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 -9.751 4.810 2.392 1.00 62.43 N ATOM 171 CA ALA A 11 -9.847 6.026 1.602 1.00 51.34 C ATOM 172 C ALA A 11 -11.310 6.276 1.234 1.00 31.44 C ATOM 173 O ALA A 11 -11.842 7.355 1.489 1.00 51.04 O ATOM 174 CB ALA A 11 -8.948 5.906 0.370 1.00 34.10 C ATOM 0 HA ALA A 11 -9.501 6.885 2.176 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -9.020 6.818 -0.223 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -7.915 5.759 0.686 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -9.268 5.056 -0.232 1.00 34.10 H new ATOM 180 N ILE A 12 -11.920 5.260 0.640 1.00 10.41 N ATOM 181 CA ILE A 12 -13.312 5.356 0.235 1.00 0.11 C ATOM 182 C ILE A 12 -14.200 5.400 1.481 1.00 73.14 C ATOM 183 O ILE A 12 -15.206 6.106 1.505 1.00 4.51 O ATOM 184 CB ILE A 12 -13.667 4.228 -0.735 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.155 4.256 -1.088 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.236 2.870 -0.177 1.00 35.32 C ATOM 187 CD1 ILE A 12 -15.566 5.631 -1.619 1.00 12.32 C ATOM 0 H ILE A 12 -11.475 4.366 0.430 1.00 10.41 H new ATOM 0 HA ILE A 12 -13.486 6.282 -0.313 1.00 0.11 H new ATOM 0 HB ILE A 12 -13.114 4.387 -1.661 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -15.369 3.494 -1.837 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -15.747 4.011 -0.206 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.500 2.085 -0.886 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.158 2.868 -0.018 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -13.743 2.689 0.771 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -16.628 5.624 -1.863 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -15.373 6.387 -0.858 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -14.990 5.862 -2.515 1.00 12.32 H new ATOM 199 N GLY A 13 -13.795 4.634 2.483 1.00 42.02 N ATOM 200 CA GLY A 13 -14.541 4.577 3.728 1.00 33.53 C ATOM 201 C GLY A 13 -14.500 5.922 4.457 1.00 10.52 C ATOM 202 O GLY A 13 -15.420 6.259 5.199 1.00 23.01 O ATOM 0 H GLY A 13 -12.960 4.048 2.458 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.576 4.302 3.523 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -14.126 3.800 4.369 1.00 33.53 H new ATOM 206 N TYR A 14 -13.421 6.655 4.217 1.00 14.02 N ATOM 207 CA TYR A 14 -13.248 7.956 4.840 1.00 70.43 C ATOM 208 C TYR A 14 -14.195 8.989 4.225 1.00 14.24 C ATOM 209 O TYR A 14 -14.819 9.769 4.943 1.00 60.31 O ATOM 210 CB TYR A 14 -11.803 8.371 4.553 1.00 14.31 C ATOM 211 CG TYR A 14 -11.567 9.882 4.610 1.00 4.42 C ATOM 212 CD1 TYR A 14 -11.921 10.594 5.738 1.00 41.55 C ATOM 213 CD2 TYR A 14 -11.001 10.533 3.532 1.00 53.34 C ATOM 214 CE1 TYR A 14 -11.699 12.016 5.791 1.00 55.51 C ATOM 215 CE2 TYR A 14 -10.779 11.954 3.585 1.00 41.30 C ATOM 216 CZ TYR A 14 -11.139 12.626 4.713 1.00 42.45 C ATOM 217 OH TYR A 14 -10.929 13.968 4.762 1.00 60.40 O ATOM 0 H TYR A 14 -12.659 6.372 3.600 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.464 7.903 5.907 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -11.146 7.883 5.273 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -11.520 8.006 3.566 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -12.364 10.085 6.581 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -10.725 9.976 2.649 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -11.971 12.585 6.668 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -10.337 12.475 2.749 1.00 41.30 H new ATOM 0 HH TYR A 14 -10.522 14.266 3.922 1.00 60.40 H new ATOM 227 N ALA A 15 -14.272 8.961 2.903 1.00 33.33 N ATOM 228 CA ALA A 15 -15.131 9.886 2.184 1.00 61.23 C ATOM 229 C ALA A 15 -16.594 9.504 2.420 1.00 51.23 C ATOM 230 O ALA A 15 -17.408 10.349 2.789 1.00 13.42 O ATOM 231 CB ALA A 15 -14.760 9.879 0.699 1.00 42.44 C ATOM 0 H ALA A 15 -13.754 8.312 2.311 1.00 33.33 H new ATOM 0 HA ALA A 15 -14.991 10.903 2.550 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -15.405 10.573 0.160 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -13.720 10.184 0.582 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -14.891 8.875 0.296 1.00 42.44 H new ATOM 237 N PHE A 16 -16.884 8.230 2.199 1.00 72.32 N ATOM 238 CA PHE A 16 -18.233 7.727 2.383 1.00 10.04 C ATOM 239 C PHE A 16 -18.638 7.769 3.859 1.00 61.43 C ATOM 240 O PHE A 16 -19.665 8.349 4.208 1.00 11.24 O ATOM 241 CB PHE A 16 -18.237 6.272 1.908 1.00 75.50 C ATOM 242 CG PHE A 16 -19.522 5.856 1.188 1.00 65.01 C ATOM 243 CD1 PHE A 16 -20.731 6.216 1.693 1.00 2.10 C ATOM 244 CD2 PHE A 16 -19.452 5.126 0.043 1.00 14.42 C ATOM 245 CE1 PHE A 16 -21.923 5.831 1.025 1.00 4.54 C ATOM 246 CE2 PHE A 16 -20.645 4.739 -0.625 1.00 32.25 C ATOM 247 CZ PHE A 16 -21.855 5.100 -0.120 1.00 75.03 C ATOM 0 H PHE A 16 -16.206 7.531 1.894 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.938 8.341 1.822 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -17.391 6.117 1.238 