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= 0.0543 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.433 -4.898 0.257 1.00 0.00 N ATOM 258 CA ALA A 21 -5.262 -4.155 1.197 1.00 0.00 C ATOM 259 C ALA A 21 -6.018 -3.032 0.498 1.00 0.00 C ATOM 260 O ALA A 21 -7.077 -2.619 0.957 1.00 0.00 O ATOM 261 CB ALA A 21 -4.416 -3.598 2.334 1.00 0.00 C ATOM 0 HA ALA A 21 -5.995 -4.846 1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.053 -3.046 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.932 -4.419 2.863 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.657 -2.929 1.929 1.00 0.00 H new ATOM 267 N LYS A 22 -5.458 -2.535 -0.603 1.00 0.00 N ATOM 268 CA LYS A 22 -6.077 -1.464 -1.381 1.00 0.00 C ATOM 269 C LYS A 22 -7.527 -1.798 -1.738 1.00 0.00 C ATOM 270 O LYS A 22 -8.394 -0.920 -1.740 1.00 0.00 O ATOM 271 CB LYS A 22 -5.277 -1.203 -2.660 1.00 0.00 C ATOM 272 CG LYS A 22 -4.206 -0.133 -2.505 1.00 0.00 C ATOM 273 CD LYS A 22 -4.812 1.259 -2.493 1.00 0.00 C ATOM 274 CE LYS A 22 -4.717 1.893 -1.115 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.667 2.943 -1.055 1.00 0.00 N ATOM 0 H LYS A 22 -4.568 -2.861 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.075 -0.566 -0.764 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.806 -2.133 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.963 -0.905 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.654 -0.299 -1.580 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.489 -0.212 -3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.298 1.887 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.857 1.205 -2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.680 2.328 -0.849 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.501 1.122 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.636 3.349 -0.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.743 2.523 -1.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.886 3.692 -1.742 1.00 0.00 H new ATOM 289 N LYS A 23 -7.783 -3.066 -2.027 1.00 0.00 N ATOM 290 CA LYS A 23 -9.130 -3.517 -2.349 1.00 0.00 C ATOM 291 C LYS A 23 -10.031 -3.428 -1.120 1.00 0.00 C ATOM 292 O LYS A 23 -11.144 -2.907 -1.186 1.00 0.00 O ATOM 293 CB LYS A 23 -9.098 -4.954 -2.878 1.00 0.00 C ATOM 294 CG LYS A 23 -8.447 -5.089 -4.246 1.00 0.00 C ATOM 295 CD LYS A 23 -8.900 -6.354 -4.956 1.00 0.00 C ATOM 296 CE LYS A 23 -9.392 -6.054 -6.362 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.468 -6.992 -6.784 1.00 0.00 N ATOM 0 H LYS A 23 -7.076 -3.801 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.535 -2.867 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -8.561 -5.581 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.118 -5.334 -2.932 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.695 -4.220 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.363 -5.101 -4.135 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.074 -7.063 -5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.697 -6.829 -4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.764 -5.031 -6.406 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.558 -6.120 -7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.777 -6.755 -7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.105 -7.967 -6.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.274 -6.911 -6.132 1.00 0.00 H new ATOM 311 N THR A 24 -9.530 -3.927 0.002 1.00 0.00 N ATOM 312 CA THR A 24 -10.255 -3.894 1.264 1.00 0.00 C ATOM 313 C THR A 24 -10.440 -2.457 1.756 1.00 0.00 C ATOM 314 O THR A 24 -11.471 -2.113 2.340 1.00 0.00 O ATOM 315 CB THR A 24 -9.506 -4.718 2.327 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.698 -5.717 1.679 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.478 -5.385 3.288 1.00 0.00 C ATOM 0 H THR A 24 -8.611 -4.365 0.063 1.00 0.00 H new ATOM 0 HA THR A 24 -11.241 -4.329 1.098 1.00 0.00 H new ATOM 0 HB THR A 24 -8.870 -4.044 2.901 