USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 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+ 163:sc= -0.052 (180deg=-0.311) USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= -0.0257 (180deg=-0.242) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.357 -4.251 0.887 1.00 0.00 N ATOM 258 CA ALA A 21 -5.318 -3.761 1.872 1.00 0.00 C ATOM 259 C ALA A 21 -5.998 -2.481 1.401 1.00 0.00 C ATOM 260 O ALA A 21 -7.149 -2.217 1.744 1.00 0.00 O ATOM 261 CB ALA A 21 -4.633 -3.530 3.212 1.00 0.00 C ATOM 0 HA ALA A 21 -6.087 -4.524 1.992 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.362 -3.165 3.935 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.206 -4.467 3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.840 -2.792 3.093 1.00 0.00 H new ATOM 267 N LYS A 22 -5.278 -1.694 0.612 1.00 0.00 N ATOM 268 CA LYS A 22 -5.817 -0.458 0.060 1.00 0.00 C ATOM 269 C LYS A 22 -7.072 -0.729 -0.765 1.00 0.00 C ATOM 270 O LYS A 22 -8.011 0.068 -0.763 1.00 0.00 O ATOM 271 CB LYS A 22 -4.762 0.233 -0.803 1.00 0.00 C ATOM 272 CG LYS A 22 -4.444 1.652 -0.356 1.00 0.00 C ATOM 273 CD LYS A 22 -3.366 1.678 0.719 1.00 0.00 C ATOM 274 CE LYS A 22 -2.002 1.311 0.152 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.516 2.313 -0.833 1.00 0.00 N ATOM 0 H LYS A 22 -4.315 -1.891 0.339 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.088 0.196 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.846 -0.358 -0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.108 0.255 -1.836 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.116 2.238 -1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.349 2.124 0.025 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.320 2.671 1.165 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.629 0.982 1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.283 1.226 0.966 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.060 0.333 -0.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.493 2.192 -0.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.010 2.178 -1.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.704 3.271 -0.475 1.00 0.00 H new ATOM 289 N LYS A 23 -7.085 -1.866 -1.450 1.00 0.00 N ATOM 290 CA LYS A 23 -8.222 -2.250 -2.277 1.00 0.00 C ATOM 291 C LYS A 23 -9.403 -2.634 -1.408 1.00 0.00 C ATOM 292 O LYS A 23 -10.522 -2.155 -1.607 1.00 0.00 O ATOM 293 CB LYS A 23 -7.852 -3.419 -3.185 1.00 0.00 C ATOM 294 CG LYS A 23 -7.078 -2.990 -4.410 1.00 0.00 C ATOM 295 CD LYS A 23 -5.760 -3.737 -4.531 1.00 0.00 C ATOM 296 CE LYS A 23 -4.779 -2.998 -5.425 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.280 -1.752 -4.790 1.00 0.00 N ATOM 0 H LYS A 23 -6.319 -2.540 -1.449 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.497 -1.395 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.259 -4.138 -2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.762 -3.932 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.680 -3.167 -5.301 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.886 -1.918 -4.362 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.323 -3.868 -3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.941 -4.733 -4.934 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.937 -3.650 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.263 -2.755 -6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.393 -1.460 -5.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.989 -0.999 -4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.108 -1.923 -3.779 1.00 0.00 H new ATOM 311 N THR A 24 -9.137 -3.498 -0.442 1.00 0.00 N ATOM 312 CA THR A 24 -10.155 -3.959 0.488 1.00 0.00 C ATOM 313 C THR A 24 -10.744 -2.797 1.288 1.00 0.00 C ATOM 314 O THR A 24 -11.965 -2.704 1.454 1.00 0.00 O ATOM 315 CB THR A 24 -9.571 -5.006 1.449 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.273 -5.406 0.987 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.481 -6.221 1.543 1.00 0.00 C ATOM 0 H THR A 24 -8.213 -3.898 -0.281 1.00 0.00 H new ATOM 0 HA THR A 24 -10.954 -4.414 -0.097 1.00 