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 18.812 -2.560 4.757 1.00 72.11 N ATOM 154 CA TYR A 10 19.520 -2.962 3.547 1.00 32.13 C ATOM 155 C TYR A 10 20.341 -1.805 2.987 1.00 24.10 C ATOM 156 O TYR A 10 21.554 -1.919 2.809 1.00 32.13 O ATOM 157 CB TYR A 10 18.529 -3.457 2.492 1.00 41.30 C ATOM 158 CG TYR A 10 17.905 -4.793 2.826 1.00 4.11 C ATOM 159 CD1 TYR A 10 16.952 -4.905 3.831 1.00 4.22 C ATOM 160 CD2 TYR A 10 18.269 -5.944 2.138 1.00 44.52 C ATOM 161 CE1 TYR A 10 16.380 -6.124 4.141 1.00 42.44 C ATOM 162 CE2 TYR A 10 17.701 -7.166 2.439 1.00 25.14 C ATOM 163 CZ TYR A 10 16.758 -7.251 3.442 1.00 74.14 C ATOM 164 OH TYR A 10 16.191 -8.467 3.746 1.00 74.40 O ATOM 0 HA TYR A 10 20.200 -3.774 3.806 1.00 32.13 H new ATOM 0 HB2 TYR A 10 17.738 -2.716 2.372 1.00 41.30 H new ATOM 0 HB3 TYR A 10 19.041 -3.534 1.533 1.00 41.30 H new ATOM 0 HD1 TYR A 10 16.653 -4.024 4.379 1.00 4.22 H new ATOM 0 HD2 TYR A 10 19.009 -5.882 1.354 1.00 44.52 H new ATOM 0 HE1 TYR A 10 15.641 -6.194 4.926 1.00 42.44 H new ATOM 0 HE2 TYR A 10 17.993 -8.050 1.892 1.00 25.14 H new ATOM 0 HH TYR A 10 16.566 -9.158 3.161 1.00 74.40 H new ATOM 174 N ALA A 11 19.671 -0.691 2.711 1.00 22.14 N ATOM 175 CA ALA A 11 20.338 0.488 2.174 1.00 1.41 C ATOM 176 C ALA A 11 21.209 1.157 3.232 1.00 22.45 C ATOM 177 O ALA A 11 22.369 1.483 2.979 1.00 1.12 O ATOM 178 CB ALA A 11 19.313 1.474 1.633 1.00 72.32 C ATOM 0 H ALA A 11 18.667 -0.581 2.851 1.00 22.14 H new ATOM 0 HA ALA A 11 20.985 0.167 1.358 1.00 1.41 H new ATOM 0 HB1 ALA A 11 19.825 2.350 1.235 1.00 72.32 H new ATOM 0 HB2 ALA A 11 18.735 1.000 0.839 1.00 72.32 H new ATOM 0 HB3 ALA A 11 18.643 1.780 2.436 1.00 72.32 H new ATOM 184 N ILE A 12 20.643 1.357 4.418 1.00 52.45 N ATOM 185 CA ILE A 12 21.369 1.986 5.514 1.00 52.42 C ATOM 186 C ILE A 12 22.599 1.171 5.898 1.00 50.22 C ATOM 187 O ILE A 12 23.698 1.709 6.026 1.00 11.33 O ATOM 188 CB ILE A 12 20.474 2.160 6.755 1.00 10.13 C ATOM 189 CG1 ILE A 12 19.132 2.780 6.361 1.00 71.02 C ATOM 190 CG2 ILE A 12 21.175 3.019 7.797 1.00 14.22 C ATOM 191 CD1 ILE A 12 17.963 1.831 6.504 1.00 74.03 C ATOM 0 H ILE A 12 19.684 1.092 4.644 1.00 52.45 H new ATOM 0 HA ILE A 12 21.683 2.969 5.162 1.00 52.42 H new ATOM 0 HB ILE A 12 20.285 1.178 7.189 1.00 10.13 H new ATOM 0 HG12 ILE A 12 18.952 3.660 6.978 1.00 71.02 H new ATOM 0 HG13 ILE A 12 19.188 3.121 5.327 1.00 71.02 H new ATOM 0 HG21 ILE A 12 20.530 3.133 8.668 1.00 14.22 H new ATOM 0 HG22 ILE A 12 22.107 