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.220 -6.240 2.356 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.921 -5.960 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.071 -4.623 3.793 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.139 -6.051 2.733 1.00 0.00 H new ATOM 325 N ALA A 25 -9.440 -1.621 1.513 1.00 0.00 N ATOM 326 CA ALA A 25 -9.511 -0.213 1.870 1.00 0.00 C ATOM 327 C ALA A 25 -10.591 0.485 1.055 1.00 0.00 C ATOM 328 O ALA A 25 -11.330 1.322 1.570 1.00 0.00 O ATOM 329 CB ALA A 25 -8.161 0.457 1.653 1.00 0.00 C ATOM 0 H ALA A 25 -8.565 -1.897 1.067 1.00 0.00 H new ATOM 0 HA ALA A 25 -9.769 -0.133 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.230 1.510 1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.409 -0.030 2.274 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.876 0.370 0.604 1.00 0.00 H new ATOM 335 N ALA A 26 -10.685 0.122 -0.220 1.00 0.00 N ATOM 336 CA ALA A 26 -11.714 0.667 -1.096 1.00 0.00 C ATOM 337 C ALA A 26 -13.096 0.188 -0.664 1.00 0.00 C ATOM 338 O ALA A 26 -14.074 0.922 -0.763 1.00 0.00 O ATOM 339 CB ALA A 26 -11.443 0.278 -2.539 1.00 0.00 C ATOM 0 H ALA A 26 -10.060 -0.548 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.689 1.754 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -12.221 0.693 -3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.473 0.670 -2.845 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -11.440 -0.808 -2.629 1.00 0.00 H new ATOM 345 N ASP A 27 -13.161 -1.043 -0.175 1.00 0.00 N ATOM 346 CA ASP A 27 -14.416 -1.619 0.299 1.00 0.00 C ATOM 347 C ASP A 27 -14.928 -0.859 1.517 1.00 0.00 C ATOM 348 O ASP A 27 -16.086 -0.438 1.563 1.00 0.00 O ATOM 349 CB ASP A 27 -14.219 -3.093 0.656 1.00 0.00 C ATOM 350 CG ASP A 27 -15.526 -3.829 0.882 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.561 -3.399 0.336 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.515 -4.857 1.596 1.00 0.00 O ATOM 0 H ASP A 27 -12.357 -1.666 -0.095 1.00 0.00 H new ATOM 0 HA ASP A 27 -15.153 -1.539 -0.500 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.666 -3.584 -0.145 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.608 -3.164 1.556 1.00 0.00 H new ATOM 357 N ALA A 28 -14.045 -0.667 2.489 1.00 0.00 N ATOM 358 CA ALA A 28 -14.387 0.052 3.711 1.00 0.00 C ATOM 359 C ALA A 28 -14.723 1.512 3.416 1.00 0.00 C ATOM 360 O ALA A 28 -15.577 2.109 4.073 1.00 0.00 O ATOM 361 CB ALA A 28 -13.244 -0.039 4.711 1.00 0.00 C ATOM 0 H ALA A 28 -13.082 -1.001 2.455 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.272 -0.414 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -13.511 0.502 5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.055 -1.085 4.953 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -12.346 0.401 4.278 1.00 0.00 H new ATOM 367 N ALA A 29 -14.049 2.082 2.425 1.00 0.00 N ATOM 368 CA ALA A 29 -14.290 3.464 2.027 1.00 0.00 C ATOM 369 C ALA A 29 -15.609 3.596 1.272 1.00 0.00 C ATOM 370 O ALA A 29 -16.269 4.633 1.330 1.00 0.00 O ATOM 371 CB ALA A 29 -13.141 3.969 1.171 1.00 0.00 C ATOM 0 H ALA A 29 -13.329 1.607 1.880 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.355 4.072 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.331 5.002 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.213 3.918 1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.053 3.350 0.278 1.00 0.00 H new ATOM 377 N ALA A 30 -15.980 2.543 0.555 1.00 0.00 N ATOM 378 CA ALA A 30 -17.222 2.537 -0.206 1.00 0.00 C ATOM 379 C ALA A 30 -18.424 2.405 0.720 1.00 0.00 C ATOM 380 O ALA A 30 -19.385 3.168 0.615 1.00 0.00 O ATOM 381 CB ALA A 30 -17.214 1.413 -1.235 1.00 0.00 C ATOM 0 H ALA A 30 -15.438 1.682 0.485 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.302 3.487 -0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.150 1.424 -1.794 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.380 1.554 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.107 0.455 -0.726 1.00 0.00 H new