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+ 170:sc= 0 (180deg=-0.0265) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.021 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.506 -4.311 1.773 1.00 0.00 N ATOM 258 CA ALA A 21 -5.354 -3.882 2.880 1.00 0.00 C ATOM 259 C ALA A 21 -6.133 -2.616 2.534 1.00 0.00 C ATOM 260 O ALA A 21 -7.347 -2.540 2.756 1.00 0.00 O ATOM 261 CB ALA A 21 -4.514 -3.662 4.127 1.00 0.00 C ATOM 0 HA ALA A 21 -6.079 -4.673 3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.157 -3.342 4.947 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.015 -4.592 4.399 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.766 -2.893 3.931 1.00 0.00 H new ATOM 267 N LYS A 22 -5.434 -1.631 1.980 1.00 0.00 N ATOM 268 CA LYS A 22 -6.049 -0.351 1.641 1.00 0.00 C ATOM 269 C LYS A 22 -6.984 -0.491 0.442 1.00 0.00 C ATOM 270 O LYS A 22 -8.082 0.068 0.427 1.00 0.00 O ATOM 271 CB LYS A 22 -4.969 0.688 1.340 1.00 0.00 C ATOM 272 CG LYS A 22 -4.865 1.782 2.389 1.00 0.00 C ATOM 273 CD LYS A 22 -3.852 1.432 3.471 1.00 0.00 C ATOM 274 CE LYS A 22 -2.443 1.851 3.079 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.237 3.320 3.200 1.00 0.00 N ATOM 0 H LYS A 22 -4.441 -1.694 1.756 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.637 -0.021 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.006 0.184 1.256 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.176 1.144 0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.577 2.718 1.911 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.842 1.944 2.844 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.131 1.922 4.403 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.874 0.358 3.657 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.723 1.332 3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.247 1.542 2.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.227 3.539 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.781 3.809 2.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.559 3.640 4.136 1.00 0.00 H new ATOM 289 N LYS A 23 -6.543 -1.253 -0.556 1.00 0.00 N ATOM 290 CA LYS A 23 -7.300 -1.444 -1.793 1.00 0.00 C ATOM 291 C LYS A 23 -8.692 -2.011 -1.515 1.00 0.00 C ATOM 292 O LYS A 23 -9.694 -1.504 -2.024 1.00 0.00 O ATOM 293 CB LYS A 23 -6.519 -2.372 -2.730 1.00 0.00 C ATOM 294 CG LYS A 23 -7.346 -2.986 -3.848 1.00 0.00 C ATOM 295 CD LYS A 23 -6.698 -4.258 -4.373 1.00 0.00 C ATOM 296 CE LYS A 23 -6.168 -4.079 -5.787 1.00 0.00 C ATOM 297 NZ LYS A 23 -4.732 -3.694 -5.802 1.00 0.00 N ATOM 0 H LYS A 23 -5.655 -1.754 -0.532 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.434 -0.473 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.695 -1.811 -3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.078 -3.175 -2.140 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.348 -3.209 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.455 -2.268 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.881 -4.549 -3.713 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.425 -5.070 -4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.300 -5.007 -6.343 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.753 -3.315 -6.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.413 -3.583 -6.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.608 -2.795 -5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.169 -4.435 -5.337 1.00 0.00 H new ATOM 311 N THR A 24 -8.746 -3.055 -0.699 1.00 0.00 N ATOM 312 CA THR A 24 -10.007 -3.702 -0.367 1.00 0.00 C ATOM 313 C THR A 24 -10.845 -2.836 0.578 1.00 0.00 C ATOM 314 O THR A 24 -12.076 -2.856 0.528 1.00 0.00 O ATOM 315 CB THR A 24 -9.765 -5.082 0.275 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.534 -5.639 -0.215 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.914 -6.032 -0.032 1.00 0.00 C ATOM 0 H THR A 24 -7.929 -3.472 -0.254 1.00 0.00 H new ATOM 0 HA THR A 24 -10.557 -3.834 -1.298 1.00 0.00 H new ATOM 0 HB THR A 24 -9.703 -4.951 1.355 