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 18.260 -0.160 6.587 1.00 41.43 N ATOM 154 CA TYR A 10 18.789 -1.364 5.957 1.00 11.32 C ATOM 155 C TYR A 10 19.679 -1.011 4.769 1.00 31.52 C ATOM 156 O TYR A 10 20.860 -1.357 4.740 1.00 13.10 O ATOM 157 CB TYR A 10 17.645 -2.270 5.500 1.00 33.34 C ATOM 158 CG TYR A 10 17.043 -3.095 6.616 1.00 63.01 C ATOM 159 CD1 TYR A 10 16.466 -2.485 7.723 1.00 30.52 C ATOM 160 CD2 TYR A 10 17.053 -4.483 6.563 1.00 21.33 C ATOM 161 CE1 TYR A 10 15.916 -3.235 8.745 1.00 11.22 C ATOM 162 CE2 TYR A 10 16.504 -5.240 7.580 1.00 60.51 C ATOM 163 CZ TYR A 10 15.937 -4.612 8.669 1.00 51.23 C ATOM 164 OH TYR A 10 15.390 -5.363 9.684 1.00 2.41 O ATOM 0 HA TYR A 10 19.392 -1.895 6.694 1.00 11.32 H new ATOM 0 HB2 TYR A 10 16.864 -1.656 5.051 1.00 33.34 H new ATOM 0 HB3 TYR A 10 18.011 -2.939 4.722 1.00 33.34 H new ATOM 0 HD1 TYR A 10 16.447 -1.407 7.786 1.00 30.52 H new ATOM 0 HD2 TYR A 10 17.497 -4.979 5.713 1.00 21.33 H new ATOM 0 HE1 TYR A 10 15.472 -2.745 9.599 1.00 11.22 H new ATOM 0 HE2 TYR A 10 16.519 -6.318 7.522 1.00 60.51 H new ATOM 0 HH TYR A 10 15.486 -6.316 9.475 1.00 2.41 H new ATOM 174 N ALA A 11 19.103 -0.321 3.791 1.00 53.30 N ATOM 175 CA ALA A 11 19.843 0.082 2.601 1.00 33.44 C ATOM 176 C ALA A 11 20.861 1.168 2.930 1.00 51.34 C ATOM 177 O ALA A 11 22.037 1.055 2.583 1.00 21.22 O ATOM 178 CB ALA A 11 18.885 0.562 1.521 1.00 32.03 C ATOM 0 H ALA A 11 18.126 -0.029 3.799 1.00 53.30 H new ATOM 0 HA ALA A 11 20.386 -0.787 2.229 1.00 33.44 H new ATOM 0 HB1 ALA A 11 19.451 0.860 0.638 1.00 32.03 H new ATOM 0 HB2 ALA A 11 18.200 -0.244 1.258 1.00 32.03 H new ATOM 0 HB3 ALA A 11 18.316 1.415 1.892 1.00 32.03 H new ATOM 184 N ILE A 12 20.401 2.221 3.598 1.00 24.42 N ATOM 185 CA ILE A 12 21.273 3.327 3.973 1.00 40.11 C ATOM 186 C ILE A 12 22.489 2.831 4.748 1.00 70.01 C ATOM 187 O ILE A 12 23.627 3.157 4.413 1.00 0.02 O ATOM 188 CB ILE A 12 20.525 4.369 4.825 1.00 1.24 C ATOM 189 CG1 ILE A 12 19.324 4.922 4.056 1.00 13.11 C ATOM 190 CG2 ILE A 12 21.465 5.495 5.231 1.00 70.31 C ATOM 191 CD1 ILE A 12 17.999 4.669 4.741 1.00 1.54 C ATOM 0 H ILE A 12 19.430 2.331 3.890 1.00 24.42 H new ATOM 0 HA ILE A 12 21.603 3.796 3.046 1.00 40.11 H new ATOM 0 HB ILE A 12 20.160 3.882 5.730 1.00 1.24 H new ATOM 0 HG12 ILE A 12 19.454 5.996 3.919 1.00 13.11 H new ATOM 0 HG13 ILE A 12 19.302 4.474 3.063 1.00 13.11 H new ATOM 0 HG21 ILE A 12 20.922 6.224 5.833 1.00 70.31 H new ATOM 0 HG22 ILE A 