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 Set 1.1: A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.00258) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.137 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -5.090 -5.413 2.072 1.00 0.00 N ATOM 258 CA ALA A 21 -6.100 -4.968 3.022 1.00 0.00 C ATOM 259 C ALA A 21 -6.534 -3.539 2.719 1.00 0.00 C ATOM 260 O ALA A 21 -7.712 -3.198 2.829 1.00 0.00 O ATOM 261 CB ALA A 21 -5.569 -5.076 4.443 1.00 0.00 C ATOM 0 HA ALA A 21 -6.973 -5.614 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.334 -4.740 5.144 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.311 -6.113 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.681 -4.452 4.548 1.00 0.00 H new ATOM 267 N LYS A 22 -5.572 -2.708 2.326 1.00 0.00 N ATOM 268 CA LYS A 22 -5.857 -1.326 1.949 1.00 0.00 C ATOM 269 C LYS A 22 -6.819 -1.283 0.770 1.00 0.00 C ATOM 270 O LYS A 22 -7.641 -0.373 0.654 1.00 0.00 O ATOM 271 CB LYS A 22 -4.565 -0.591 1.594 1.00 0.00 C ATOM 272 CG LYS A 22 -3.951 0.148 2.768 1.00 0.00 C ATOM 273 CD LYS A 22 -2.718 0.927 2.348 1.00 0.00 C ATOM 274 CE LYS A 22 -1.542 0.657 3.273 1.00 0.00 C ATOM 275 NZ LYS A 22 -0.758 1.890 3.539 1.00 0.00 N ATOM 0 H LYS A 22 -4.588 -2.968 2.260 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.322 -0.829 2.801 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.842 -1.309 1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.768 0.120 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.686 0.830 3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.685 -0.564 3.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.447 0.658 1.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.944 1.993 2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.907 0.247 4.215 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.894 -0.097 2.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.035 1.667 4.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.389 2.267 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.370 2.601 3.988 1.00 0.00 H new ATOM 289 N LYS A 23 -6.705 -2.277 -0.104 1.00 0.00 N ATOM 290 CA LYS A 23 -7.612 -2.423 -1.233 1.00 0.00 C ATOM 291 C LYS A 23 -9.057 -2.502 -0.746 1.00 0.00 C ATOM 292 O LYS A 23 -9.914 -1.760 -1.214 1.00 0.00 O ATOM 293 CB LYS A 23 -7.257 -3.680 -2.042 1.00 0.00 C ATOM 294 CG LYS A 23 -8.264 -4.027 -3.133 1.00 0.00 C ATOM 295 CD LYS A 23 -9.054 -5.286 -2.790 1.00 0.00 C ATOM 296 CE LYS A 23 -8.178 -6.528 -2.848 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.086 -7.210 -1.528 1.00 0.00 N ATOM 0 H LYS A 23 -5.986 -2.999 -0.050 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.507 -1.550 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.277 -3.540 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.172 -4.526 -1.359 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.951 -3.193 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.741 -4.171 -4.079 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.482 -5.188 -1.792 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.887 -5.394 -3.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.581 -7.221 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.178 -6.251 -3.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.376 -7.969 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.806 -6.522 -0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.011 -7.617 -1.282 1.00 0.00 H new ATOM 311 N THR A 24 -9.311 -3.391 0.209 1.00 0.00 N ATOM 312 CA THR A 24 -10.653 -3.590 0.741 1.00 0.00 C ATOM 313 C THR A 24 -11.143 -2.356 1.497 1.00 0.00 C ATOM 314 O THR A 24 -12.334 -2.047 1.492 1.00 0.00 O ATOM 315 CB THR A 24 -10.695 -4.815 1.669 1.00 0.00 C ATOM 316 OG1 THR A 24 -9.440 -5.513 1.597 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.829 -5.752 1.274 1.00 0.00 C ATOM 0 H THR A 24 -8.600 -3.988 0.632 1.00 0.00 H new ATOM 0 HA THR A 24 -11.316 -3.761 -0.107 1.00 0.00 H new ATOM 0 HB THR A 24 -10.869 -4.475 2.690 