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= 0.0526 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.343 -4.237 1.343 1.00 0.00 N ATOM 258 CA ALA A 21 -5.289 -3.975 2.421 1.00 0.00 C ATOM 259 C ALA A 21 -5.963 -2.620 2.229 1.00 0.00 C ATOM 260 O ALA A 21 -7.129 -2.437 2.583 1.00 0.00 O ATOM 261 CB ALA A 21 -4.593 -4.038 3.774 1.00 0.00 C ATOM 0 HA ALA A 21 -6.058 -4.747 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.316 -3.840 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.163 -5.029 3.916 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.801 -3.290 3.811 1.00 0.00 H new ATOM 267 N LYS A 22 -5.218 -1.667 1.674 1.00 0.00 N ATOM 268 CA LYS A 22 -5.767 -0.352 1.360 1.00 0.00 C ATOM 269 C LYS A 22 -6.862 -0.483 0.310 1.00 0.00 C ATOM 270 O LYS A 22 -7.899 0.177 0.386 1.00 0.00 O ATOM 271 CB LYS A 22 -4.662 0.578 0.854 1.00 0.00 C ATOM 272 CG LYS A 22 -4.445 1.799 1.733 1.00 0.00 C ATOM 273 CD LYS A 22 -3.030 1.846 2.283 1.00 0.00 C ATOM 274 CE LYS A 22 -3.015 1.675 3.795 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.181 0.252 4.192 1.00 0.00 N ATOM 0 H LYS A 22 -4.234 -1.781 1.433 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.194 0.076 2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.729 0.018 0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.909 0.907 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.642 2.703 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.157 1.785 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.432 1.060 1.821 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.567 2.797 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.075 2.056 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.814 2.271 4.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.166 0.177 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.089 -0.105 3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.404 -0.313 3.792 1.00 0.00 H new ATOM 289 N LYS A 23 -6.628 -1.358 -0.659 1.00 0.00 N ATOM 290 CA LYS A 23 -7.596 -1.617 -1.714 1.00 0.00 C ATOM 291 C LYS A 23 -8.914 -2.112 -1.126 1.00 0.00 C ATOM 292 O LYS A 23 -9.987 -1.655 -1.519 1.00 0.00 O ATOM 293 CB LYS A 23 -7.041 -2.645 -2.704 1.00 0.00 C ATOM 294 CG LYS A 23 -7.977 -2.953 -3.861 1.00 0.00 C ATOM 295 CD LYS A 23 -7.320 -2.679 -5.201 1.00 0.00 C ATOM 296 CE LYS A 23 -7.600 -1.266 -5.681 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.389 -0.630 -6.255 1.00 0.00 N ATOM 0 H LYS A 23 -5.769 -1.903 -0.735 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.783 -0.683 -2.244 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.095 -2.277 -3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.824 -3.570 -2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.284 -3.998 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.881 -2.351 -3.769 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.244 -2.829 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.685 -3.394 -5.939 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.390 -1.287 -6.431 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.967 -0.665 -4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.620 0.333 -6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.643 -0.587 -5.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.054 -1.190 -7.065 1.00 0.00 H new ATOM 311 N THR A 24 -8.827 -3.036 -0.174 1.00 0.00 N ATOM 312 CA THR A 24 -10.013 -3.581 0.474 1.00 0.00 C ATOM 313 C THR A 24 -10.743 -2.518 1.296 1.00 0.00 C ATOM 314 O THR A 24 -11.971 -2.520 1.376 1.00 0.00 O ATOM 315 CB THR A 24 -9.654 -4.770 1.384 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.385 -5.311 0.995 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.723 -5.852 1.302 1.00 0.00 C ATOM 0 H THR A 24 -7.946 -3.423 0.165 1.00 0.00 H new ATOM 0 HA THR A 24 -10.675 -3.926 -0.320 1.00 0.00 H new ATOM 0 HB THR A 24 -9.598 -4.416 2.413 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.159 -6.066 1.577 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.450 -6.683 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.681 -5.442 1.620 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.804 -6.207 0.274 1.00 0.00 H new ATOM 325 N ALA A 25 -9.983 -1.602 1.891 1.00 0.00 N ATOM 326 CA ALA A 25 -10.565 -0.524 2.685 1.00 0.00 C ATOM 327 C ALA A 25 -11.431 0.378 1.814 1.00 0.00 C ATOM 328 O ALA A 25 -12.576 0.686 2.159 1.00 0.00 O ATOM 329 CB ALA A 25 -9.469 0.282 3.360 1.00 0.00 C ATOM 0 H ALA A 25 -8.965 -1.585 1.838 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.198 -0.965 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.916 1.083 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.889 -0.369 4.014 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.814 0.712 2.602 1.00 0.00 H new ATOM 335 N ALA A 26 -10.883 0.785 0.677 1.00 0.00 N ATOM 336 CA ALA A 26 -11.618 1.602 -0.276 1.00 0.00 C ATOM 337 C ALA A 26 -12.760 0.802 -0.890 1.00 0.00 C ATOM 338 O ALA A 26 -13.840 1.332 -1.144 1.00 0.00 O ATOM 339 CB ALA A 26 -10.684 2.114 -1.362 1.00 0.00 C ATOM 0 H ALA A 26 -9.929 0.561 0.393 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.040 2.458 0.251 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.247 2.724 -2.068 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.896 2.716 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.239 1.269 -1.887 1.00 0.00 H new ATOM 345 N ASP A 27 -12.510 -0.485 -1.101 1.00 0.00 N ATOM 346 CA ASP A 27 -13.485 -1.382 -1.716 1.00 0.00 C ATOM 347 C ASP A 27 -14.726 -1.531 -0.848 1.00 0.00 C ATOM 348 O ASP A 27 -15.850 -1.389 -1.329 1.00 0.00 O ATOM 349 CB ASP A 27 -12.864 -2.757 -1.950 1.00 0.00 C ATOM 350 CG ASP A 27 -13.050 -3.241 -3.369 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.014 -2.406 -4.297 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.221 -4.461 -3.569 1.00 0.00 O ATOM 0 H ASP A 27 -11.630 -0.936 -0.852 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.779 -0.945 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.799 -2.715 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.310 -3.476 -1.263 1.00 0.00 H new ATOM 357 N ALA A 28 -14.515 -1.818 0.432 1.00 0.00 N ATOM 358 CA ALA A 28 -15.611 -2.015 1.374 1.00 0.00 C ATOM 359 C ALA A 28 -16.489 -0.769 1.465 1.00 0.00 C ATOM 360 O ALA A 28 -17.714 -0.864 1.552 1.00 0.00 O ATOM 361 CB ALA A 28 -15.068 -2.382 2.747 1.00 0.00 C ATOM 0 H ALA A 28 -13.587 -1.920 0.843 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.228 -2.836 1.008 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.897 -2.526 3.440 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.491 -3.304 2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.426 -1.579 3.111 1.00 0.00 H new ATOM 367 N ALA A 29 -15.853 0.394 1.431 1.00 0.00 N ATOM 368 CA ALA A 29 -16.573 1.657 1.465 1.00 0.00 C ATOM 369 C ALA A 29 -17.322 1.884 0.157 1.00 0.00 C ATOM 370 O ALA A 29 -18.494 2.261 0.157 1.00 0.00 O ATOM 371 CB ALA A 29 -15.616 2.808 1.735 1.00 0.00 C ATOM 0 H ALA A 29 -14.839 0.488 1.380 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.301 1.614 2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.172 3.746 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -15.124 2.655 2.696 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.865 2.850 0.946 1.00 0.00 H new ATOM 377 N ALA A 30 -16.640 1.633 -0.957 1.00 0.00 N ATOM 378 CA ALA A 30 -17.212 1.843 -2.285 1.00 0.00 C ATOM 379 C ALA A 30 -18.410 0.928 -2.532 1.00 0.00 C ATOM 380 O ALA A 30 -19.387 1.329 -3.162 1.00 0.00 O ATOM 381 CB ALA A 30 -16.152 1.617 -3.350 1.00 0.00 C ATOM 0 H ALA A 30 -15.683 1.281 -0.966 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.564 2.873 -2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.588 1.776 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.330 2.317 -3.199 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.777 0.596 -3.279 1.00 0.00 H new