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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 164:sc= 1.3 (180deg=1.17) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.570 -4.954 1.637 1.00 0.00 N ATOM 258 CA ALA A 21 -5.583 -4.667 2.644 1.00 0.00 C ATOM 259 C ALA A 21 -6.211 -3.294 2.411 1.00 0.00 C ATOM 260 O ALA A 21 -7.365 -3.053 2.772 1.00 0.00 O ATOM 261 CB ALA A 21 -4.974 -4.750 4.036 1.00 0.00 C ATOM 0 HA ALA A 21 -6.373 -5.414 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.739 -4.534 4.781 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.579 -5.753 4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.166 -4.023 4.124 1.00 0.00 H new ATOM 267 N LYS A 22 -5.442 -2.390 1.813 1.00 0.00 N ATOM 268 CA LYS A 22 -5.935 -1.057 1.492 1.00 0.00 C ATOM 269 C LYS A 22 -7.028 -1.134 0.433 1.00 0.00 C ATOM 270 O LYS A 22 -7.976 -0.348 0.446 1.00 0.00 O ATOM 271 CB LYS A 22 -4.789 -0.170 1.001 1.00 0.00 C ATOM 272 CG LYS A 22 -4.569 1.068 1.853 1.00 0.00 C ATOM 273 CD LYS A 22 -3.667 0.774 3.038 1.00 0.00 C ATOM 274 CE LYS A 22 -4.046 1.614 4.245 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.458 0.776 5.401 1.00 0.00 N ATOM 0 H LYS A 22 -4.473 -2.557 1.541 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.356 -0.618 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.870 -0.756 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.992 0.137 -0.025 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.126 1.856 1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.529 1.441 2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.733 -0.284 3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.630 0.972 2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.199 2.237 4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.861 2.287 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.708 1.389 6.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.282 0.200 5.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.673 0.152 5.675 1.00 0.00 H new ATOM 289 N LYS A 23 -6.896 -2.097 -0.472 1.00 0.00 N ATOM 290 CA LYS A 23 -7.885 -2.309 -1.519 1.00 0.00 C ATOM 291 C LYS A 23 -9.222 -2.717 -0.911 1.00 0.00 C ATOM 292 O LYS A 23 -10.272 -2.225 -1.316 1.00 0.00 O ATOM 293 CB LYS A 23 -7.401 -3.383 -2.499 1.00 0.00 C ATOM 294 CG LYS A 23 -8.284 -3.534 -3.727 1.00 0.00 C ATOM 295 CD LYS A 23 -9.223 -4.723 -3.598 1.00 0.00 C ATOM 296 CE LYS A 23 -9.728 -5.186 -4.954 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.211 -5.196 -5.023 1.00 0.00 N ATOM 0 H LYS A 23 -6.109 -2.746 -0.500 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.019 -1.374 -2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.388 -3.140 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.350 -4.340 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.866 -2.624 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.660 -3.657 -4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.705 -5.544 -3.102 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.069 -4.452 -2.967 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.334 -4.531 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.349 -6.187 -5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.512 -5.250 -6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.577 -6.020 -4.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.584 -4.325 -4.595 1.00 0.00 H new ATOM 311 N THR A 24 -9.169 -3.609 0.071 1.00 0.00 N ATOM 312 CA THR A 24 -10.369 -4.085 0.745 1.00 0.00 C ATOM 313 C THR A 24 -11.093 -2.936 1.445 1.00 0.00 C ATOM 314 O THR A 24 -12.325 -2.874 1.453 1.00 0.00 O ATOM 315 CB THR A 24 -10.019 -5.177 1.771 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.694 -5.672 1.520 1.00 0.00 O ATOM 317 CG2 THR A 24 -11.018 -6.319 1.703 1.00 0.00 C ATOM 0 H THR A 24 -8.302 -4.019 0.419 1.00 0.00 H new ATOM 0 HA THR A 24 -11.030 -4.507 -0.012 1.00 0.00 H new ATOM 0 HB THR A 24 -10.061 -4.741 2.769 