2.540 8.096 1.00 14.22 H new ATOM 0 HG23 ILE A 12 21.391 4.000 7.374 1.00 14.22 H new ATOM 0 HD11 ILE A 12 17.045 2.338 6.207 1.00 74.03 H new ATOM 0 HD12 ILE A 12 18.120 0.962 5.866 1.00 74.03 H new ATOM 0 HD13 ILE A 12 17.881 1.509 7.542 1.00 74.03 H new ATOM 203 N GLY A 13 22.406 -0.132 6.078 1.00 2.03 N ATOM 204 CA GLY A 13 23.509 -1.001 6.444 1.00 61.40 C ATOM 205 C GLY A 13 24.572 -1.075 5.366 1.00 52.35 C ATOM 206 O GLY A 13 25.746 -1.305 5.656 1.00 50.41 O ATOM 0 H GLY A 13 21.506 -0.601 5.977 1.00 2.03 H new ATOM 0 HA2 GLY A 13 23.959 -0.641 7.369 1.00 61.40 H new ATOM 0 HA3 GLY A 13 23.128 -2.003 6.643 1.00 61.40 H new ATOM 210 N TYR A 14 24.160 -0.881 4.118 1.00 41.24 N ATOM 211 CA TYR A 14 25.085 -0.930 2.991 1.00 32.23 C ATOM 212 C TYR A 14 26.243 0.042 3.194 1.00 54.31 C ATOM 213 O TYR A 14 27.410 -0.335 3.093 1.00 14.11 O ATOM 214 CB TYR A 14 24.352 -0.604 1.689 1.00 65.55 C ATOM 215 CG TYR A 14 25.086 -1.067 0.450 1.00 74.32 C ATOM 216 CD1 TYR A 14 26.070 -0.280 -0.134 1.00 2.21 C ATOM 217 CD2 TYR A 14 24.794 -2.293 -0.136 1.00 62.03 C ATOM 218 CE1 TYR A 14 26.742 -0.698 -1.266 1.00 72.51 C ATOM 219 CE2 TYR A 14 25.462 -2.720 -1.268 1.00 32.52 C ATOM 220 CZ TYR A 14 26.434 -1.919 -1.829 1.00 63.51 C ATOM 221 OH TYR A 14 27.102 -2.341 -2.956 1.00 41.21 O ATOM 0 H TYR A 14 23.192 -0.688 3.861 1.00 41.24 H new ATOM 0 HA TYR A 14 25.490 -1.940 2.929 1.00 32.23 H new ATOM 0 HB2 TYR A 14 23.365 -1.067 1.711 1.00 65.55 H new ATOM 0 HB3 TYR A 14 24.197 0.473 1.629 1.00 65.55 H new ATOM 0 HD1 TYR A 14 26.314 0.676 0.305 1.00 2.21 H new ATOM 0 HD2 TYR A 14 24.033 -2.922 0.300 1.00 62.03 H new ATOM 0 HE1 TYR A 14 27.504 -0.073 -1.708 1.00 72.51 H new ATOM 0 HE2 TYR A 14 25.224 -3.676 -1.711 1.00 32.52 H new ATOM 0 HH TYR A 14 26.767 -3.222 -3.224 1.00 41.21 H new ATOM 231 N ALA A 15 25.910 1.297 3.481 1.00 32.40 N ATOM 232 CA ALA A 15 26.920 2.324 3.701 1.00 63.21 C ATOM 233 C ALA A 15 27.651 2.102 5.021 1.00 70.43 C ATOM 234 O ALA A 15 28.875 2.218 5.092 1.00 54.22 O ATOM 235 CB ALA A 15 26.283 3.705 3.674 1.00 1.22 C ATOM 0 H ALA A 15 24.948 1.626 3.566 1.00 32.40 H new ATOM 0 HA ALA A 15 27.651 2.257 2.896 1.00 63.21 H new ATOM 0 HB1 ALA A 15 27.049 4.462 3.840 1.00 1.22 H new ATOM 0 HB2 ALA A 15 25.813 3.870 2.704 1.00 1.22 H new ATOM 0 HB3 ALA A 15 25.529 3.774 4.459 1.00 1.22 H new ATOM 241 N PHE A 16 26.893 1.782 6.065 1.00 63.44 N ATOM 242 CA PHE A 16 27.469 1.545 7.383 1.00 21.32 C ATOM 243 C PHE A 16 28.603 