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.384 -6.515 0.198 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.720 -6.999 0.432 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.842 -5.620 0.363 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.003 -6.158 -1.111 1.00 0.00 H new ATOM 325 N ALA A 25 -10.172 -2.060 1.422 1.00 0.00 N ATOM 326 CA ALA A 25 -10.855 -1.206 2.385 1.00 0.00 C ATOM 327 C ALA A 25 -11.668 -0.129 1.679 1.00 0.00 C ATOM 328 O ALA A 25 -12.840 0.087 2.001 1.00 0.00 O ATOM 329 CB ALA A 25 -9.853 -0.567 3.331 1.00 0.00 C ATOM 0 H ALA A 25 -9.154 -2.006 1.458 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.539 -1.829 2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.379 0.068 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.312 -1.346 3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.147 0.036 2.760 1.00 0.00 H new ATOM 335 N ALA A 26 -11.042 0.526 0.708 1.00 0.00 N ATOM 336 CA ALA A 26 -11.687 1.593 -0.046 1.00 0.00 C ATOM 337 C ALA A 26 -12.900 1.070 -0.806 1.00 0.00 C ATOM 338 O ALA A 26 -13.932 1.735 -0.882 1.00 0.00 O ATOM 339 CB ALA A 26 -10.692 2.230 -1.008 1.00 0.00 C ATOM 0 H ALA A 26 -10.081 0.334 0.423 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.032 2.349 0.659 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.184 3.026 -1.566 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.856 2.645 -0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.322 1.475 -1.702 1.00 0.00 H new ATOM 345 N ASP A 27 -12.776 -0.136 -1.345 1.00 0.00 N ATOM 346 CA ASP A 27 -13.843 -0.736 -2.140 1.00 0.00 C ATOM 347 C ASP A 27 -15.104 -0.938 -1.307 1.00 0.00 C ATOM 348 O ASP A 27 -16.213 -0.639 -1.750 1.00 0.00 O ATOM 349 CB ASP A 27 -13.386 -2.076 -2.718 1.00 0.00 C ATOM 350 CG ASP A 27 -14.024 -2.374 -4.058 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.183 -1.440 -4.870 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.355 -3.551 -4.313 1.00 0.00 O ATOM 0 H ASP A 27 -11.946 -0.720 -1.247 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.075 -0.052 -2.956 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.302 -2.070 -2.828 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.631 -2.874 -2.017 1.00 0.00 H new ATOM 357 N ALA A 28 -14.925 -1.437 -0.092 1.00 0.00 N ATOM 358 CA ALA A 28 -16.048 -1.709 0.796 1.00 0.00 C ATOM 359 C ALA A 28 -16.559 -0.430 1.454 1.00 0.00 C ATOM 360 O ALA A 28 -17.719 -0.351 1.860 1.00 0.00 O ATOM 361 CB ALA A 28 -15.648 -2.726 1.855 1.00 0.00 C ATOM 0 H ALA A 28 -14.012 -1.662 0.302 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.858 -2.122 0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.496 -2.920 2.512 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.344 -3.654 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.817 -2.333 2.441 1.00 0.00 H new ATOM 367 N ALA A 29 -15.693 0.573 1.544 1.00 0.00 N ATOM 368 CA ALA A 29 -16.031 1.827 2.213 1.00 0.00 C ATOM 369 C ALA A 29 -17.124 2.588 1.467 1.00 0.00 C ATOM 370 O ALA A 29 -17.940 3.277 2.083 1.00 0.00 O ATOM 371 CB ALA A 29 -14.793 2.699 2.365 1.00 0.00 C ATOM 0 H ALA A 29 -14.748 0.543 1.161 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.415 1.578 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.062 3.629 2.865 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.047 2.171 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.382 2.922 1.380 1.00 0.00 H new ATOM 377 N ALA A 30 -17.147 2.449 0.147 1.00 0.00 N ATOM 378 CA ALA A 30 -18.127 3.138 -0.687 1.00 0.00 C ATOM 379 C ALA A 30 -19.548 2.677 -0.369 1.00 0.00 C ATOM 380 O ALA A 30 -20.500 3.454 -0.449 1.00 0.00 O ATOM 381 CB ALA A 30 -17.810 2.909 -2.157 1.00 0.00 C ATOM 0 H ALA A 30 -16.494 1.862 -0.372 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.069 4.205 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -18.546 3.426 -2.773 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.815 3.295 -2.379 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.842 1.841 -2.374 1.00 0.00 H new