USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 13 THR OG1 : rot 19:sc= 0.856 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 162 N THR A 13 2.079 -11.084 1.857 1.00 0.00 N ATOM 163 CA THR A 13 0.755 -11.064 2.461 1.00 0.00 C ATOM 164 C THR A 13 0.434 -9.699 3.061 1.00 0.00 C ATOM 165 O THR A 13 -0.724 -9.277 3.103 1.00 0.00 O ATOM 166 CB THR A 13 0.674 -12.131 3.559 1.00 0.00 C ATOM 167 OG1 THR A 13 1.897 -12.886 3.583 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.500 -13.058 3.316 1.00 0.00 C ATOM 0 HA THR A 13 0.026 -11.273 1.678 1.00 0.00 H new ATOM 0 HB THR A 13 0.530 -11.638 4.520 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.604 -12.378 3.133 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.541 -13.808 4.106 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.425 -12.481 3.315 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.380 -13.552 2.352 1.00 0.00 H new ATOM 176 N ALA A 14 1.472 -9.010 3.503 1.00 0.00 N ATOM 177 CA ALA A 14 1.324 -7.686 4.088 1.00 0.00 C ATOM 178 C ALA A 14 0.938 -6.685 3.010 1.00 0.00 C ATOM 179 O ALA A 14 -0.021 -5.930 3.163 1.00 0.00 O ATOM 180 CB ALA A 14 2.612 -7.265 4.779 1.00 0.00 C ATOM 0 H ALA A 14 2.434 -9.348 3.468 1.00 0.00 H new ATOM 0 HA ALA A 14 0.532 -7.714 4.836 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.485 -6.273 5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.851 -7.977 5.569 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.424 -7.243 4.052 1.00 0.00 H new ATOM 186 N ALA A 15 1.675 -6.707 1.907 1.00 0.00 N ATOM 187 CA ALA A 15 1.371 -5.852 0.771 1.00 0.00 C ATOM 188 C ALA A 15 0.074 -6.298 0.107 1.00 0.00 C ATOM 189 O ALA A 15 -0.649 -5.488 -0.473 1.00 0.00 O ATOM 190 CB ALA A 15 2.513 -5.868 -0.230 1.00 0.00 C ATOM 0 H ALA A 15 2.488 -7.309 1.777 1.00 0.00 H new ATOM 0 HA ALA A 15 1.245 -4.831 1.130 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.267 -5.222 -1.073 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.423 -5.507 0.250 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.670 -6.886 -0.586 1.00 0.00 H new ATOM 196 N ASP A 16 -0.214 -7.590 0.208 1.00 0.00 N ATOM 197 CA ASP A 16 -1.450 -8.151 -0.327 1.00 0.00 C ATOM 198 C ASP A 16 -2.647 -7.541 0.384 1.00 0.00 C ATOM 199 O ASP A 16 -3.642 -7.167 -0.242 1.00 0.00 O ATOM 200 CB ASP A 16 -1.467 -9.672 -0.150 1.00 0.00 C ATOM 201 CG ASP A 16 -1.924 -10.403 -1.394 1.00 0.00 C ATOM 202 OD1 ASP A 16 -2.837 -9.904 -2.087 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.371 -11.483 -1.684 1.00 0.00 O ATOM 0 H ASP A 16 0.395 -8.273 0.658 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.504 -7.919 -1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.467 -10.013 0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.126 -9.929 0.679 1.00 0.00 H new ATOM 208 N ALA A 17 -2.530 -7.434 1.700 1.00 0.00 N ATOM 209 CA ALA A 17 -3.563 -6.825 2.515 1.00 0.00 C ATOM 210 C ALA A 17 -3.654 -5.337 2.219 1.00 0.00 C ATOM 211 O ALA A 17 -4.743 -4.806 2.029 1.00 0.00 O ATOM 212 CB ALA A 17 -3.287 -7.063 3.993 1.00 0.00 C ATOM 0 H ALA A 17 -1.722 -7.765 2.226 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.519 -7.287 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.073 -6.599 4.589 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.266 -8.135 4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.324 -6.626 4.258 1.00 0.00 H new ATOM 218 N LEU A 18 -2.498 -4.681 2.149 1.00 0.00 N ATOM 219 CA LEU A 18 -2.437 -3.242 1.906 1.00 0.00 C ATOM 220 C LEU A 18 -3.074 -2.870 0.571 1.00 0.00 C ATOM 221 O LEU A 18 -3.866 -1.930 0.501 1.00 0.00 O ATOM 222 CB LEU A 18 -0.989 -2.758 1.940 1.00 0.00 C ATOM 223 CG LEU A 18 -0.326 -2.790 3.317 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.973 -2.005 3.298 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.267 -2.245 4.383 1.00 0.00 C ATOM 0 H LEU A 18 -1.587 -5.126 2.258 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.002 -2.752 2.699 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.401 -3.371 1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.955 -1.736 1.561 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.099 -3.827 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.432 -2.038 4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.652 -2.444 2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.768 -0.969 3.027 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.774 -2.277 5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.530 -1.215 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.172 -2.852 4.415 1.00 0.00 H new ATOM 237 N ALA A 19 -2.722 -3.606 -0.482 1.00 0.00 N ATOM 238 CA ALA A 19 -3.273 -3.364 -1.813 1.00 0.00 C ATOM 239 C ALA A 19 -4.796 -3.380 -1.785 1.00 0.00 C ATOM 240 O ALA A 19 -5.449 -2.512 -2.369 1.00 0.00 O ATOM 241 CB ALA A 19 -2.747 -4.399 -2.800 1.00 0.00 C ATOM 0 H ALA A 19 -2.056 -4.377 -0.438 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.952 -2.375 -2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.166 -4.206 -3.787 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.660 -4.336 -2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.038 -5.397 -2.471 1.00 0.00 H new ATOM 247 N ALA A 20 -5.350 -4.369 -1.097 1.00 0.00 N ATOM 248 CA ALA A 20 -6.794 -4.504 -0.962 1.00 0.00 C ATOM 249 C ALA A 20 -7.369 -3.432 -0.039 1.00 0.00 C ATOM 250 O ALA A 20 -8.347 -2.768 -0.383 1.00 0.00 O ATOM 251 CB ALA A 20 -7.143 -5.892 -0.447 1.00 0.00 C ATOM 0 H ALA A 20 -4.816 -5.095 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.240 -4.368 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.225 -5.983 -0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.778 -6.643 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.677 -6.047 0.526 1.00 0.00 H new ATOM 257 N ALA A 21 -6.741 -3.256 1.117 1.00 0.00 N ATOM 258 CA ALA A 21 -7.219 -2.315 2.127 1.00 0.00 C ATOM 259 C ALA A 21 -7.255 -0.888 1.595 1.00 0.00 C ATOM 260 O ALA A 21 -8.206 -0.149 1.854 1.00 0.00 O ATOM 261 CB ALA A 21 -6.350 -2.389 3.377 1.00 0.00 C ATOM 0 H ALA A 21 -5.892 -3.756 1.381 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.239 -2.600 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.720 -1.682 4.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.388 -3.398 3.787 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.320 -2.140 3.120 1.00 0.00 H new ATOM 267 N LYS A 22 -6.229 -0.503 0.844 1.00 0.00 N ATOM 268 CA LYS A 22 -6.159 0.841 0.291 1.00 0.00 C ATOM 269 C LYS A 22 -7.223 1.024 -0.782 1.00 0.00 C ATOM 270 O LYS A 22 -7.884 2.062 -0.851 1.00 0.00 O ATOM 271 CB LYS A 22 -4.765 1.111 -0.286 1.00 0.00 C ATOM 272 CG LYS A 22 -3.870 1.915 0.640 1.00 0.00 C ATOM 273 CD LYS A 22 -3.104 1.013 1.597 1.00 0.00 C ATOM 274 CE LYS A 22 -1.616 1.028 1.303 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.854 1.744 2.358 1.00 0.00 N ATOM 0 H LYS A 22 -5.438 -1.101 0.606 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.344 1.557 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.282 0.159 -0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.869 1.644 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.166 2.501 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.474 2.621 1.209 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.277 1.339 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.481 -0.007 1.519 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.251 0.004 1.222 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.440 1.506 0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.159 1.733 2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.185 2.728 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.001 1.273 3.273 1.00 0.00 H new ATOM 289 N LYS A 23 -7.399 -0.005 -1.602 1.00 0.00 N ATOM 290 CA LYS A 23 -8.406 0.008 -2.654 1.00 0.00 C ATOM 291 C LYS A 23 -9.802 0.103 -2.053 1.00 0.00 C ATOM 292 O LYS A 23 -10.638 0.870 -2.519 1.00 0.00 O ATOM 293 CB LYS A 23 -8.292 -1.258 -3.498 1.00 0.00 C ATOM 294 CG LYS A 23 -8.970 -1.150 -4.849 1.00 0.00 C ATOM 295 CD LYS A 23 -9.416 -2.511 -5.349 1.00 0.00 C ATOM 296 CE LYS A 23 -8.892 -2.780 -6.750 1.00 0.00 C ATOM 297 NZ LYS A 23 -7.940 -3.921 -6.783 1.00 0.00 N ATOM 0 H LYS A 23 -6.852 -0.865 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.237 0.879 -3.287 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.238 -1.491 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.728 -2.092 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.832 -0.487 -4.774 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.284 -0.702 -5.568 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.060 -3.286 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.505 -2.563 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.730 -2.988 -7.416 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.398 -1.886 -7.