USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 67 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 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= 0.115 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.485 -4.390 1.514 1.00 0.00 N ATOM 258 CA ALA A 21 -5.540 -4.288 2.514 1.00 0.00 C ATOM 259 C ALA A 21 -6.285 -2.959 2.413 1.00 0.00 C ATOM 260 O ALA A 21 -7.517 -2.926 2.442 1.00 0.00 O ATOM 261 CB ALA A 21 -4.960 -4.461 3.909 1.00 0.00 C ATOM 0 HA ALA A 21 -6.258 -5.086 2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.758 -4.383 4.647 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.488 -5.440 3.988 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.218 -3.684 4.093 1.00 0.00 H new ATOM 267 N LYS A 22 -5.539 -1.866 2.279 1.00 0.00 N ATOM 268 CA LYS A 22 -6.143 -0.538 2.206 1.00 0.00 C ATOM 269 C LYS A 22 -6.969 -0.386 0.930 1.00 0.00 C ATOM 270 O LYS A 22 -7.888 0.431 0.869 1.00 0.00 O ATOM 271 CB LYS A 22 -5.073 0.558 2.297 1.00 0.00 C ATOM 272 CG LYS A 22 -4.117 0.593 1.119 1.00 0.00 C ATOM 273 CD LYS A 22 -3.684 2.010 0.793 1.00 0.00 C ATOM 274 CE LYS A 22 -2.597 2.495 1.739 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.779 3.921 2.108 1.00 0.00 N ATOM 0 H LYS A 22 -4.521 -1.872 2.219 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.813 -0.426 3.059 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.567 1.526 2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.499 0.415 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.240 -0.014 1.344 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.597 0.149 0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.319 2.053 -0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.544 2.677 0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.602 1.883 2.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.622 2.363 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.018 4.212 2.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.749 4.508 1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.698 4.043 2.579 1.00 0.00 H new ATOM 289 N LYS A 23 -6.647 -1.187 -0.082 1.00 0.00 N ATOM 290 CA LYS A 23 -7.414 -1.194 -1.318 1.00 0.00 C ATOM 291 C LYS A 23 -8.793 -1.784 -1.064 1.00 0.00 C ATOM 292 O LYS A 23 -9.810 -1.196 -1.427 1.00 0.00 O ATOM 293 CB LYS A 23 -6.690 -2.006 -2.396 1.00 0.00 C ATOM 294 CG LYS A 23 -7.115 -1.657 -3.814 1.00 0.00 C ATOM 295 CD LYS A 23 -8.174 -2.616 -4.344 1.00 0.00 C ATOM 296 CE LYS A 23 -7.571 -3.956 -4.735 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.147 -4.483 -6.000 1.00 0.00 N ATOM 0 H LYS A 23 -5.861 -1.837 -0.068 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.519 -0.168 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.616 -1.846 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.872 -3.067 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.504 -0.639 -3.836 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.244 -1.680 -4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.940 -2.769 -3.584 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.667 -2.172 -5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.492 -3.848 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.739 -4.676 -3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.707 -5.397 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.173 -4.611 -5.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.965 -3.810 -6.771 1.00 0.00 H new ATOM 311 N THR A 24 -8.808 -2.948 -0.430 1.00 0.00 N ATOM 312 CA THR A 24 -10.045 -3.636 -0.089 1.00 0.00 C ATOM 313 C THR A 24 -10.920 -2.785 0.831 1.00 0.00 C ATOM 314 O THR A 24 -12.147 -2.796 0.720 1.00 0.00 O ATOM 315 CB THR A 24 -9.742 -4.983 0.589 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.409 -5.397 0.261 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.733 -6.051 0.152 1.00 0.00 C ATOM 0 H THR A 24 -7.964 -3.441 -0.138 1.00 0.00 H new ATOM 0 HA THR A 24 -10.589 -3.812 -1.017 1.00 0.00 H new ATOM 0 HB THR A 24 -9.833 -4.853 1.667 