0.526 7.307 1.00 74.03 C ATOM 244 O PHE A 16 29.701 0.764 7.807 1.00 12.14 O ATOM 245 CB PHE A 16 26.392 1.054 8.353 1.00 50.12 C ATOM 246 CG PHE A 16 25.978 2.087 9.361 1.00 12.24 C ATOM 247 CD1 PHE A 16 26.913 2.664 10.205 1.00 11.34 C ATOM 248 CD2 PHE A 16 24.654 2.482 9.465 1.00 74.40 C ATOM 249 CE1 PHE A 16 26.534 3.615 11.135 1.00 61.42 C ATOM 250 CE2 PHE A 16 24.269 3.432 10.392 1.00 20.23 C ATOM 251 CZ PHE A 16 25.211 4.000 11.228 1.00 71.35 C ATOM 0 H PHE A 16 25.879 1.681 6.023 1.00 63.44 H new ATOM 0 HA PHE A 16 27.876 2.488 7.748 1.00 21.32 H new ATOM 0 HB2 PHE A 16 25.516 0.742 7.784 1.00 50.12 H new ATOM 0 HB3 PHE A 16 26.761 0.173 8.878 1.00 50.12 H new ATOM 0 HD1 PHE A 16 27.949 2.368 10.136 1.00 11.34 H new ATOM 0 HD2 PHE A 16 23.914 2.042 8.813 1.00 74.40 H new ATOM 0 HE1 PHE A 16 27.272 4.056 11.788 1.00 61.42 H new ATOM 0 HE2 PHE A 16 23.233 3.730 10.463 1.00 20.23 H new ATOM 0 HZ PHE A 16 24.913 4.743 11.953 1.00 71.35 H new ATOM 261 N GLY A 17 28.327 -0.612 6.676 1.00 54.40 N ATOM 262 CA GLY A 17 29.332 -1.650 6.546 1.00 74.34 C ATOM 263 C GLY A 17 30.590 -1.157 5.860 1.00 41.50 C ATOM 264 O GLY A 17 31.692 -1.607 6.172 1.00 42.51 O ATOM 0 H GLY A 17 27.426 -0.833 6.253 1.00 54.40 H new ATOM 0 HA2 GLY A 17 29.587 -2.031 7.535 1.00 74.34 H new ATOM 0 HA3 GLY A 17 28.917 -2.484 5.981 1.00 74.34 H new ATOM 268 N ALA A 18 30.426 -0.229 4.922 1.00 62.51 N ATOM 269 CA ALA A 18 31.558 0.326 4.191 1.00 62.35 C ATOM 270 C ALA A 18 32.342 1.308 5.055 1.00 73.22 C ATOM 271 O ALA A 18 33.573 1.299 5.062 1.00 32.21 O ATOM 272 CB ALA A 18 31.081 1.006 2.916 1.00 73.21 C ATOM 0 H ALA A 18 29.520 0.154 4.651 1.00 62.51 H new ATOM 0 HA ALA A 18 32.224 -0.495 3.925 1.00 62.35 H new ATOM 0 HB1 ALA A 18 31.937 1.416 2.380 1.00 73.21 H new ATOM 0 HB2 ALA A 18 30.572 0.278 2.284 1.00 73.21 H new ATOM 0 HB3 ALA A 18 30.392 1.812 3.169 1.00 73.21 H new ATOM 278 N VAL A 19 31.620 2.155 5.782 1.00 5.11 N ATOM 279 CA VAL A 19 32.248 3.144 6.650 1.00 24.35 C ATOM 280 C VAL A 19 33.236 2.486 7.608 1.00 42.15 C ATOM 281 O VAL A 19 34.208 3.108 8.035 1.00 63.31 O ATOM 282 CB VAL A 19 31.199 3.921 7.467 1.00 31.42 C ATOM 283 CG1 VAL A 19 31.877 4.852 8.460 1.00 42.31 C ATOM 284 CG2 VAL A 19 30.272 4.696 6.543 1.00 44.21 C ATOM 0 H VAL A 19 30.600 2.176 5.787 1.00 5.11 H new ATOM 0 HA VAL A 19 32.782 3.840 6.002 1.00 24.35 H new ATOM 0 HB VAL A 19 30.599 3.206 8.029 1.00 31.42 H new ATOM 0 HG11 VAL A 19 31.120 5.392 9.028 1.00 