0.00 H new ATOM 0 HB THR A 24 -9.488 -4.562 2.441 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.899 -6.073 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.047 -6.948 2.229 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.460 -5.915 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.589 -6.672 0.557 1.00 0.00 H new ATOM 325 N ALA A 25 -9.874 -1.908 1.763 1.00 0.00 N ATOM 326 CA ALA A 25 -10.297 -0.745 2.532 1.00 0.00 C ATOM 327 C ALA A 25 -11.149 0.195 1.686 1.00 0.00 C ATOM 328 O ALA A 25 -12.163 0.718 2.154 1.00 0.00 O ATOM 329 CB ALA A 25 -9.087 -0.005 3.086 1.00 0.00 C ATOM 0 H ALA A 25 -8.865 -1.974 1.626 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.906 -1.097 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.421 0.861 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.519 -0.671 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.454 0.326 2.262 1.00 0.00 H new ATOM 335 N ALA A 26 -10.742 0.409 0.437 1.00 0.00 N ATOM 336 CA ALA A 26 -11.494 1.268 -0.470 1.00 0.00 C ATOM 337 C ALA A 26 -12.846 0.648 -0.786 1.00 0.00 C ATOM 338 O ALA A 26 -13.866 1.337 -0.834 1.00 0.00 O ATOM 339 CB ALA A 26 -10.715 1.512 -1.752 1.00 0.00 C ATOM 0 H ALA A 26 -9.899 0.001 0.033 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.654 2.227 0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.295 2.155 -2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.767 1.995 -1.515 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.523 0.560 -2.248 1.00 0.00 H new ATOM 345 N ASP A 27 -12.839 -0.665 -0.982 1.00 0.00 N ATOM 346 CA ASP A 27 -14.053 -1.417 -1.271 1.00 0.00 C ATOM 347 C ASP A 27 -15.049 -1.310 -0.119 1.00 0.00 C ATOM 348 O ASP A 27 -16.245 -1.092 -0.335 1.00 0.00 O ATOM 349 CB ASP A 27 -13.706 -2.886 -1.529 1.00 0.00 C ATOM 350 CG ASP A 27 -14.932 -3.765 -1.637 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.528 -3.829 -2.731 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.295 -4.411 -0.631 1.00 0.00 O ATOM 0 H ASP A 27 -11.995 -1.236 -0.945 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.516 -0.993 -2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.127 -2.962 -2.449 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.071 -3.252 -0.722 1.00 0.00 H new ATOM 357 N ALA A 28 -14.549 -1.449 1.104 1.00 0.00 N ATOM 358 CA ALA A 28 -15.388 -1.355 2.291 1.00 0.00 C ATOM 359 C ALA A 28 -15.921 0.061 2.479 1.00 0.00 C ATOM 360 O ALA A 28 -17.061 0.256 2.909 1.00 0.00 O ATOM 361 CB ALA A 28 -14.614 -1.790 3.524 1.00 0.00 C ATOM 0 H ALA A 28 -13.564 -1.628 1.299 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.238 -2.023 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.255 -1.714 4.402 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.287 -2.823 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.744 -1.146 3.653 1.00 0.00 H new ATOM 367 N ALA A 29 -15.094 1.046 2.148 1.00 0.00 N ATOM 368 CA ALA A 29 -15.481 2.446 2.264 1.00 0.00 C ATOM 369 C ALA A 29 -16.566 2.799 1.256 1.00 0.00 C ATOM 370 O ALA A 29 -17.403 3.658 1.512 1.00 0.00 O ATOM 371 CB ALA A 29 -14.272 3.347 2.075 1.00 0.00 C ATOM 0 H ALA A 29 -14.148 0.899 1.796 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.884 2.603 3.265 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -14.578 4.389 2.164 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.527 3.121 2.837 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.843 3.178 1.087 1.00 0.00 H new ATOM 377 N ALA A 30 -16.550 2.131 0.110 1.00 0.00 N ATOM 378 CA ALA A 30 -17.558 2.361 -0.916 1.00 0.00 C ATOM 379 C ALA A 30 -18.888 1.743 -0.501 1.00 0.00 C ATOM 380 O ALA A 30 -19.954 2.317 -0.725 1.00 0.00 O ATOM 381 CB ALA A 30 -17.100 1.793 -2.248 1.00 0.00 C ATOM 0 H ALA A 30 -15.852 1.428 -0.132 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.697 3.436 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.865 1.974 -3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.171 2.277 -2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.935 0.720 -2.149 1.00 0.00 H new