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 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.426 -4.049 1.411 1.00 0.00 N ATOM 258 CA ALA A 21 -5.257 -3.722 2.566 1.00 0.00 C ATOM 259 C ALA A 21 -6.087 -2.465 2.319 1.00 0.00 C ATOM 260 O ALA A 21 -7.287 -2.430 2.598 1.00 0.00 O ATOM 261 CB ALA A 21 -4.389 -3.546 3.801 1.00 0.00 C ATOM 0 HA ALA A 21 -5.947 -4.550 2.728 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.019 -3.302 4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.848 -4.471 4.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.677 -2.738 3.633 1.00 0.00 H new ATOM 267 N LYS A 22 -5.446 -1.436 1.787 1.00 0.00 N ATOM 268 CA LYS A 22 -6.126 -0.180 1.514 1.00 0.00 C ATOM 269 C LYS A 22 -7.028 -0.299 0.286 1.00 0.00 C ATOM 270 O LYS A 22 -8.009 0.440 0.148 1.00 0.00 O ATOM 271 CB LYS A 22 -5.112 0.947 1.331 1.00 0.00 C ATOM 272 CG LYS A 22 -4.637 1.539 2.645 1.00 0.00 C ATOM 273 CD LYS A 22 -3.860 2.824 2.440 1.00 0.00 C ATOM 274 CE LYS A 22 -2.971 3.125 3.639 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.754 3.608 4.809 1.00 0.00 N ATOM 0 H LYS A 22 -4.457 -1.446 1.536 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.757 0.057 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.252 0.568 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.559 1.735 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.496 1.733 3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.009 0.814 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.249 2.743 1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.553 3.650 2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.422 2.226 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.232 3.877 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.110 3.801 5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.258 4.481 4.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.442 2.881 5.091 1.00 0.00 H new ATOM 289 N LYS A 23 -6.703 -1.233 -0.600 1.00 0.00 N ATOM 290 CA LYS A 23 -7.536 -1.494 -1.764 1.00 0.00 C ATOM 291 C LYS A 23 -8.862 -2.108 -1.321 1.00 0.00 C ATOM 292 O LYS A 23 -9.918 -1.797 -1.875 1.00 0.00 O ATOM 293 CB LYS A 23 -6.797 -2.399 -2.765 1.00 0.00 C ATOM 294 CG LYS A 23 -7.456 -3.747 -3.018 1.00 0.00 C ATOM 295 CD LYS A 23 -7.562 -4.049 -4.505 1.00 0.00 C ATOM 296 CE LYS A 23 -8.626 -5.098 -4.782 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.683 -4.586 -5.695 1.00 0.00 N ATOM 0 H LYS A 23 -5.871 -1.820 -0.534 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.750 -0.554 -2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.709 -1.870 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.784 -2.569 -2.400 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.880 -4.532 -2.527 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.451 -3.755 -2.573 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.800 -3.134 -5.048 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.599 -4.398 -4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.161 -5.980 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.079 -5.413 -3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.390 -5.331 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.144 -3.760 -5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.255 -4.309 -6.601 1.00 0.00 H new ATOM 311 N THR A 24 -8.803 -2.961 -0.305 1.00 0.00 N ATOM 312 CA THR A 24 -10.002 -3.541 0.271 1.00 0.00 C ATOM 313 C THR A 24 -10.809 -2.478 1.013 1.00 0.00 C ATOM 314 O THR A 24 -12.025 -2.381 0.847 1.00 0.00 O ATOM 315 CB THR A 24 -9.646 -4.681 1.244 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.739 -5.597 0.615 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.889 -5.428 1.702 1.00 0.00 C ATOM 0 H THR A 24 -7.934 -3.264 0.135 1.00 0.00 H new ATOM 0 HA THR A 24 -10.601 -3.944 -0.545 1.00 0.00 H new ATOM 0 HB THR A 24 -9.172 -4.237 2.120 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.516 -6.318 1.