42.31 H new ATOM 0 HG12 VAL A 19 32.495 4.268 9.143 1.00 42.31 H new ATOM 0 HG13 VAL A 19 32.503 5.564 7.922 1.00 42.31 H new ATOM 0 HG21 VAL A 19 29.537 5.239 7.137 1.00 44.21 H new ATOM 0 HG22 VAL A 19 30.855 5.403 5.952 1.00 44.21 H new ATOM 0 HG23 VAL A 19 29.759 4.002 5.877 1.00 44.21 H new ATOM 294 N GLU A 20 32.980 1.225 7.939 1.00 31.53 N ATOM 295 CA GLU A 20 33.847 0.483 8.847 1.00 63.32 C ATOM 296 C GLU A 20 35.132 0.054 8.143 1.00 75.32 C ATOM 297 O GLU A 20 36.228 0.206 8.682 1.00 51.03 O ATOM 298 CB GLU A 20 33.118 -0.746 9.394 1.00 2.05 C ATOM 299 CG GLU A 20 31.641 -0.509 9.659 1.00 73.43 C ATOM 300 CD GLU A 20 31.131 -1.286 10.857 1.00 12.43 C ATOM 301 OE1 GLU A 20 31.859 -2.180 11.337 1.00 15.15 O ATOM 302 OE2 GLU A 20 30.005 -0.999 11.315 1.00 72.51 O ATOM 0 H GLU A 20 32.180 0.696 7.592 1.00 31.53 H new ATOM 0 HA GLU A 20 34.109 1.140 9.676 1.00 63.32 H new ATOM 0 HB2 GLU A 20 33.224 -1.567 8.685 1.00 2.05 H new ATOM 0 HB3 GLU A 20 33.599 -1.061 10.320 1.00 2.05 H new ATOM 0 HG2 GLU A 20 31.471 0.555 9.822 1.00 73.43 H new ATOM 0 HG3 GLU A 20 31.067 -0.792 8.776 1.00 73.43 H new ATOM 309 N ARG A 21 34.987 -0.484 6.936 1.00 55.30 N ATOM 310 CA ARG A 21 36.134 -0.937 6.159 1.00 53.45 C ATOM 311 C ARG A 21 37.114 0.208 5.919 1.00 60.12 C ATOM 312 O ARG A 21 38.319 -0.009 5.800 1.00 45.13 O ATOM 313 CB ARG A 21 35.673 -1.516 4.820 1.00 72.30 C ATOM 314 CG ARG A 21 35.540 -3.030 4.825 1.00 33.45 C ATOM 315 CD ARG A 21 36.725 -3.696 4.145 1.00 62.34 C ATOM 316 NE ARG A 21 36.393 -5.029 3.648 1.00 24.00 N ATOM 317 CZ ARG A 21 37.213 -5.759 2.900 1.00 73.52 C ATOM 318 NH1 ARG A 21 38.406 -5.289 2.564 1.00 51.10 N ATOM 319 NH2 ARG A 21 36.839 -6.964 2.486 1.00 1.32 N ATOM 0 H ARG A 21 34.087 -0.617 6.476 1.00 55.30 H new ATOM 0 HA ARG A 21 36.643 -1.715 6.728 1.00 53.45 H new ATOM 0 HB2 ARG A 21 34.711 -1.076 4.555 1.00 72.30 H new ATOM 0 HB3 ARG A 21 36.381 -1.224 4.044 1.00 72.30 H new ATOM 0 HG2 ARG A 21 35.462 -3.386 5.852 1.00 33.45 H new ATOM 0 HG3 ARG A 21 34.619 -3.317 4.317 1.00 33.45 H new ATOM 0 HD2 ARG A 21 37.064 -3.074 3.316 1.00 62.34 H new ATOM 0 HD3 ARG A 21 37.554 -3.768 4.849 1.00 62.34 H new ATOM 0 HE ARG A 21 35.482 -5.420 3.888 1.00 24.00 H new ATOM 0 HH11 ARG A 21 38.697 -4.364 2.880 1.00 51.10 H new ATOM 0 HH12 ARG A 21 39.033 -5.852 1.990 1.00 51.10 H new ATOM 0 HH21 ARG A 21 35.922 -7.329 2.742 1.00 1.32 H new ATOM 0 HH22 ARG A 21 37.469 -7.524 1.912 1.00 1.32 H new ATOM 333 N ALA