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.474 -6.366 2.176 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.751 -7.080 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.018 -5.941 1.919 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.003 -6.757 0.705 1.00 0.00 H new ATOM 325 N ALA A 25 -10.320 -2.020 2.018 1.00 0.00 N ATOM 326 CA ALA A 25 -10.882 -0.844 2.663 1.00 0.00 C ATOM 327 C ALA A 25 -11.488 0.095 1.626 1.00 0.00 C ATOM 328 O ALA A 25 -12.615 0.571 1.783 1.00 0.00 O ATOM 329 CB ALA A 25 -9.813 -0.126 3.470 1.00 0.00 C ATOM 0 H ALA A 25 -9.302 -2.071 2.048 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.674 -1.164 3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.247 0.753 3.948 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.421 -0.798 4.233 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.004 0.183 2.808 1.00 0.00 H new ATOM 335 N ALA A 26 -10.744 0.335 0.552 1.00 0.00 N ATOM 336 CA ALA A 26 -11.188 1.222 -0.515 1.00 0.00 C ATOM 337 C ALA A 26 -12.421 0.660 -1.215 1.00 0.00 C ATOM 338 O ALA A 26 -13.254 1.408 -1.720 1.00 0.00 O ATOM 339 CB ALA A 26 -10.063 1.452 -1.516 1.00 0.00 C ATOM 0 H ALA A 26 -9.824 -0.076 0.398 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.460 2.179 -0.071 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.410 2.117 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.212 1.906 -1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.761 0.499 -1.950 1.00 0.00 H new ATOM 345 N ASP A 27 -12.521 -0.664 -1.248 1.00 0.00 N ATOM 346 CA ASP A 27 -13.674 -1.345 -1.831 1.00 0.00 C ATOM 347 C ASP A 27 -14.955 -0.937 -1.114 1.00 0.00 C ATOM 348 O ASP A 27 -15.966 -0.623 -1.746 1.00 0.00 O ATOM 349 CB ASP A 27 -13.491 -2.863 -1.733 1.00 0.00 C ATOM 350 CG ASP A 27 -13.379 -3.530 -3.088 1.00 0.00 C ATOM 351 OD1 ASP A 27 -12.493 -3.147 -3.878 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.169 -4.460 -3.364 1.00 0.00 O ATOM 0 H ASP A 27 -11.811 -1.293 -0.874 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.751 -1.057 -2.879 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.595 -3.079 -1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.334 -3.292 -1.191 1.00 0.00 H new ATOM 357 N ALA A 28 -14.895 -0.926 0.211 1.00 0.00 N ATOM 358 CA ALA A 28 -16.045 -0.565 1.027 1.00 0.00 C ATOM 359 C ALA A 28 -16.231 0.948 1.067 1.00 0.00 C ATOM 360 O ALA A 28 -17.359 1.447 1.077 1.00 0.00 O ATOM 361 CB ALA A 28 -15.885 -1.116 2.437 1.00 0.00 C ATOM 0 H ALA A 28 -14.059 -1.164 0.744 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.935 -1.005 0.576 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.752 -0.839 3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.804 -2.202 2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.984 -0.702 2.889 1.00 0.00 H new ATOM 367 N ALA A 29 -15.116 1.675 1.088 1.00 0.00 N ATOM 368 CA ALA A 29 -15.145 3.132 1.129 1.00 0.00 C ATOM 369 C ALA A 29 -15.783 3.705 -0.132 1.00 0.00 C ATOM 370 O ALA A 29 -16.496 4.707 -0.078 1.00 0.00 O ATOM 371 CB ALA A 29 -13.739 3.684 1.310 1.00 0.00 C ATOM 0 H ALA A 29 -14.178 1.275 1.077 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.754 3.434 1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.777 4.773 1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.319 3.311 2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.113 3.364 0.477 1.00 0.00 H new ATOM 377 N ALA A 30 -15.524 3.062 -1.264 1.00 0.00 N ATOM 378 CA ALA A 30 -16.099 3.487 -2.533 1.00 0.00 C ATOM 379 C ALA A 30 -17.585 3.153 -2.593 1.00 0.00 C ATOM 380 O ALA A 30 -18.388 3.947 -3.085 1.00 0.00 O ATOM 381 CB ALA A 30 -15.363 2.839 -3.695 1.00 0.00 C ATOM 0 H ALA A 30 -14.919 2.244 -1.329 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.988 4.569 -2.611 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.806 3.168 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.313 3.129 -3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.442 1.755 -3.616 1.00 0.00 H new