12 22.291 5.087 5.814 1.00 70.31 H new ATOM 0 HG23 ILE A 12 21.857 5.982 4.338 1.00 70.31 H new ATOM 0 HD11 ILE A 12 17.193 5.088 4.139 1.00 1.54 H new ATOM 0 HD12 ILE A 12 17.847 3.596 4.854 1.00 1.54 H new ATOM 0 HD13 ILE A 12 18.002 5.141 5.724 1.00 1.54 H new ATOM 203 N GLY A 13 22.240 2.038 5.786 1.00 55.12 N ATOM 204 CA GLY A 13 23.324 1.508 6.592 1.00 73.34 C ATOM 205 C GLY A 13 24.244 0.599 5.800 1.00 14.32 C ATOM 206 O GLY A 13 25.443 0.533 6.069 1.00 63.41 O ATOM 0 H GLY A 13 21.307 1.753 6.083 1.00 55.12 H new ATOM 0 HA2 GLY A 13 23.902 2.334 7.006 1.00 73.34 H new ATOM 0 HA3 GLY A 13 22.909 0.955 7.435 1.00 73.34 H new ATOM 210 N TYR A 14 23.681 -0.103 4.823 1.00 22.21 N ATOM 211 CA TYR A 14 24.458 -1.016 3.993 1.00 43.42 C ATOM 212 C TYR A 14 25.633 -0.293 3.342 1.00 45.34 C ATOM 213 O TYR A 14 26.778 -0.733 3.438 1.00 24.34 O ATOM 214 CB TYR A 14 23.570 -1.641 2.916 1.00 12.11 C ATOM 215 CG TYR A 14 24.158 -2.887 2.294 1.00 43.12 C ATOM 216 CD1 TYR A 14 25.067 -2.801 1.246 1.00 74.03 C ATOM 217 CD2 TYR A 14 23.806 -4.150 2.753 1.00 13.10 C ATOM 218 CE1 TYR A 14 25.606 -3.937 0.673 1.00 5.35 C ATOM 219 CE2 TYR A 14 24.342 -5.291 2.188 1.00 54.21 C ATOM 220 CZ TYR A 14 25.241 -5.179 1.148 1.00 23.14 C ATOM 221 OH TYR A 14 25.776 -6.313 0.582 1.00 63.22 O ATOM 0 H TYR A 14 22.690 -0.057 4.586 1.00 22.21 H new ATOM 0 HA TYR A 14 24.850 -1.805 4.634 1.00 43.42 H new ATOM 0 HB2 TYR A 14 22.602 -1.885 3.352 1.00 12.11 H new ATOM 0 HB3 TYR A 14 23.390 -0.904 2.133 1.00 12.11 H new ATOM 0 HD1 TYR A 14 25.357 -1.830 0.873 1.00 74.03 H new ATOM 0 HD2 TYR A 14 23.101 -4.242 3.566 1.00 13.10 H new ATOM 0 HE1 TYR A 14 26.309 -3.853 -0.142 1.00 5.35 H new ATOM 0 HE2 TYR A 14 24.059 -6.265 2.559 1.00 54.21 H new ATOM 0 HH TYR A 14 25.416 -7.105 1.033 1.00 63.22 H new ATOM 231 N ALA A 15 25.340 0.821 2.678 1.00 4.03 N ATOM 232 CA ALA A 15 26.371 1.608 2.013 1.00 65.30 C ATOM 233 C ALA A 15 27.305 2.259 3.028 1.00 41.25 C ATOM 234 O ALA A 15 28.513 2.347 2.808 1.00 63.24 O ATOM 235 CB ALA A 15 25.736 2.665 1.122 1.00 2.14 C ATOM 0 H ALA A 15 24.397 1.198 2.587 1.00 4.03 H new ATOM 0 HA ALA A 15 26.964 0.935 1.393 1.00 65.30 H new ATOM 0 HB1 ALA A 15 26.518 3.245 0.632 1.00 2.14 H new ATOM 0 HB2 ALA A 15 25.117 2.180 0.367 1.00 2.14 H new ATOM 0 HB3 ALA A 15 25.118 3.328 1.728 1.00 2.14 H new ATOM 241 N PHE A 16 26.738 2.716 4.139 1.00 35.30 N ATOM 242 CA PHE A 16 27.519 3.361 5.187 1.00 4.22 C ATOM 243 C PHE A 16 