A 22 36.588 1.426 5.849 1.00 54.25 N ATOM 334 CA ALA A 22 37.416 2.605 5.625 1.00 72.54 C ATOM 335 C ALA A 22 38.432 2.783 6.747 1.00 22.43 C ATOM 336 O ALA A 22 39.619 2.994 6.497 1.00 72.45 O ATOM 337 CB ALA A 22 36.545 3.845 5.497 1.00 53.41 C ATOM 0 H ALA A 22 35.592 1.623 5.944 1.00 54.25 H new ATOM 0 HA ALA A 22 37.964 2.462 4.694 1.00 72.54 H new ATOM 0 HB1 ALA A 22 37.177 4.718 5.330 1.00 53.41 H new ATOM 0 HB2 ALA A 22 35.862 3.725 4.656 1.00 53.41 H new ATOM 0 HB3 ALA A 22 35.971 3.983 6.413 1.00 53.41 H new ATOM 343 N VAL A 23 37.959 2.697 7.987 1.00 42.03 N ATOM 344 CA VAL A 23 38.827 2.848 9.148 1.00 1.44 C ATOM 345 C VAL A 23 39.584 1.558 9.441 1.00 34.41 C ATOM 346 O VAL A 23 40.662 1.578 10.037 1.00 54.12 O ATOM 347 CB VAL A 23 38.025 3.255 10.399 1.00 42.31 C ATOM 348 CG1 VAL A 23 38.944 3.864 11.447 1.00 15.35 C ATOM 349 CG2 VAL A 23 36.912 4.223 10.026 1.00 4.20 C ATOM 0 H VAL A 23 36.979 2.524 8.212 1.00 42.03 H new ATOM 0 HA VAL A 23 39.540 3.637 8.909 1.00 1.44 H new ATOM 0 HB VAL A 23 37.570 2.361 10.825 1.00 42.31 H new ATOM 0 HG11 VAL A 23 38.360 4.145 12.323 1.00 15.35 H new ATOM 0 HG12 VAL A 23 39.702 3.135 11.734 1.00 15.35 H new ATOM 0 HG13 VAL A 23 39.430 4.749 11.035 1.00 15.35 H new ATOM 0 HG21 VAL A 23 36.356 4.500 10.921 1.00 4.20 H new ATOM 0 HG22 VAL A 23 37.343 5.117 9.575 1.00 4.20 H new ATOM 0 HG23 VAL A 23 36.239 3.746 9.314 1.00 4.20 H new ATOM 359 N LEU A 24 39.013 0.435 9.018 1.00 12.12 N ATOM 360 CA LEU A 24 39.634 -0.867 9.234 1.00 35.31 C ATOM 361 C LEU A 24 40.994 -0.942 8.549 1.00 61.53 C ATOM 362 O LEU A 24 41.919 -1.580 9.051 1.00 41.44 O ATOM 363 CB LEU A 24 38.724 -1.981 8.711 1.00 2.41 C ATOM 364 CG LEU A 24 38.638 -3.239 9.576 1.00 42.22 C ATOM 365 CD1 LEU A 24 37.276 -3.335 10.244 1.00 13.04 C ATOM 366 CD2 LEU A 24 38.913 -4.480 8.740 1.00 71.32 C ATOM 0 H LEU A 24 38.121 0.400 8.524 1.00 12.12 H new ATOM 0 HA LEU A 24 39.780 -0.999 10.306 1.00 35.31 H new ATOM 0 HB2 LEU A 24 37.719 -1.576 8.593 1.00 2.41 H new ATOM 0 HB3 LEU A 24 39.070 -2.270 7.719 1.00 2.41 H new ATOM 0 HG LEU A 24 39.398 -3.174 10.355 1.00 42.22 H new ATOM 0 HD11 LEU A 24 37.233 -4.236 10.855 1.00 13.04 H new ATOM 0 HD12 LEU A 24 37.118 -2.461 10.875 1.00 13.04 H new ATOM 0 HD13 LEU A 24 36.499 -3.377 9.481 1.00 13.04 H new ATOM 0 HD21 LEU A 24 38.848 -5.366 9.372 1.00 71.32 H new ATOM 0 HD22 LEU A 24 38.177 -4.550 7.939 1.00 71.32 H new ATOM 0 HD23 LEU A 24 39.912 -4.414 8.309 1.00 71.32 H new