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.217 -6.254 0.695 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.495 -6.993 0.647 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.743 -5.743 0.424 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.672 -6.183 -0.928 1.00 0.00 H new ATOM 325 N ALA A 25 -10.283 -2.041 1.729 1.00 0.00 N ATOM 326 CA ALA A 25 -11.000 -1.145 2.622 1.00 0.00 C ATOM 327 C ALA A 25 -11.773 -0.096 1.826 1.00 0.00 C ATOM 328 O ALA A 25 -12.975 0.078 2.018 1.00 0.00 O ATOM 329 CB ALA A 25 -10.035 -0.479 3.589 1.00 0.00 C ATOM 0 H ALA A 25 -9.271 -2.042 1.856 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.716 -1.731 3.197 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.586 0.189 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.529 -1.242 4.182 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.296 0.094 3.029 1.00 0.00 H new ATOM 335 N ALA A 26 -11.079 0.577 0.911 1.00 0.00 N ATOM 336 CA ALA A 26 -11.697 1.607 0.084 1.00 0.00 C ATOM 337 C ALA A 26 -12.737 1.002 -0.848 1.00 0.00 C ATOM 338 O ALA A 26 -13.803 1.578 -1.066 1.00 0.00 O ATOM 339 CB ALA A 26 -10.637 2.350 -0.716 1.00 0.00 C ATOM 0 H ALA A 26 -10.088 0.426 0.725 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.200 2.316 0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.113 3.116 -1.328 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.929 2.820 -0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.108 1.647 -1.360 1.00 0.00 H new ATOM 345 N ASP A 27 -12.416 -0.169 -1.390 1.00 0.00 N ATOM 346 CA ASP A 27 -13.325 -0.891 -2.277 1.00 0.00 C ATOM 347 C ASP A 27 -14.653 -1.166 -1.579 1.00 0.00 C ATOM 348 O ASP A 27 -15.729 -0.940 -2.143 1.00 0.00 O ATOM 349 CB ASP A 27 -12.688 -2.209 -2.728 1.00 0.00 C ATOM 350 CG ASP A 27 -13.479 -2.899 -3.821 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.726 -2.271 -4.870 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.845 -4.081 -3.640 1.00 0.00 O ATOM 0 H ASP A 27 -11.527 -0.642 -1.229 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.515 -0.270 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.676 -2.015 -3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.601 -2.877 -1.871 1.00 0.00 H new ATOM 357 N ALA A 28 -14.569 -1.630 -0.340 1.00 0.00 N ATOM 358 CA ALA A 28 -15.753 -1.914 0.458 1.00 0.00 C ATOM 359 C ALA A 28 -16.461 -0.621 0.854 1.00 0.00 C ATOM 360 O ALA A 28 -17.690 -0.560 0.881 1.00 0.00 O ATOM 361 CB ALA A 28 -15.374 -2.711 1.697 1.00 0.00 C ATOM 0 H ALA A 28 -13.687 -1.819 0.137 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.440 -2.508 -0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.268 -2.917 2.285 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.912 -3.652 1.397 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.669 -2.136 2.298 1.00 0.00 H new ATOM 367 N ALA A 29 -15.681 0.411 1.157 1.00 0.00 N ATOM 368 CA ALA A 29 -16.232 1.707 1.546 1.00 0.00 C ATOM 369 C ALA A 29 -17.046 2.324 0.413 1.00 0.00 C ATOM 370 O ALA A 29 -18.115 2.889 0.643 1.00 0.00 O ATOM 371 CB ALA A 29 -15.121 2.656 1.977 1.00 0.00 C ATOM 0 H ALA A 29 -14.662 0.376 1.141 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.899 1.543 2.392 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.552 3.615 2.263 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.588 2.230 2.827 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.426 2.802 1.150 1.00 0.00 H new ATOM 377 N ALA A 30 -16.538 2.214 -0.808 1.00 0.00 N ATOM 378 CA ALA A 30 -17.229 2.744 -1.975 1.00 0.00 C ATOM 379 C ALA A 30 -18.523 1.978 -2.235 1.00 0.00 C ATOM 380 O ALA A 30 -19.545 2.565 -2.595 1.00 0.00 O ATOM 381 CB ALA A 30 -16.321 2.682 -3.193 1.00 0.00 C ATOM 0 H ALA A 30 -15.648 1.761 -1.015 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.486 3.785 -1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.848 3.081 -4.060 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.425 3.274 -3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.039 1.647 -3.384 1.00 0.00 H new