28.564 2.404 5.754 1.00 12.12 C ATOM 244 O PHE A 16 29.729 2.764 5.916 1.00 40.23 O ATOM 245 CB PHE A 16 26.601 3.854 6.308 1.00 62.05 C ATOM 246 CG PHE A 16 26.340 5.332 6.262 1.00 40.41 C ATOM 247 CD1 PHE A 16 27.366 6.238 6.481 1.00 33.45 C ATOM 248 CD2 PHE A 16 25.069 5.817 6.000 1.00 74.10 C ATOM 249 CE1 PHE A 16 27.129 7.599 6.440 1.00 71.22 C ATOM 250 CE2 PHE A 16 24.826 7.177 5.957 1.00 71.23 C ATOM 251 CZ PHE A 16 25.857 8.069 6.178 1.00 30.21 C ATOM 0 H PHE A 16 25.739 2.651 4.337 1.00 35.30 H new ATOM 0 HA PHE A 16 28.034 4.215 4.747 1.00 4.22 H new ATOM 0 HB2 PHE A 16 25.651 3.323 6.249 1.00 62.05 H new ATOM 0 HB3 PHE A 16 27.047 3.602 7.270 1.00 62.05 H new ATOM 0 HD1 PHE A 16 28.363 5.876 6.686 1.00 33.45 H new ATOM 0 HD2 PHE A 16 24.259 5.124 5.827 1.00 74.10 H new ATOM 0 HE1 PHE A 16 27.937 8.294 6.613 1.00 71.22 H new ATOM 0 HE2 PHE A 16 23.831 7.542 5.751 1.00 71.23 H new ATOM 0 HZ PHE A 16 25.669 9.132 6.146 1.00 30.21 H new ATOM 261 N GLY A 17 28.136 1.182 6.055 1.00 22.43 N ATOM 262 CA GLY A 17 29.045 0.191 6.602 1.00 45.33 C ATOM 263 C GLY A 17 30.227 -0.076 5.690 1.00 32.54 C ATOM 264 O GLY A 17 31.324 -0.378 6.158 1.00 4.52 O ATOM 0 H GLY A 17 27.176 0.860 5.930 1.00 22.43 H new ATOM 0 HA2 GLY A 17 29.408 0.531 7.572 1.00 45.33 H new ATOM 0 HA3 GLY A 17 28.504 -0.740 6.772 1.00 45.33 H new ATOM 268 N ALA A 18 30.002 0.032 4.385 1.00 34.31 N ATOM 269 CA ALA A 18 31.056 -0.201 3.406 1.00 2.31 C ATOM 270 C ALA A 18 32.028 0.973 3.358 1.00 45.15 C ATOM 271 O ALA A 18 33.243 0.784 3.298 1.00 64.13 O ATOM 272 CB ALA A 18 30.455 -0.447 2.031 1.00 75.44 C ATOM 0 H ALA A 18 29.099 0.280 3.981 1.00 34.31 H new ATOM 0 HA ALA A 18 31.612 -1.088 3.711 1.00 2.31 H new ATOM 0 HB1 ALA A 18 31.254 -0.619 1.310 1.00 75.44 H new ATOM 0 HB2 ALA A 18 29.806 -1.322 2.069 1.00 75.44 H new ATOM 0 HB3 ALA A 18 29.874 0.424 1.727 1.00 75.44 H new ATOM 278 N VAL A 19 31.486 2.186 3.383 1.00 51.41 N ATOM 279 CA VAL A 19 32.306 3.391 3.342 1.00 13.41 C ATOM 280 C VAL A 19 33.368 3.371 4.436 1.00 72.23 C ATOM 281 O VAL A 19 34.460 3.910 4.263 1.00 64.41 O ATOM 282 CB VAL A 19 31.447 4.660 3.500 1.00 52.22 C ATOM 283 CG1 VAL A 19 32.330 5.896 3.587 1.00 31.40 C ATOM 284 CG2 VAL A 19 30.459 4.781 2.349 1.00 22.10 C ATOM 0 H VAL A 19 30.482 2.361 3.431 1.00 51.41 H new ATOM 0 HA VAL A 19 32.793 3.409 2.367 1.00 13.41 H new ATOM 0 HB VAL A 19 30.881 4.581 4.428 1.00 52.22 H new ATOM 0 HG11 VAL A 19 31.705 6.782 3.698 