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.465 -6.293 2.190 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.840 -6.612 1.944 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.780 -5.223 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.680 -6.092 0.249 1.00 0.00 H new ATOM 325 N ALA A 25 -10.215 -1.655 2.140 1.00 0.00 N ATOM 326 CA ALA A 25 -10.539 -0.421 2.846 1.00 0.00 C ATOM 327 C ALA A 25 -11.075 0.621 1.871 1.00 0.00 C ATOM 328 O ALA A 25 -12.095 1.263 2.128 1.00 0.00 O ATOM 329 CB ALA A 25 -9.311 0.107 3.577 1.00 0.00 C ATOM 0 H ALA A 25 -9.231 -1.921 2.187 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.314 -0.631 3.583 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.567 1.029 4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.969 -0.636 4.298 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.517 0.307 2.857 1.00 0.00 H new ATOM 335 N ALA A 26 -10.390 0.772 0.745 1.00 0.00 N ATOM 336 CA ALA A 26 -10.815 1.704 -0.291 1.00 0.00 C ATOM 337 C ALA A 26 -12.051 1.174 -1.009 1.00 0.00 C ATOM 338 O ALA A 26 -12.950 1.937 -1.367 1.00 0.00 O ATOM 339 CB ALA A 26 -9.685 1.941 -1.285 1.00 0.00 C ATOM 0 H ALA A 26 -9.536 0.260 0.526 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.069 2.654 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.017 2.639 -2.053 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.823 2.358 -0.764 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.405 0.996 -1.750 1.00 0.00 H new ATOM 345 N ASP A 27 -12.087 -0.138 -1.206 1.00 0.00 N ATOM 346 CA ASP A 27 -13.199 -0.796 -1.888 1.00 0.00 C ATOM 347 C ASP A 27 -14.518 -0.548 -1.166 1.00 0.00 C ATOM 348 O ASP A 27 -15.538 -0.289 -1.800 1.00 0.00 O ATOM 349 CB ASP A 27 -12.944 -2.301 -1.994 1.00 0.00 C ATOM 350 CG ASP A 27 -14.125 -3.052 -2.574 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.282 -3.049 -3.811 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.891 -3.666 -1.797 1.00 0.00 O ATOM 0 H ASP A 27 -11.351 -0.775 -0.900 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.271 -0.370 -2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.066 -2.474 -2.617 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.716 -2.698 -1.005 1.00 0.00 H new ATOM 357 N ALA A 28 -14.483 -0.615 0.161 1.00 0.00 N ATOM 358 CA ALA A 28 -15.670 -0.388 0.980 1.00 0.00 C ATOM 359 C ALA A 28 -16.286 0.978 0.690 1.00 0.00 C ATOM 360 O ALA A 28 -17.503 1.148 0.751 1.00 0.00 O ATOM 361 CB ALA A 28 -15.318 -0.511 2.454 1.00 0.00 C ATOM 0 H ALA A 28 -13.640 -0.826 0.695 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.410 -1.148 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.210 -0.340 3.057 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.931 -1.510 2.654 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.560 0.229 2.710 1.00 0.00 H new ATOM 367 N ALA A 29 -15.442 1.949 0.379 1.00 0.00 N ATOM 368 CA ALA A 29 -15.913 3.279 0.028 1.00 0.00 C ATOM 369 C ALA A 29 -16.345 3.336 -1.436 1.00 0.00 C ATOM 370 O ALA A 29 -17.434 3.812 -1.753 1.00 0.00 O ATOM 371 CB ALA A 29 -14.835 4.315 0.313 1.00 0.00 C ATOM 0 H ALA A 29 -14.428 1.841 0.363 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.783 3.508 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.202 5.306 0.045 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.583 4.296 1.373 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.946 4.086 -0.275 1.00 0.00 H new ATOM 377 N ALA A 30 -15.490 2.824 -2.315 1.00 0.00 N ATOM 378 CA ALA A 30 -15.724 2.889 -3.756 1.00 0.00 C ATOM 379 C ALA A 30 -16.984 2.127 -4.162 1.00 0.00 C ATOM 380 O ALA A 30 -17.824 2.649 -4.896 1.00 0.00 O ATOM 381 CB ALA A 30 -14.515 2.344 -4.502 1.00 0.00 C ATOM 0 H ALA A 30 -14.622 2.356 -2.054 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.875 3.935 -4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.696 2.395 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.636 2.938 -4.254 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.346 1.307 -4.212 1.00 0.00 H new