USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 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+ -165:sc= 0 (180deg=-0.157) USER MOD Single : A 24 THR OG1 : rot 176:sc= -0.375 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.424 -4.186 0.980 1.00 0.00 N ATOM 258 CA ALA A 21 -5.381 -3.836 2.027 1.00 0.00 C ATOM 259 C ALA A 21 -5.962 -2.441 1.808 1.00 0.00 C ATOM 260 O ALA A 21 -7.100 -2.162 2.192 1.00 0.00 O ATOM 261 CB ALA A 21 -4.722 -3.927 3.395 1.00 0.00 C ATOM 0 HA ALA A 21 -6.204 -4.550 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.446 -3.664 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.368 -4.945 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.878 -3.238 3.439 1.00 0.00 H new ATOM 267 N LYS A 22 -5.176 -1.568 1.189 1.00 0.00 N ATOM 268 CA LYS A 22 -5.627 -0.218 0.874 1.00 0.00 C ATOM 269 C LYS A 22 -6.797 -0.265 -0.101 1.00 0.00 C ATOM 270 O LYS A 22 -7.687 0.583 -0.060 1.00 0.00 O ATOM 271 CB LYS A 22 -4.481 0.603 0.282 1.00 0.00 C ATOM 272 CG LYS A 22 -3.635 1.306 1.327 1.00 0.00 C ATOM 273 CD LYS A 22 -4.274 2.609 1.773 1.00 0.00 C ATOM 274 CE LYS A 22 -3.942 2.930 3.222 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.505 4.242 3.638 1.00 0.00 N ATOM 0 H LYS A 22 -4.221 -1.772 0.895 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.958 0.260 1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.842 -0.053 -0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.893 1.347 -0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.500 0.652 2.188 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.644 1.506 0.920 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.930 3.421 1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.355 2.544 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.334 2.144 3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.860 2.940 3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.258 4.426 4.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.111 4.995 3.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.540 4.224 3.536 1.00 0.00 H new ATOM 289 N LYS A 23 -6.795 -1.264 -0.972 1.00 0.00 N ATOM 290 CA LYS A 23 -7.882 -1.447 -1.918 1.00 0.00 C ATOM 291 C LYS A 23 -9.109 -2.015 -1.211 1.00 0.00 C ATOM 292 O LYS A 23 -10.235 -1.617 -1.499 1.00 0.00 O ATOM 293 CB LYS A 23 -7.453 -2.374 -3.054 1.00 0.00 C ATOM 294 CG LYS A 23 -8.226 -2.159 -4.342 1.00 0.00 C ATOM 295 CD LYS A 23 -7.502 -1.202 -5.278 1.00 0.00 C ATOM 296 CE LYS A 23 -8.433 -0.663 -6.353 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.188 -1.745 -7.032 1.00 0.00 N ATOM 0 H LYS A 23 -6.052 -1.959 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.138 -0.475 -2.341 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.391 -2.227 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.578 -3.408 -2.734 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.373 -3.116 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.215 -1.764 -4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.089 -0.373 -4.704 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.662 -1.715 -5.746 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.134 0.041 -5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.852 -0.109 -7.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.609 -1.377 -7.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.543 -2.528 -7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.942 -2.089 -6.404 1.00 0.00 H new ATOM 311 N THR A 24 -8.881 -2.927 -0.271 1.00 0.00 N ATOM 312 CA THR A 24 -9.967 -3.542 0.485 1.00 0.00 C ATOM 313 C THR A 24 -10.719 -2.502 1.314 1.00 0.00 C ATOM 314 O THR A 24 -11.940 -2.579 1.469 1.00 0.00 O ATOM 315 CB THR A 24 -9.430 -4.645 1.415 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.193 -5.158 0.903 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.437 -5.776 1.551 1.00 0.00 C ATOM 0 H THR A 24 -7.951 -3.257 -0.014 1.00 0.00 H new ATOM 0 HA THR A 24 -10.656 -3.984 -0.235 1.00 0.00 H new ATOM 0 HB THR A 24 -9.262 -4.210 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.824 -5.812 1.533 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.035 -6.543 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.366 -5.388 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.632 -6.209 0.570 1.00 0.00 H new ATOM 325 N ALA A 25 -9.985 -1.525 1.831 1.00 0.00 N ATOM 326 CA ALA A 25 -10.582 -0.443 2.602 1.00 0.00 C ATOM 327 C ALA A 25 -11.569 0.347 1.746 1.00 0.00 C ATOM 328 O ALA A 25 -12.688 0.635 2.174 1.00 0.00 O ATOM 329 CB ALA A 25 -9.505 0.477 3.153 1.00 0.00 C ATOM 0 H ALA A 25 -8.972 -1.460 1.730 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.125 -0.880 3.440 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.970 1.279 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.837 -0.091 3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.934 0.904 2.328 1.00 0.00 H new ATOM 335 N ALA A 26 -11.149 0.679 0.528 1.00 0.00 N ATOM 336 CA ALA A 26 -12.001 1.405 -0.405 1.00 0.00 C ATOM 337 C ALA A 26 -13.149 0.521 -0.872 1.00 0.00 C ATOM 338 O ALA A 26 -14.280 0.979 -1.028 1.00 0.00 O ATOM 339 CB ALA A 26 -11.186 1.890 -1.595 1.00 0.00 C ATOM 0 H ALA A 26 -10.222 0.456 0.165 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.419 2.272 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.835 2.431 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.393 2.553 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.745 1.035 -2.107 1.00 0.00 H new ATOM 345 N ASP A 27 -12.840 -0.754 -1.078 1.00 0.00 N ATOM 346 CA ASP A 27 -13.831 -1.751 -1.477 1.00 0.00 C ATOM 347 C ASP A 27 -14.992 -1.775 -0.489 1.00 0.00 C ATOM 348 O ASP A 27 -16.159 -1.726 -0.880 1.00 0.00 O ATOM 349 CB ASP A 27 -13.163 -3.131 -1.559 1.00 0.00 C ATOM 350 CG ASP A 27 -14.119 -4.251 -1.931 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.061 -4.012 -2.714 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.914 -5.391 -1.453 1.00 0.00 O ATOM 0 H ASP A 27 -11.897 -1.127 -0.974 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.229 -1.489 -2.457 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.359 -3.093 -2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.705 -3.361 -0.597 1.00 0.00 H new ATOM 357 N ALA A 28 -14.661 -1.812 0.794 1.00 0.00 N ATOM 358 CA ALA A 28 -15.665 -1.815 1.846 1.00 0.00 C ATOM 359 C ALA A 28 -16.406 -0.480 1.902 1.00 0.00 C ATOM 360 O ALA A 28 -17.622 -0.443 2.088 1.00 0.00 O ATOM 361 CB ALA A 28 -15.020 -2.115 3.186 1.00 0.00 C ATOM 0 H ALA A 28 -13.699 -1.840 1.132 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.391 -2.596 1.620 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.782 -2.114 3.965 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.541 -3.093 3.148 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.273 -1.353 3.409 1.00 0.00 H new ATOM 367 N ALA A 29 -15.668 0.613 1.731 1.00 0.00 N ATOM 368 CA ALA A 29 -16.246 1.953 1.787 1.00 0.00 C ATOM 369 C ALA A 29 -17.252 2.175 0.660 1.00 0.00 C ATOM 370 O ALA A 29 -18.257 2.867 0.839 1.00 0.00 O ATOM 371 CB ALA A 29 -15.145 2.999 1.729 1.00 0.00 C ATOM 0 H ALA A 29 -14.664 0.597 1.552 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.781 2.050 2.732 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.586 3.995 1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.471 2.865 2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.587 2.889 0.799 1.00 0.00 H new ATOM 377 N ALA A 30 -16.970 1.590 -0.496 1.00 0.00 N ATOM 378 CA ALA A 30 -17.860 1.686 -1.644 1.00 0.00 C ATOM 379 C ALA A 30 -19.075 0.785 -1.467 1.00 0.00 C ATOM 380 O ALA A 30 -20.173 1.106 -1.927 1.00 0.00 O ATOM 381 CB ALA A 30 -17.114 1.332 -2.922 1.00 0.00 C ATOM 0 H ALA A 30 -16.127 1.041 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.211 2.715 -1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.792 1.408 -3.772 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.281 2.021 -3.060 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.734 0.313 -2.851 1.00 0.00 H new