 0 HE1 TYR A 14 27.381 1.129 -1.642 1.00 55.24 H new ATOM 0 HE2 TYR A 14 24.996 -2.310 -2.456 1.00 72.05 H new ATOM 0 HH TYR A 14 26.689 -1.683 -3.732 1.00 61.50 H new ATOM 231 N ALA A 15 25.388 1.723 3.498 1.00 73.30 N ATOM 232 CA ALA A 15 26.418 2.651 3.947 1.00 12.00 C ATOM 233 C ALA A 15 27.074 2.162 5.234 1.00 45.15 C ATOM 234 O ALA A 15 28.258 2.404 5.469 1.00 4.51 O ATOM 235 CB ALA A 15 25.827 4.038 4.148 1.00 14.52 C ATOM 0 H ALA A 15 24.437 2.087 3.559 1.00 73.30 H new ATOM 0 HA ALA A 15 27.186 2.704 3.176 1.00 12.00 H new ATOM 0 HB1 ALA A 15 26.607 4.721 4.483 1.00 14.52 H new ATOM 0 HB2 ALA A 15 25.411 4.396 3.206 1.00 14.52 H new ATOM 0 HB3 ALA A 15 25.038 3.992 4.899 1.00 14.52 H new ATOM 241 N PHE A 16 26.298 1.473 6.064 1.00 44.14 N ATOM 242 CA PHE A 16 26.805 0.951 7.328 1.00 54.42 C ATOM 243 C PHE A 16 27.916 -0.067 7.090 1.00 52.01 C ATOM 244 O PHE A 16 28.938 -0.057 7.774 1.00 64.33 O ATOM 245 CB PHE A 16 25.671 0.308 8.129 1.00 12.20 C ATOM 246 CG PHE A 16 25.324 1.057 9.384 1.00 30.00 C ATOM 247 CD1 PHE A 16 26.251 1.191 10.405 1.00 30.11 C ATOM 248 CD2 PHE A 16 24.071 1.627 9.542 1.00 3.34 C ATOM 249 CE1 PHE A 16 25.934 1.879 11.561 1.00 30.32 C ATOM 250 CE2 PHE A 16 23.749 2.317 10.696 1.00 33.32 C ATOM 251 CZ PHE A 16 24.682 2.443 11.706 1.00 12.45 C ATOM 0 H PHE A 16 25.316 1.263 5.884 1.00 44.14 H new ATOM 0 HA PHE A 16 27.217 1.784 7.898 1.00 54.42 H new ATOM 0 HB2 PHE A 16 24.784 0.241 7.499 1.00 12.20 H new ATOM 0 HB3 PHE A 16 25.954 -0.712 8.390 1.00 12.20 H new ATOM 0 HD1 PHE A 16 27.232 0.753 10.296 1.00 30.11 H new ATOM 0 HD2 PHE A 16 23.338 1.531 8.755 1.00 3.34 H new ATOM 0 HE1 PHE A 16 26.665 1.975 12.350 1.00 30.32 H new ATOM 0 HE2 PHE A 16 22.769 2.757 10.807 1.00 33.32 H new ATOM 0 HZ PHE A 16 24.433 2.982 12.608 1.00 12.45 H new ATOM 261 N GLY A 17 27.706 -0.946 6.115 1.00 61.04 N ATOM 262 CA GLY A 17 28.697 -1.959 5.804 1.00 62.44 C ATOM 263 C GLY A 17 30.024 -1.362 5.380 1.00 4.22 C ATOM 264 O GLY A 17 31.081 -1.940 5.630 1.00 22.45 O ATOM 0 H GLY A 17 26.867 -0.975 5.535 1.00 61.04 H new ATOM 0 HA2 GLY A 17 28.850 -2.593 6.677 1.00 62.44 H new ATOM 0 HA3 GLY A 17 28.319 -2.600 5.007 1.00 62.44 H new ATOM 268 N ALA A 18 29.970 -0.201 4.735 1.00 20.04 N ATOM 269 CA ALA A 18 31.177 0.475 4.277 1.00 40.24 C ATOM 270 C ALA A 18 31.915 1.131 5.439 1.00 33.32 C ATOM 271 O ALA A 18 33.140 1.054 5.533 1.00 52.14 O ATOM 272 CB ALA A 18 30.831 1.511 3.217 1.00 3.11 C ATOM 0 H ALA A 18 29.103 0.291 4.518 1.00 20.04 H new ATOM 0 HA ALA A 18 31.838 -0.273 3.838 1.00 40.24 H new ATOM 0 HB1 ALA A 18 31.742 2.009 2.884 1.00 3.11 H new ATOM 0 HB2 ALA A 18 30.355 1.019 2.369 1.00 3.11 H new ATOM 0 HB3 ALA A 18 30.148 2.249 3.638 1.00 3.11 H new ATOM 278 N VAL A 19 31.161 