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= 0.0613 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.224 -3.434 0.121 1.00 0.00 N ATOM 258 CA ALA A 21 -5.172 -2.603 0.862 1.00 0.00 C ATOM 259 C ALA A 21 -5.800 -1.534 -0.022 1.00 0.00 C ATOM 260 O ALA A 21 -6.924 -1.103 0.218 1.00 0.00 O ATOM 261 CB ALA A 21 -4.481 -1.957 2.057 1.00 0.00 C ATOM 0 HA ALA A 21 -5.974 -3.252 1.215 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.196 -1.341 2.601 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.095 -2.733 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.657 -1.334 1.708 1.00 0.00 H new ATOM 267 N LYS A 22 -5.067 -1.108 -1.048 1.00 0.00 N ATOM 268 CA LYS A 22 -5.569 -0.108 -1.985 1.00 0.00 C ATOM 269 C LYS A 22 -6.851 -0.589 -2.659 1.00 0.00 C ATOM 270 O LYS A 22 -7.708 0.211 -3.033 1.00 0.00 O ATOM 271 CB LYS A 22 -4.513 0.204 -3.045 1.00 0.00 C ATOM 272 CG LYS A 22 -4.001 1.635 -2.999 1.00 0.00 C ATOM 273 CD LYS A 22 -2.653 1.723 -2.299 1.00 0.00 C ATOM 274 CE LYS A 22 -2.711 2.638 -1.085 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.609 1.877 0.190 1.00 0.00 N ATOM 0 H LYS A 22 -4.124 -1.440 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.791 0.799 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.672 -0.477 -2.918 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.934 0.010 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.911 2.023 -4.014 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.724 2.265 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.337 0.727 -1.990 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.903 2.092 -2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.901 3.365 -1.139 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.645 3.200 -1.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.653 2.537 0.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.397 1.201 0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.707 1.361 0.215 1.00 0.00 H new ATOM 289 N LYS A 23 -6.976 -1.900 -2.821 1.00 0.00 N ATOM 290 CA LYS A 23 -8.177 -2.481 -3.399 1.00 0.00 C ATOM 291 C LYS A 23 -9.257 -2.653 -2.332 1.00 0.00 C ATOM 292 O LYS A 23 -10.421 -2.307 -2.550 1.00 0.00 O ATOM 293 CB LYS A 23 -7.861 -3.832 -4.046 1.00 0.00 C ATOM 294 CG LYS A 23 -8.838 -4.226 -5.139 1.00 0.00 C ATOM 295 CD LYS A 23 -8.380 -3.727 -6.499 1.00 0.00 C ATOM 296 CE LYS A 23 -9.379 -4.087 -7.587 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.160 -5.464 -8.105 1.00 0.00 N ATOM 0 H LYS A 23 -6.261 -2.579 -2.560 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.548 -1.802 -4.167 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.855 -3.799 -4.464 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.860 -4.603 -3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.940 -5.311 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.823 -3.818 -4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.249 -2.645 -6.466 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.408 -4.158 -6.738 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.392 -4.004 -7.192 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.297 -3.373 -8.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.861 -5.672 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.203 -5.536 -8.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.264 -6.148 -7.328 1.00 0.00 H new ATOM 311 N THR A 24 -8.854 -3.174 -1.176 1.00 0.00 N ATOM 312 CA THR A 24 -9.778 -3.465 -0.082 1.00 0.00 C ATOM 313 C THR A 24 -10.362 -2.195 0.537 1.00 0.00 C ATOM 314 O THR A 24 -11.393 -2.242 1.215 1.00 0.00 O ATOM 315 CB THR A 24 -9.073 -4.280 1.014 1.00 0.00 C ATOM 316 OG1 THR A 24 -7.832 -4.801 0.510 1.00 0.00 O ATOM 317 CG2 THR A 24 -9.961 -5.418 1.482 1.00 0.00 C ATOM 0 H THR A 24 -7.882 -3.406 -0.971 1.00 0.00 H new ATOM 0 HA THR A 24 -10.598 -4.043 -0.509 1.00 0.00 H new ATOM 0 HB THR A 24 -8.870 -3.626 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.385 -5.318 1.212 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.447 -5.985 2.258 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.890 -5.013 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.185 -6.074 0.641 1.00 0.00 H new ATOM 325 N ALA A 25 -9.700 -1.072 0.296 1.00 0.00 N ATOM 326 CA ALA A 25 -10.121 0.220 0.834 1.00 0.00 C ATOM 327 C ALA A 25 -11.592 0.505 0.538 1.00 0.00 C ATOM 328 O ALA A 25 -12.356 0.854 1.442 1.00 0.00 O ATOM 329 CB ALA A 25 -9.251 1.328 0.263 1.00 0.00 C ATOM 0 H ALA A 25 -8.857 -1.028 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.002 0.184 1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.571 2.288 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.210 1.149 0.533 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.347 1.343 -0.823 1.00 0.00 H new ATOM 335 N ALA A 26 -11.988 0.335 -0.721 1.00 0.00 N ATOM 336 CA ALA A 26 -13.364 0.599 -1.138 1.00 0.00 C ATOM 337 C ALA A 26 -14.353 -0.302 -0.403 1.00 0.00 C ATOM 338 O ALA A 26 -15.488 0.093 -0.133 1.00 0.00 O ATOM 339 CB ALA A 26 -13.507 0.417 -2.641 1.00 0.00 C ATOM 0 H ALA A 26 -11.375 0.015 -1.471 1.00 0.00 H new ATOM 0 HA ALA A 26 -13.595 1.633 -0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -14.537 0.617 -2.935 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.841 1.109 -3.156 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -13.245 -0.606 -2.910 1.00 0.00 H new ATOM 345 N ASP A 27 -13.920 -1.512 -0.076 1.00 0.00 N ATOM 346 CA ASP A 27 -14.778 -2.466 0.615 1.00 0.00 C ATOM 347 C ASP A 27 -14.860 -2.126 2.100 1.00 0.00 C ATOM 348 O ASP A 27 -15.949 -2.020 2.667 1.00 0.00 O ATOM 349 CB ASP A 27 -14.262 -3.896 0.434 1.00 0.00 C ATOM 350 CG ASP A 27 -15.386 -4.911 0.375 1.00 0.00 C ATOM 351 OD1 ASP A 27 -15.888 -5.317 1.446 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.774 -5.305 -0.743 1.00 0.00 O ATOM 0 H ASP A 27 -12.981 -1.856 -0.278 1.00 0.00 H new ATOM 0 HA ASP A 27 -15.775 -2.401 0.179 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.674 -3.954 -0.482 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.593 -4.145 1.258 1.00 0.00 H new ATOM 357 N ALA A 28 -13.699 -1.926 2.712 1.00 0.00 N ATOM 358 CA ALA A 28 -13.608 -1.626 4.136 1.00 0.00 C ATOM 359 C ALA A 28 -14.341 -0.330 4.483 1.00 0.00 C ATOM 360 O ALA A 28 -14.939 -0.216 5.554 1.00 0.00 O ATOM 361 CB ALA A 28 -12.150 -1.535 4.556 1.00 0.00 C ATOM 0 H ALA A 28 -12.797 -1.967 2.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -14.090 -2.437 4.683 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -12.091 -1.311 5.621 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.654 -2.485 4.358 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -11.657 -0.744 3.991 1.00 0.00 H new ATOM 367 N ALA A 29 -14.294 0.634 3.572 1.00 0.00 N ATOM 368 CA ALA A 29 -14.958 1.919 3.775 1.00 0.00 C ATOM 369 C ALA A 29 -16.466 1.745 3.926 1.00 0.00 C ATOM 370 O ALA A 29 -17.091 2.365 4.784 1.00 0.00 O ATOM 371 CB ALA A 29 -14.654 2.859 2.619 1.00 0.00 C ATOM 0 H ALA A 29 -13.802 0.551 2.682 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.573 2.352 4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.155 3.813 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.578 3.021 2.555 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.010 2.418 1.688 1.00 0.00 H new ATOM 377 N ALA A 30 -17.041 0.882 3.100 1.00 0.00 N ATOM 378 CA ALA A 30 -18.478 0.645 3.127 1.00 0.00 C ATOM 379 C ALA A 30 -18.866 -0.254 4.295 1.00 0.00 C ATOM 380 O ALA A 30 -19.972 -0.154 4.825 1.00 0.00 O ATOM 381 CB ALA A 30 -18.935 0.031 1.814 1.00 0.00 C ATOM 0 H ALA A 30 -16.535 0.335 2.403 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.976 1.605 3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -20.011 -0.141 1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -18.702 0.710 0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -18.421 -0.917 1.657 1.00 0.00 H new