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 75:sc= 0.421 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.629 -5.098 1.814 1.00 0.00 N ATOM 258 CA ALA A 21 -5.655 -4.869 2.829 1.00 0.00 C ATOM 259 C ALA A 21 -6.299 -3.500 2.642 1.00 0.00 C ATOM 260 O ALA A 21 -7.477 -3.299 2.955 1.00 0.00 O ATOM 261 CB ALA A 21 -5.053 -4.987 4.221 1.00 0.00 C ATOM 0 HA ALA A 21 -6.428 -5.629 2.717 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.828 -4.814 4.968 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.637 -5.986 4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.263 -4.246 4.340 1.00 0.00 H new ATOM 267 N LYS A 22 -5.514 -2.556 2.138 1.00 0.00 N ATOM 268 CA LYS A 22 -6.005 -1.219 1.834 1.00 0.00 C ATOM 269 C LYS A 22 -7.045 -1.274 0.723 1.00 0.00 C ATOM 270 O LYS A 22 -8.045 -0.558 0.761 1.00 0.00 O ATOM 271 CB LYS A 22 -4.849 -0.308 1.411 1.00 0.00 C ATOM 272 CG LYS A 22 -4.791 1.006 2.170 1.00 0.00 C ATOM 273 CD LYS A 22 -3.688 1.900 1.632 1.00 0.00 C ATOM 274 CE LYS A 22 -2.406 1.745 2.431 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.095 2.963 3.222 1.00 0.00 N ATOM 0 H LYS A 22 -4.525 -2.695 1.930 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.467 -0.813 2.734 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.909 -0.841 1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.937 -0.097 0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.750 1.518 2.090 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.621 0.811 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.498 1.656 0.587 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.014 2.940 1.663 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.497 0.890 3.101 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.579 1.532 1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.213 2.816 3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.983 3.774 2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.872 3.153 3.887 1.00 0.00 H new ATOM 289 N LYS A 23 -6.806 -2.143 -0.250 1.00 0.00 N ATOM 290 CA LYS A 23 -7.702 -2.300 -1.387 1.00 0.00 C ATOM 291 C LYS A 23 -9.110 -2.669 -0.928 1.00 0.00 C ATOM 292 O LYS A 23 -10.092 -2.107 -1.404 1.00 0.00 O ATOM 293 CB LYS A 23 -7.159 -3.372 -2.331 1.00 0.00 C ATOM 294 CG LYS A 23 -7.946 -3.512 -3.622 1.00 0.00 C ATOM 295 CD LYS A 23 -8.677 -4.844 -3.689 1.00 0.00 C ATOM 296 CE LYS A 23 -9.494 -4.964 -4.964 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.688 -5.494 -6.095 1.00 0.00 N ATOM 0 H LYS A 23 -5.991 -2.755 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.757 -1.348 -1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.122 -3.138 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.157 -4.331 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.665 -2.697 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.270 -3.424 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.956 -5.660 -3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.333 -4.945 -2.824 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.346 -5.620 -4.788 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.894 -3.986 -5.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.284 -5.560 -6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.889 -4.855 -6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.327 -6.438 -5.851 1.00 0.00 H new ATOM 311 N THR A 24 -9.202 -3.604 0.015 1.00 0.00 N ATOM 312 CA THR A 24 -10.491 -4.040 0.535 1.00 0.00 C ATOM 313 C THR A 24 -11.202 -2.901 1.262 1.00 0.00 C ATOM 314 O THR A 24 -12.426 -2.765 1.186 1.00 0.00 O ATOM 315 CB THR A 24 -10.324 -5.240 1.487 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.940 -5.621 1.542 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.165 -6.420 1.018 1.00 0.00 C ATOM 0 H THR A 24 -8.398 -4.073 0.433 1.00 0.00 H new ATOM 0 HA THR A 24 -11.100 -4.347 -0.315 1.00 0.00 H new ATOM 0 HB THR A 24 -10.663 -4.948 2.481 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.442 -4.970 2.079 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.033 -7.257 1.704 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.216 -6.132 0.996 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.849 -6.717 0.018 1.00 0.00 H new ATOM 325 N ALA A 25 -10.428 -2.075 1.951 1.00 0.00 N ATOM 326 CA ALA A 25 -10.980 -0.936 2.673 1.00 0.00 C ATOM 327 C ALA A 25 -11.449 0.139 1.698 1.00 0.00 C ATOM 328 O ALA A 25 -12.532 0.702 1.854 1.00 0.00 O ATOM 329 CB ALA A 25 -9.950 -0.368 3.638 1.00 0.00 C ATOM 0 H ALA A 25 -9.415 -2.172 2.026 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.841 -1.277 3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.379 0.482 4.169 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.661 -1.136 4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.071 -0.042 3.082 1.00 0.00 H new ATOM 335 N ALA A 26 -10.636 0.403 0.683 1.00 0.00 N ATOM 336 CA ALA A 26 -10.968 1.391 -0.337 1.00 0.00 C ATOM 337 C ALA A 26 -12.180 0.948 -1.149 1.00 0.00 C ATOM 338 O ALA A 26 -13.002 1.768 -1.562 1.00 0.00 O ATOM 339 CB ALA A 26 -9.775 1.622 -1.250 1.00 0.00 C ATOM 0 H ALA A 26 -9.736 -0.056 0.543 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.218 2.328 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.034 2.361 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.932 1.985 -0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.502 0.685 -1.736 1.00 0.00 H new ATOM 345 N ASP A 27 -12.280 -0.357 -1.373 1.00 0.00 N ATOM 346 CA ASP A 27 -13.414 -0.936 -2.086 1.00 0.00 C ATOM 347 C ASP A 27 -14.699 -0.742 -1.292 1.00 0.00 C ATOM 348 O ASP A 27 -15.752 -0.424 -1.852 1.00 0.00 O ATOM 349 CB ASP A 27 -13.177 -2.424 -2.338 1.00 0.00 C ATOM 350 CG ASP A 27 -14.194 -3.019 -3.287 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.065 -2.803 -4.509 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.121 -3.714 -2.814 1.00 0.00 O ATOM 0 H ASP A 27 -11.585 -1.039 -1.069 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.514 -0.426 -3.044 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.177 -2.565 -2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.212 -2.960 -1.390 1.00 0.00 H new ATOM 357 N ALA A 28 -14.604 -0.925 0.019 1.00 0.00 N ATOM 358 CA ALA A 28 -15.738 -0.710 0.907 1.00 0.00 C ATOM 359 C ALA A 28 -16.105 0.768 0.958 1.00 0.00 C ATOM 360 O ALA A 28 -17.283 1.126 0.951 1.00 0.00 O ATOM 361 CB ALA A 28 -15.430 -1.235 2.301 1.00 0.00 C ATOM 0 H ALA A 28 -13.750 -1.223 0.491 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.593 -1.261 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.288 -1.066 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.219 -2.303 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.562 -0.713 2.703 1.00 0.00 H new ATOM 367 N ALA A 29 -15.086 1.623 0.984 1.00 0.00 N ATOM 368 CA ALA A 29 -15.284 3.068 1.001 1.00 0.00 C ATOM 369 C ALA A 29 -15.918 3.548 -0.301 1.00 0.00 C ATOM 370 O ALA A 29 -16.596 4.570 -0.327 1.00 0.00 O ATOM 371 CB ALA A 29 -13.960 3.782 1.239 1.00 0.00 C ATOM 0 H ALA A 29 -14.107 1.336 0.994 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.964 3.307 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.124 4.859 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.545 3.469 2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.262 3.529 0.441 1.00 0.00 H new ATOM 377 N ALA A 30 -15.691 2.804 -1.379 1.00 0.00 N ATOM 378 CA ALA A 30 -16.294 3.122 -2.666 1.00 0.00 C ATOM 379 C ALA A 30 -17.799 2.898 -2.616 1.00 0.00 C ATOM 380 O ALA A 30 -18.573 3.654 -3.203 1.00 0.00 O ATOM 381 CB ALA A 30 -15.669 2.281 -3.769 1.00 0.00 C ATOM 0 H ALA A 30 -15.094 1.977 -1.386 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.107 4.173 -2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.131 2.531 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.599 2.484 -3.819 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.828 1.224 -3.555 1.00 0.00 H new