1.776 6.324 1.00 50.12 N ATOM 279 CA VAL A 19 31.743 2.445 7.481 1.00 65.00 C ATOM 280 C VAL A 19 32.626 1.492 8.280 1.00 51.42 C ATOM 281 O VAL A 19 33.576 1.916 8.937 1.00 21.41 O ATOM 282 CB VAL A 19 30.653 3.016 8.407 1.00 21.31 C ATOM 283 CG1 VAL A 19 31.274 3.593 9.670 1.00 34.54 C ATOM 284 CG2 VAL A 19 29.833 4.069 7.678 1.00 74.44 C ATOM 0 H VAL A 19 30.146 1.849 6.261 1.00 50.12 H new ATOM 0 HA VAL A 19 32.351 3.266 7.100 1.00 65.00 H new ATOM 0 HB VAL A 19 29.985 2.205 8.697 1.00 21.31 H new ATOM 0 HG11 VAL A 19 30.489 3.992 10.312 1.00 34.54 H new ATOM 0 HG12 VAL A 19 31.814 2.809 10.201 1.00 34.54 H new ATOM 0 HG13 VAL A 19 31.965 4.392 9.403 1.00 34.54 H new ATOM 0 HG21 VAL A 19 29.068 4.462 8.347 1.00 74.44 H new ATOM 0 HG22 VAL A 19 30.486 4.881 7.357 1.00 74.44 H new ATOM 0 HG23 VAL A 19 29.357 3.620 6.806 1.00 74.44 H new ATOM 294 N GLU A 20 32.305 0.204 8.217 1.00 33.13 N ATOM 295 CA GLU A 20 33.069 -0.809 8.936 1.00 50.12 C ATOM 296 C GLU A 20 34.395 -1.089 8.235 1.00 41.14 C ATOM 297 O GLU A 20 35.444 -1.165 8.875 1.00 71.12 O ATOM 298 CB GLU A 20 32.259 -2.102 9.054 1.00 3.25 C ATOM 299 CG GLU A 20 30.772 -1.872 9.266 1.00 4.53 C ATOM 300 CD GLU A 20 30.138 -2.929 10.150 1.00 44.54 C ATOM 301 OE1 GLU A 20 29.684 -3.958 9.608 1.00 34.14 O ATOM 302 OE2 GLU A 20 30.097 -2.726 11.381 1.00 33.41 O ATOM 0 H GLU A 20 31.522 -0.163 7.676 1.00 33.13 H new ATOM 0 HA GLU A 20 33.279 -0.428 9.935 1.00 50.12 H new ATOM 0 HB2 GLU A 20 32.401 -2.694 8.150 1.00 3.25 H new ATOM 0 HB3 GLU A 20 32.649 -2.691 9.884 1.00 3.25 H new ATOM 0 HG2 GLU A 20 30.620 -0.890 9.714 1.00 4.53 H new ATOM 0 HG3 GLU A 20 30.268 -1.862 8.299 1.00 4.53 H new ATOM 309 N ARG A 21 34.339 -1.242 6.916 1.00 45.24 N ATOM 310 CA ARG A 21 35.535 -1.515 6.127 1.00 31.21 C ATOM 311 C ARG A 21 36.567 -0.406 6.303 1.00 45.45 C ATOM 312 O ARG A 21 37.770 -0.640 6.192 1.00 24.40 O ATOM 313 CB ARG A 21 35.174 -1.661 4.648 1.00 74.13 C ATOM 314 CG ARG A 21 35.068 -3.105 4.186 1.00 24.40 C ATOM 315 CD ARG A 21 33.696 -3.405 3.603 1.00 65.24 C ATOM 316 NE ARG A 21 33.759 -4.413 2.548 1.00 73.14 N ATOM 317 CZ ARG A 21 32.688 -4.889 1.921 1.00 1.44 C ATOM 318 NH1 ARG A 21 31.479 -4.450 2.242 1.00 12.34 N ATOM 319 NH2 ARG A 21 32.826 -5.805 0.972 1.00 52.14 N ATOM 0 H ARG A 21 33.479 -1.182 6.371 1.00 45.24 H new ATOM 0 HA ARG A 21 35.968 -2.450 6.482 1.00 31.21 H new ATOM 0 HB2 ARG A 21 34.224 -1.159 4.463 1.00 74.13 H new ATOM 0 HB3 ARG A 21 35.927 -1.151 4.047 1.00 74.13 H new ATOM 0 HG2 ARG A 21 35.834 -3.306 3.437 1.00 24.40 H new ATOM 0 HG3 ARG A 21 35.261 -3.772 5.026 1.00 24.40 H new ATOM 0 HD2 ARG A 21 33.033 -3.751 4.396 1.00 65.24 H new ATOM 0 HD3 ARG A 21 33.263 -2.488 3.203 1.00 65.24 H new ATOM 0 HE ARG A 21 34.675 -4.771 