1.00 31.40 H new ATOM 0 HG12 VAL A 19 32.994 5.809 4.447 1.00 31.40 H new ATOM 0 HG13 VAL A 19 32.925 5.983 2.678 1.00 31.40 H new ATOM 0 HG21 VAL A 19 29.860 5.683 2.477 1.00 22.10 H new ATOM 0 HG22 VAL A 19 31.004 4.837 1.406 1.00 22.10 H new ATOM 0 HG23 VAL A 19 29.804 3.910 2.338 1.00 22.10 H new ATOM 294 N GLU A 20 33.038 2.745 5.561 1.00 25.32 N ATOM 295 CA GLU A 20 33.965 2.654 6.684 1.00 41.55 C ATOM 296 C GLU A 20 35.054 1.621 6.408 1.00 0.53 C ATOM 297 O GLU A 20 36.234 1.866 6.660 1.00 41.03 O ATOM 298 CB GLU A 20 33.214 2.290 7.966 1.00 52.42 C ATOM 299 CG GLU A 20 31.839 2.929 8.068 1.00 73.43 C ATOM 300 CD GLU A 20 31.474 3.304 9.491 1.00 74.41 C ATOM 301 OE1 GLU A 20 31.249 2.385 10.307 1.00 72.14 O ATOM 302 OE2 GLU A 20 31.412 4.515 9.789 1.00 64.41 O ATOM 0 H GLU A 20 32.137 2.294 5.719 1.00 25.32 H new ATOM 0 HA GLU A 20 34.437 3.628 6.813 1.00 41.55 H new ATOM 0 HB2 GLU A 20 33.107 1.207 8.019 1.00 52.42 H new ATOM 0 HB3 GLU A 20 33.811 2.594 8.826 1.00 52.42 H new ATOM 0 HG2 GLU A 20 31.810 3.821 7.442 1.00 73.43 H new ATOM 0 HG3 GLU A 20 31.092 2.239 7.675 1.00 73.43 H new ATOM 309 N ARG A 21 34.649 0.466 5.891 1.00 55.42 N ATOM 310 CA ARG A 21 35.588 -0.605 5.583 1.00 44.30 C ATOM 311 C ARG A 21 36.654 -0.128 4.600 1.00 14.51 C ATOM 312 O ARG A 21 37.783 -0.617 4.608 1.00 52.44 O ATOM 313 CB ARG A 21 34.848 -1.811 5.003 1.00 53.01 C ATOM 314 CG ARG A 21 34.632 -2.933 6.005 1.00 13.24 C ATOM 315 CD ARG A 21 35.855 -3.830 6.110 1.00 42.13 C ATOM 316 NE ARG A 21 35.506 -5.186 6.523 1.00 32.25 N ATOM 317 CZ ARG A 21 36.386 -6.177 6.612 1.00 31.20 C ATOM 318 NH1 ARG A 21 37.661 -5.964 6.318 1.00 60.23 N ATOM 319 NH2 ARG A 21 35.991 -7.384 6.996 1.00 21.42 N ATOM 0 H ARG A 21 33.676 0.248 5.677 1.00 55.42 H new ATOM 0 HA ARG A 21 36.079 -0.901 6.510 1.00 44.30 H new ATOM 0 HB2 ARG A 21 33.880 -1.484 4.622 1.00 53.01 H new ATOM 0 HB3 ARG A 21 35.411 -2.198 4.153 1.00 53.01 H new ATOM 0 HG2 ARG A 21 34.405 -2.510 6.983 1.00 13.24 H new ATOM 0 HG3 ARG A 21 33.768 -3.527 5.707 1.00 13.24 H new ATOM 0 HD2 ARG A 21 36.363 -3.864 5.146 1.00 42.13 H new ATOM 0 HD3 ARG A 21 36.557 -3.403 6.826 1.00 42.13 H new ATOM 0 HE ARG A 21 34.533 -5.383 6.756 1.00 32.25 H new ATOM 0 HH11 ARG A 21 37.968 -5.037 6.023 1.00 60.23 H new ATOM 0 HH12 ARG A 21 38.335 -6.727 6.387 1.00 60.23 H new ATOM 0 HH21 ARG A 21 35.011 -7.552 7.223 1.00 21.42 H new ATOM 0 HH22 ARG A 21 36.667 -8.144 7.064 1.00 21.42 H new ATOM 333 