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 80:sc= 0.263 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.336 -4.218 2.067 1.00 0.00 N ATOM 258 CA ALA A 21 -5.387 -4.252 3.076 1.00 0.00 C ATOM 259 C ALA A 21 -6.218 -2.974 3.043 1.00 0.00 C ATOM 260 O ALA A 21 -7.425 -2.993 3.290 1.00 0.00 O ATOM 261 CB ALA A 21 -4.782 -4.455 4.457 1.00 0.00 C ATOM 0 HA ALA A 21 -6.047 -5.090 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.577 -4.479 5.203 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.235 -5.398 4.480 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.100 -3.634 4.680 1.00 0.00 H new ATOM 267 N LYS A 22 -5.566 -1.864 2.725 1.00 0.00 N ATOM 268 CA LYS A 22 -6.247 -0.579 2.646 1.00 0.00 C ATOM 269 C LYS A 22 -7.167 -0.536 1.434 1.00 0.00 C ATOM 270 O LYS A 22 -8.289 -0.029 1.509 1.00 0.00 O ATOM 271 CB LYS A 22 -5.230 0.563 2.565 1.00 0.00 C ATOM 272 CG LYS A 22 -4.289 0.636 3.756 1.00 0.00 C ATOM 273 CD LYS A 22 -2.921 1.156 3.344 1.00 0.00 C ATOM 274 CE LYS A 22 -2.430 2.237 4.293 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.770 3.353 3.567 1.00 0.00 N ATOM 0 H LYS A 22 -4.568 -1.827 2.518 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.846 -0.456 3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.641 0.447 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.766 1.508 2.480 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.714 1.288 4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.186 -0.353 4.203 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.207 0.333 3.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.972 1.555 2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.271 2.625 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.729 1.803 5.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.449 4.069 4.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.952 2.988 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.446 3.784 2.904 1.00 0.00 H new ATOM 289 N LYS A 23 -6.692 -1.090 0.326 1.00 0.00 N ATOM 290 CA LYS A 23 -7.447 -1.097 -0.919 1.00 0.00 C ATOM 291 C LYS A 23 -8.779 -1.825 -0.760 1.00 0.00 C ATOM 292 O LYS A 23 -9.794 -1.392 -1.301 1.00 0.00 O ATOM 293 CB LYS A 23 -6.629 -1.758 -2.028 1.00 0.00 C ATOM 294 CG LYS A 23 -5.438 -0.936 -2.482 1.00 0.00 C ATOM 295 CD LYS A 23 -4.519 -1.746 -3.381 1.00 0.00 C ATOM 296 CE LYS A 23 -4.035 -0.931 -4.568 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.710 -1.329 -5.833 1.00 0.00 N ATOM 0 H LYS A 23 -5.780 -1.543 0.265 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.654 -0.061 -1.187 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.277 -2.728 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.278 -1.944 -2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.786 -0.052 -3.016 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.883 -0.585 -1.612 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.662 -2.095 -2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.046 -2.631 -3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.216 0.127 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.958 -1.056 -4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.350 -0.748 -6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.517 -2.332 -6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.736 -1.186 -5.739 1.00 0.00 H new ATOM 311 N THR A 24 -8.774 -2.917 -0.002 1.00 0.00 N ATOM 312 CA THR A 24 -9.975 -3.720 0.185 1.00 0.00 C ATOM 313 C THR A 24 -11.066 -2.922 0.900 1.00 0.00 C ATOM 314 O THR A 24 -12.241 -3.006 0.549 1.00 0.00 O ATOM 315 CB THR A 24 -9.666 -4.997 0.990 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.252 -5.119 1.182 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.189 -6.232 0.276 1.00 0.00 C ATOM 0 H THR A 24 -7.952 -3.265 0.492 1.00 0.00 H new ATOM 0 HA THR A 24 -10.333 -4.001 -0.805 1.00 0.00 H new ATOM 0 HB THR A 24 -10.164 -4.919 1.956 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.971 -4.539 1.920 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.957 -7.119 0.866 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.269 -6.151 0.152 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.716 -6.314 -0.703 1.00 0.00 H new ATOM 325 N ALA A 25 -10.660 -2.133 1.889 1.00 0.00 N ATOM 326 CA ALA A 25 -11.598 -1.317 2.647 1.00 0.00 C ATOM 327 C ALA A 25 -12.120 -0.169 1.794 1.00 0.00 C ATOM 328 O ALA A 25 -13.317 0.127 1.789 1.00 0.00 O ATOM 329 CB ALA A 25 -10.934 -0.786 3.911 1.00 0.00 C ATOM 0 H ALA A 25 -9.688 -2.042 2.183 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.445 -1.940 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.646 -0.178 4.468 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.609 -1.622 4.530 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -10.071 -0.178 3.641 1.00 0.00 H new ATOM 335 N ALA A 26 -11.214 0.461 1.060 1.00 0.00 N ATOM 336 CA ALA A 26 -11.564 1.580 0.199 1.00 0.00 C ATOM 337 C ALA A 26 -12.493 1.136 -0.927 1.00 0.00 C ATOM 338 O ALA A 26 -13.506 1.780 -1.198 1.00 0.00 O ATOM 339 CB ALA A 26 -10.304 2.218 -0.368 1.00 0.00 C ATOM 0 H ALA A 26 -10.225 0.213 1.044 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.095 2.320 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.577 3.055 -1.011 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.679 2.578 0.449 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.752 1.479 -0.949 1.00 0.00 H new ATOM 345 N ASP A 27 -12.150 0.024 -1.565 1.00 0.00 N ATOM 346 CA ASP A 27 -12.936 -0.507 -2.674 1.00 0.00 C ATOM 347 C ASP A 27 -14.343 -0.878 -2.220 1.00 0.00 C ATOM 348 O ASP A 27 -15.326 -0.573 -2.898 1.00 0.00 O ATOM 349 CB ASP A 27 -12.245 -1.733 -3.274 1.00 0.00 C ATOM 350 CG ASP A 27 -13.095 -2.426 -4.320 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.232 -1.881 -5.434 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.630 -3.515 -4.035 1.00 0.00 O ATOM 0 H ASP A 27 -11.327 -0.532 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.013 0.271 -3.434 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.299 -1.429 -3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.008 -2.438 -2.478 1.00 0.00 H new ATOM 357 N ALA A 28 -14.428 -1.523 -1.061 1.00 0.00 N ATOM 358 CA ALA A 28 -15.709 -1.942 -0.508 1.00 0.00 C ATOM 359 C ALA A 28 -16.619 -0.745 -0.262 1.00 0.00 C ATOM 360 O ALA A 28 -17.788 -0.748 -0.660 1.00 0.00 O ATOM 361 CB ALA A 28 -15.493 -2.718 0.781 1.00 0.00 C ATOM 0 H ALA A 28 -13.622 -1.767 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.198 -2.591 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.457 -3.026 1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.886 -3.600 0.577 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.981 -2.085 1.505 1.00 0.00 H new ATOM 367 N ALA A 29 -16.071 0.282 0.378 1.00 0.00 N ATOM 368 CA ALA A 29 -16.827 1.491 0.681 1.00 0.00 C ATOM 369 C ALA A 29 -17.266 2.195 -0.596 1.00 0.00 C ATOM 370 O ALA A 29 -18.414 2.620 -0.720 1.00 0.00 O ATOM 371 CB ALA A 29 -15.998 2.428 1.545 1.00 0.00 C ATOM 0 H ALA A 29 -15.103 0.301 0.698 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.722 1.203 1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.575 3.327 1.764 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -15.738 1.928 2.478 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.087 2.702 1.014 1.00 0.00 H new ATOM 377 N ALA A 30 -16.349 2.294 -1.552 1.00 0.00 N ATOM 378 CA ALA A 30 -16.625 2.964 -2.815 1.00 0.00 C ATOM 379 C ALA A 30 -17.710 2.240 -3.609 1.00 0.00 C ATOM 380 O ALA A 30 -18.501 2.872 -4.309 1.00 0.00 O ATOM 381 CB ALA A 30 -15.353 3.067 -3.641 1.00 0.00 C ATOM 0 H ALA A 30 -15.405 1.917 -1.474 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.990 3.966 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.571 3.570 -4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.606 3.638 -3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.969 2.067 -3.843 1.00 0.00 H new