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.087 5.619 2.768 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -20.785 6.795 2.603 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -18.491 4.841 -0.358 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.884 6.119 1.426 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -20.591 4.158 -1.534 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.762 4.806 -0.628 1.00 75.03 H new ATOM 257 N GLY A 17 -17.809 7.149 4.685 1.00 31.25 N ATOM 258 CA GLY A 17 -18.068 7.108 6.114 1.00 1.51 C ATOM 259 C GLY A 17 -18.158 8.521 6.695 1.00 71.55 C ATOM 260 O GLY A 17 -18.783 8.730 7.733 1.00 12.31 O ATOM 0 H GLY A 17 -16.957 6.671 4.392 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -18.999 6.573 6.303 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -17.274 6.554 6.616 1.00 1.51 H new ATOM 264 N ALA A 18 -17.525 9.453 5.999 1.00 10.12 N ATOM 265 CA ALA A 18 -17.526 10.840 6.432 1.00 31.33 C ATOM 266 C ALA A 18 -18.946 11.401 6.333 1.00 53.22 C ATOM 267 O ALA A 18 -19.456 11.982 7.289 1.00 31.25 O ATOM 268 CB ALA A 18 -16.524 11.638 5.594 1.00 62.04 C ATOM 0 H ALA A 18 -17.008 9.275 5.138 1.00 10.12 H new ATOM 0 HA ALA A 18 -17.214 10.916 7.474 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -16.525 12.678 5.919 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -15.526 11.218 5.723 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -16.806 11.586 4.542 1.00 62.04 H new ATOM 274 N VAL A 19 -19.544 11.207 5.166 1.00 75.24 N ATOM 275 CA VAL A 19 -20.895 11.685 4.929 1.00 21.44 C ATOM 276 C VAL A 19 -21.882 10.821 5.717 1.00 20.13 C ATOM 277 O VAL A 19 -22.902 11.316 6.194 1.00 40.13 O ATOM 278 CB VAL A 19 -21.186 11.708 3.427 1.00 35.54 C ATOM 279 CG1 VAL A 19 -20.248 12.674 2.702 1.00 33.10 C ATOM 280 CG2 VAL A 19 -21.095 10.301 2.830 1.00 4.32 C ATOM 0 H VAL A 19 -19.117 10.725 4.375 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.006 12.710 5.283 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.206 12.065 3.288 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -20.476 12.671 1.636 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -20.383 13.680 3.100 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -19.215 12.360 2.853 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -21.306 10.345 1.762 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -20.092 9.904 2.986 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -21.822 9.651 3.317 1.00 4.32 H new ATOM 290 N GLU A 20 -21.546 9.545 5.828 1.00 53.44 N ATOM 291 CA GLU A 20 -22.390 8.608 6.549 1.00 24.40 C ATOM 292 C GLU A 20 -22.334 8.890 8.052 1.00 34.13 C ATOM 293 O GLU A 20 -23.312 8.673 8.765 1.00 2.22 O ATOM 294 CB GLU A 20 -21.988 7.163 6.247 1.00 23.33 C ATOM 295 CG GLU A 20 -22.168 6.842 4.762 1.00 70.53 C ATOM 296 CD GLU A 20 -23.608 6.421 4.464 1.00 11.13 C ATOM 297 OE1 GLU A 20 -24.046 5.349 4.906 1.00 71.23 O ATOM 298 OE2 GLU A 20 -24.282 7.255 3.745 1.00 34.11 O ATOM 0 H GLU A 20 -20.700 9.137 5.430 1.00 53.44 H new ATOM 0 HA GLU A 20 -23.418 8.742 6.212 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -20.949 7.004 6.534 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -22.592 6.481 6.846 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.909 7.715 4.163 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -21.484 6.044 4.473 1.00 70.53 H new ATOM 306 N ARG A 21 -21.179 9.371 8.488 1.00 31.12 N ATOM 307 CA ARG A 21 -20.983 9.686 9.893 1.00 13.02 C ATOM 308 C ARG A 21 -22.070 10.647 10.378 1.00 41.42 C ATOM 309 O ARG A 21 -22.563 10.517 11.499 1.00 24.24 O ATOM 310 CB ARG A 21 -19.610 10.320 10.129 1.00 43.11 C ATOM 311 CG ARG A 21 -18.743 9.433 11.026 1.00 43.42 C ATOM 312 CD ARG A 21 -17.277 9.486 10.595 1.00 4.14 C ATOM 313 NE ARG A 21 -16.842 8.155 10.114 1.00 25.42 N ATOM 314 CZ ARG A 21 -16.765 7.056 10.894 1.00 62.14 C ATOM 315 NH1 ARG A 21 -17.092 7.121 12.203 1.00 72.23 N ATOM 316 NH2 ARG A 21 -16.363 5.918 10.360 1.00 31.42 N ATOM 0 H ARG A 21 -20.370 9.550 7.893 1.00 31.12 H new ATOM 0 HA ARG A 21 -21.041 8.753 10.453 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -19.109 10.477 9.174 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -19.732 11.300 10.590 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -18.833 9.759 12.062 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.102 8.405 10.983 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -17.148 10.227 9.806 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.654 9.800 11.433 1.00 4.14 H new ATOM 0 HE ARG A 21 -16.584 8.063 9.131 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -17.400 8.005 12.609 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -17.031 6.286 12.786 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -16.116 5.878 9.371 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -16.299 5.079 10.936 1.00 31.42 H new