2.278 1.00 73.14 H new ATOM 0 HH11 ARG A 21 31.369 -3.746 2.971 1.00 12.34 H new ATOM 0 HH12 ARG A 21 30.659 -4.817 1.760 1.00 12.34 H new ATOM 0 HH21 ARG A 21 33.755 -6.145 0.723 1.00 52.14 H new ATOM 0 HH22 ARG A 21 32.003 -6.170 0.492 1.00 52.14 H new ATOM 333 N ALA A 22 36.088 0.804 6.576 1.00 64.41 N ATOM 334 CA ALA A 22 36.969 1.949 6.768 1.00 64.20 C ATOM 335 C ALA A 22 37.901 1.732 7.955 1.00 21.45 C ATOM 336 O ALA A 22 39.112 1.925 7.851 1.00 44.33 O ATOM 337 CB ALA A 22 36.152 3.217 6.961 1.00 14.24 C ATOM 0 H ALA A 22 35.095 1.016 6.669 1.00 64.41 H new ATOM 0 HA ALA A 22 37.582 2.058 5.874 1.00 64.20 H new ATOM 0 HB1 ALA A 22 36.823 4.064 7.103 1.00 14.24 H new ATOM 0 HB2 ALA A 22 35.533 3.388 6.080 1.00 14.24 H new ATOM 0 HB3 ALA A 22 35.514 3.109 7.838 1.00 14.24 H new ATOM 343 N VAL A 23 37.328 1.329 9.085 1.00 23.24 N ATOM 344 CA VAL A 23 38.108 1.085 10.293 1.00 31.11 C ATOM 345 C VAL A 23 38.780 -0.283 10.246 1.00 0.45 C ATOM 346 O VAL A 23 39.825 -0.495 10.863 1.00 10.53 O ATOM 347 CB VAL A 23 37.229 1.170 11.555 1.00 1.11 C ATOM 348 CG1 VAL A 23 38.088 1.393 12.790 1.00 24.23 C ATOM 349 CG2 VAL A 23 36.194 2.275 11.409 1.00 11.24 C ATOM 0 H VAL A 23 36.327 1.165 9.189 1.00 23.24 H new ATOM 0 HA VAL A 23 38.872 1.861 10.339 1.00 31.11 H new ATOM 0 HB VAL A 23 36.702 0.223 11.675 1.00 1.11 H new ATOM 0 HG11 VAL A 23 37.450 1.450 13.672 1.00 24.23 H new ATOM 0 HG12 VAL A 23 38.787 0.564 12.901 1.00 24.23 H new ATOM 0 HG13 VAL A 23 38.644 2.325 12.683 1.00 24.23 H new ATOM 0 HG21 VAL A 23 35.582 2.321 12.309 1.00 11.24 H new ATOM 0 HG22 VAL A 23 36.699 3.230 11.264 1.00 11.24 H new ATOM 0 HG23 VAL A 23 35.558 2.067 10.548 1.00 11.24 H new ATOM 359 N LEU A 24 38.175 -1.208 9.511 1.00 74.41 N ATOM 360 CA LEU A 24 38.715 -2.557 9.382 1.00 33.44 C ATOM 361 C LEU A 24 40.159 -2.522 8.893 1.00 52.54 C ATOM 362 O LEU A 24 41.034 -3.174 9.460 1.00 72.21 O ATOM 363 CB LEU A 24 37.858 -3.381 8.420 1.00 71.44 C ATOM 364 CG LEU A 24 37.586 -4.828 8.833 1.00 23.32 C ATOM 365 CD1 LEU A 24 36.283 -4.926 9.610 1.00 14.42 C ATOM 366 CD2 LEU A 24 37.550 -5.734 7.611 1.00 20.42 C ATOM 0 H LEU A 24 37.310 -1.049 8.995 1.00 74.41 H new ATOM 0 HA LEU A 24 38.696 -3.024 10.367 1.00 33.44 H new ATOM 0 HB2 LEU A 24 36.901 -2.875 8.293 1.00 71.44 H new ATOM 0 HB3 LEU A 24 38.346 -3.388 7.446 1.00 71.44 H new ATOM 0 HG LEU A 24 38.397 -5.159 9.482 1.00 23.32 H new ATOM 0 HD11 LEU A 24 36.107 -5.963 9.895 1.00 14.42 H new ATOM 0 HD12 LEU A 24 36.347 -4.309 10.506 1.00 14.42 H new ATOM 0 HD13 LEU A 24 35.460 -4.576 8.986 1.00 14.42 H new ATOM 0 HD21 LEU A 24 37.355 -6.760 7.924 1.00 20.42 H new ATOM 0 HD22 LEU A 24 36.760 -5.404 6.937 1.00 20.42 H new ATOM 0 HD23 LEU A 24 38.509 -5.688 7.095 1.00 20.42 H new