N ALA A 22 36.285 0.830 3.755 1.00 23.11 N ATOM 334 CA ALA A 22 37.209 1.374 2.768 1.00 60.05 C ATOM 335 C ALA A 22 38.431 1.991 3.440 1.00 71.41 C ATOM 336 O ALA A 22 39.568 1.709 3.062 1.00 23.54 O ATOM 337 CB ALA A 22 36.505 2.406 1.899 1.00 62.12 C ATOM 0 H ALA A 22 35.353 1.245 3.735 1.00 23.11 H new ATOM 0 HA ALA A 22 37.550 0.554 2.136 1.00 60.05 H new ATOM 0 HB1 ALA A 22 37.207 2.804 1.166 1.00 62.12 H new ATOM 0 HB2 ALA A 22 35.668 1.936 1.382 1.00 62.12 H new ATOM 0 HB3 ALA A 22 36.135 3.218 2.525 1.00 62.12 H new ATOM 343 N VAL A 23 38.189 2.835 4.438 1.00 73.51 N ATOM 344 CA VAL A 23 39.270 3.491 5.163 1.00 13.13 C ATOM 345 C VAL A 23 39.858 2.569 6.225 1.00 1.24 C ATOM 346 O VAL A 23 41.022 2.705 6.606 1.00 71.14 O ATOM 347 CB VAL A 23 38.786 4.789 5.837 1.00 44.33 C ATOM 348 CG1 VAL A 23 39.966 5.690 6.168 1.00 2.31 C ATOM 349 CG2 VAL A 23 37.787 5.511 4.945 1.00 5.42 C ATOM 0 H VAL A 23 37.254 3.080 4.763 1.00 73.51 H new ATOM 0 HA VAL A 23 40.040 3.735 4.431 1.00 13.13 H new ATOM 0 HB VAL A 23 38.285 4.530 6.769 1.00 44.33 H new ATOM 0 HG11 VAL A 23 39.605 6.602 6.643 1.00 2.31 H new ATOM 0 HG12 VAL A 23 40.642 5.170 6.847 1.00 2.31 H new ATOM 0 HG13 VAL A 23 40.498 5.945 5.251 1.00 2.31 H new ATOM 0 HG21 VAL A 23 37.455 6.426 5.436 1.00 5.42 H new ATOM 0 HG22 VAL A 23 38.261 5.760 3.996 1.00 5.42 H new ATOM 0 HG23 VAL A 23 36.928 4.865 4.763 1.00 5.42 H new ATOM 359 N LEU A 24 39.047 1.631 6.701 1.00 22.31 N ATOM 360 CA LEU A 24 39.487 0.684 7.720 1.00 1.13 C ATOM 361 C LEU A 24 40.700 -0.107 7.241 1.00 21.03 C ATOM 362 O LEU A 24 41.593 -0.428 8.024 1.00 20.51 O ATOM 363 CB LEU A 24 38.350 -0.273 8.081 1.00 54.05 C ATOM 364 CG LEU A 24 38.227 -0.643 9.559 1.00 14.11 C ATOM 365 CD1 LEU A 24 36.852 -0.269 10.090 1.00 14.34 C ATOM 366 CD2 LEU A 24 38.493 -2.128 9.761 1.00 14.43 C ATOM 0 H LEU A 24 38.081 1.506 6.398 1.00 22.31 H new ATOM 0 HA LEU A 24 39.772 1.250 8.607 1.00 1.13 H new ATOM 0 HB2 LEU A 24 37.410 0.175 7.760 1.00 54.05 H new ATOM 0 HB3 LEU A 24 38.478 -1.191 7.507 1.00 54.05 H new ATOM 0 HG LEU A 24 38.975 -0.081 10.118 1.00 14.11 H new ATOM 0 HD11 LEU A 24 36.783 -0.540 11.144 1.00 14.34 H new ATOM 0 HD12 LEU A 24 36.699 0.805 9.981 1.00 14.34 H new ATOM 0 HD13 LEU A 24 36.087 -0.803 9.527 1.00 14.34 H new ATOM 0 HD21 LEU A 24 38.401 -2.373 10.819 1.00 14.43 H new ATOM 0 HD22 LEU A 24 37.769 -2.708 9.190 1.00 14.43 H new ATOM 0 HD23 LEU A 24 39.500 -2.367 9.419 1.00 14.43 H new