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.602 -6.226 2.387 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.562 -4.737 2.210 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.395 -5.857 0.837 1.00 0.00 H new ATOM 325 N ALA A 25 -10.119 -1.677 1.821 1.00 0.00 N ATOM 326 CA ALA A 25 -10.762 -0.642 2.623 1.00 0.00 C ATOM 327 C ALA A 25 -11.587 0.316 1.765 1.00 0.00 C ATOM 328 O ALA A 25 -12.705 0.683 2.131 1.00 0.00 O ATOM 329 CB ALA A 25 -9.717 0.125 3.416 1.00 0.00 C ATOM 0 H ALA A 25 -9.107 -1.727 1.937 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.449 -1.135 3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.206 0.896 4.012 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.185 -0.561 4.076 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.009 0.591 2.730 1.00 0.00 H new ATOM 335 N ALA A 26 -11.033 0.705 0.625 1.00 0.00 N ATOM 336 CA ALA A 26 -11.706 1.629 -0.280 1.00 0.00 C ATOM 337 C ALA A 26 -12.959 0.996 -0.879 1.00 0.00 C ATOM 338 O ALA A 26 -14.042 1.581 -0.830 1.00 0.00 O ATOM 339 CB ALA A 26 -10.758 2.066 -1.384 1.00 0.00 C ATOM 0 H ALA A 26 -10.116 0.394 0.303 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.010 2.505 0.293 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.272 2.756 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.893 2.563 -0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.428 1.193 -1.947 1.00 0.00 H new ATOM 345 N ASP A 27 -12.806 -0.210 -1.418 1.00 0.00 N ATOM 346 CA ASP A 27 -13.907 -0.902 -2.086 1.00 0.00 C ATOM 347 C ASP A 27 -15.025 -1.243 -1.107 1.00 0.00 C ATOM 348 O ASP A 27 -16.203 -1.066 -1.413 1.00 0.00 O ATOM 349 CB ASP A 27 -13.405 -2.177 -2.760 1.00 0.00 C ATOM 350 CG ASP A 27 -14.504 -2.922 -3.489 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.077 -2.364 -4.450 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.790 -4.078 -3.116 1.00 0.00 O ATOM 0 H ASP A 27 -11.929 -0.730 -1.406 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.308 -0.228 -2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.614 -1.923 -3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.964 -2.832 -2.008 1.00 0.00 H new ATOM 357 N ALA A 28 -14.649 -1.724 0.075 1.00 0.00 N ATOM 358 CA ALA A 28 -15.623 -2.078 1.102 1.00 0.00 C ATOM 359 C ALA A 28 -16.465 -0.873 1.497 1.00 0.00 C ATOM 360 O ALA A 28 -17.675 -0.990 1.690 1.00 0.00 O ATOM 361 CB ALA A 28 -14.920 -2.657 2.319 1.00 0.00 C ATOM 0 H ALA A 28 -13.677 -1.877 0.345 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.291 -2.834 0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.659 -2.916 3.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.368 -3.551 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.228 -1.919 2.725 1.00 0.00 H new ATOM 367 N ALA A 29 -15.823 0.286 1.595 1.00 0.00 N ATOM 368 CA ALA A 29 -16.518 1.516 1.942 1.00 0.00 C ATOM 369 C ALA A 29 -17.374 1.999 0.780 1.00 0.00 C ATOM 370 O ALA A 29 -18.496 2.456 0.973 1.00 0.00 O ATOM 371 CB ALA A 29 -15.524 2.593 2.350 1.00 0.00 C ATOM 0 H ALA A 29 -14.821 0.397 1.438 1.00 0.00 H new ATOM 0 HA ALA A 29 -17.173 1.309 2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.062 3.506 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.954 2.253 3.214 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.844 2.793 1.522 1.00 0.00 H new ATOM 377 N ALA A 30 -16.841 1.882 -0.432 1.00 0.00 N ATOM 378 CA ALA A 30 -17.549 2.316 -1.630 1.00 0.00 C ATOM 379 C ALA A 30 -18.812 1.488 -1.847 1.00 0.00 C ATOM 380 O ALA A 30 -19.861 2.021 -2.207 1.00 0.00 O ATOM 381 CB ALA A 30 -16.636 2.220 -2.843 1.00 0.00 C ATOM 0 H ALA A 30 -15.917 1.488 -0.610 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.846 3.356 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.176 2.547 -3.732 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.764 2.857 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.313 1.187 -2.974 1.00 0.00 H new