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.608 -4.068 -7.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.127 -3.713 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.417 -4.781 -6.446 1.00 0.00 H new ATOM 311 N THR A 24 -10.035 -0.676 -1.010 1.00 0.00 N ATOM 312 CA THR A 24 -11.324 -0.705 -0.344 1.00 0.00 C ATOM 313 C THR A 24 -11.620 0.632 0.349 1.00 0.00 C ATOM 314 O THR A 24 -12.757 1.112 0.333 1.00 0.00 O ATOM 315 CB THR A 24 -11.374 -1.889 0.652 1.00 0.00 C ATOM 316 OG1 THR A 24 -12.217 -2.927 0.134 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.864 -1.474 2.032 1.00 0.00 C ATOM 0 H THR A 24 -9.340 -1.302 -0.604 1.00 0.00 H new ATOM 0 HA THR A 24 -12.103 -0.853 -1.091 1.00 0.00 H new ATOM 0 HB THR A 24 -10.353 -2.254 0.766 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.243 -3.674 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.879 -2.343 2.689 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.194 -0.719 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.870 -1.062 1.952 1.00 0.00 H new ATOM 325 N ALA A 25 -10.597 1.233 0.949 1.00 0.00 N ATOM 326 CA ALA A 25 -10.740 2.549 1.559 1.00 0.00 C ATOM 327 C ALA A 25 -11.092 3.594 0.509 1.00 0.00 C ATOM 328 O ALA A 25 -12.023 4.382 0.691 1.00 0.00 O ATOM 329 CB ALA A 25 -9.467 2.941 2.286 1.00 0.00 C ATOM 0 H ALA A 25 -9.663 0.830 1.025 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.553 2.501 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.593 3.926 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.255 2.211 3.067 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.638 2.968 1.579 1.00 0.00 H new ATOM 335 N ALA A 26 -10.341 3.593 -0.588 1.00 0.00 N ATOM 336 CA ALA A 26 -10.586 4.514 -1.692 1.00 0.00 C ATOM 337 C ALA A 26 -11.963 4.281 -2.311 1.00 0.00 C ATOM 338 O ALA A 26 -12.653 5.228 -2.687 1.00 0.00 O ATOM 339 CB ALA A 26 -9.500 4.375 -2.747 1.00 0.00 C ATOM 0 H ALA A 26 -9.554 2.961 -0.736 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.564 5.529 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.696 5.069 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.531 4.602 -2.303 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.494 3.355 -3.130 1.00 0.00 H new ATOM 345 N ASP A 27 -12.351 3.014 -2.408 1.00 0.00 N ATOM 346 CA ASP A 27 -13.652 2.635 -2.957 1.00 0.00 C ATOM 347 C ASP A 27 -14.782 3.247 -2.148 1.00 0.00 C ATOM 348 O ASP A 27 -15.630 3.963 -2.682 1.00 0.00 O ATOM 349 CB ASP A 27 -13.799 1.111 -2.969 1.00 0.00 C ATOM 350 CG ASP A 27 -14.706 0.623 -4.085 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.333 1.461 -4.766 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.792 -0.604 -4.293 1.00 0.00 O ATOM 0 H ASP A 27 -11.778 2.224 -2.111 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.708 3.013 -3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.815 0.655 -3.079 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.198 0.780 -2.010 1.00 0.00 H new ATOM 357 N ALA A 28 -14.769 2.975 -0.851 1.00 0.00 N ATOM 358 CA ALA A 28 -15.798 3.476 0.055 1.00 0.00 C ATOM 359 C ALA A 28 -15.846 5.003 0.055 1.00 0.00 C ATOM 360 O ALA A 28 -16.923 5.601 0.099 1.00 0.00 O ATOM 361 CB ALA A 28 -15.558 2.958 1.464 1.00 0.00 C ATOM 0 H ALA A 28 -14.053 2.407 -0.398 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.762 3.110 -0.300 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.333 3.340 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.587 1.868 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.582 3.294 1.814 1.00 0.00 H new