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= 0.172 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.600 -4.369 1.944 1.00 0.00 N ATOM 258 CA ALA A 21 -5.605 -4.110 2.972 1.00 0.00 C ATOM 259 C ALA A 21 -6.279 -2.755 2.753 1.00 0.00 C ATOM 260 O ALA A 21 -7.461 -2.578 3.052 1.00 0.00 O ATOM 261 CB ALA A 21 -4.974 -4.171 4.357 1.00 0.00 C ATOM 0 HA ALA A 21 -6.370 -4.883 2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.735 -3.976 5.112 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.547 -5.161 4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.188 -3.420 4.432 1.00 0.00 H new ATOM 267 N LYS A 22 -5.520 -1.804 2.227 1.00 0.00 N ATOM 268 CA LYS A 22 -6.049 -0.480 1.918 1.00 0.00 C ATOM 269 C LYS A 22 -6.933 -0.538 0.676 1.00 0.00 C ATOM 270 O LYS A 22 -7.907 0.209 0.553 1.00 0.00 O ATOM 271 CB LYS A 22 -4.905 0.509 1.702 1.00 0.00 C ATOM 272 CG LYS A 22 -4.709 1.473 2.860 1.00 0.00 C ATOM 273 CD LYS A 22 -3.324 1.338 3.471 1.00 0.00 C ATOM 274 CE LYS A 22 -3.398 0.862 4.912 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.134 1.966 5.876 1.00 0.00 N ATOM 0 H LYS A 22 -4.532 -1.924 2.004 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.652 -0.142 2.761 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.981 -0.046 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.096 1.080 0.793 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.856 2.495 2.512 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.464 1.284 3.623 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.733 0.635 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.811 2.299 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.384 0.440 5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.673 0.063 5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.194 1.600 6.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.183 2.352 5.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.841 2.718 5.745 1.00 0.00 H new ATOM 289 N LYS A 23 -6.583 -1.436 -0.236 1.00 0.00 N ATOM 290 CA LYS A 23 -7.355 -1.648 -1.451 1.00 0.00 C ATOM 291 C LYS A 23 -8.766 -2.080 -1.107 1.00 0.00 C ATOM 292 O LYS A 23 -9.744 -1.480 -1.548 1.00 0.00 O ATOM 293 CB LYS A 23 -6.711 -2.740 -2.295 1.00 0.00 C ATOM 294 CG LYS A 23 -5.882 -2.224 -3.441 1.00 0.00 C ATOM 295 CD LYS A 23 -6.113 -3.054 -4.692 1.00 0.00 C ATOM 296 CE LYS A 23 -5.598 -4.475 -4.524 1.00 0.00 C ATOM 297 NZ LYS A 23 -6.700 -5.476 -4.538 1.00 0.00 N ATOM 0 H LYS A 23 -5.761 -2.034 -0.154 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.379 -0.711 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.081 -3.356 -1.653 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.494 -3.388 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.135 -1.182 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.826 -2.250 -3.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.178 -3.077 -4.922 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.614 -2.583 -5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.893 -4.701 -5.324 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.050 -4.553 -3.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.304 -6.430 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.360 -5.277 -3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.207 -5.421 -5.444 1.00 0.00 H new ATOM 311 N THR A 24 -8.850 -3.127 -0.309 1.00 0.00 N ATOM 312 CA THR A 24 -10.130 -3.659 0.137 1.00 0.00 C ATOM 313 C THR A 24 -10.898 -2.636 0.977 1.00 0.00 C ATOM 314 O THR A 24 -12.128 -2.597 0.949 1.00 0.00 O ATOM 315 CB THR A 24 -9.939 -4.949 0.948 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.580 -5.390 0.850 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.866 -6.039 0.442 1.00 0.00 C ATOM 0 H THR A 24 -8.040 -3.633 0.049 1.00 0.00 H new ATOM 0 HA THR A 24 -10.712 -3.884 -0.757 1.00 0.00 H new ATOM 0 HB THR A 24 -10.179 -4.740 1.991 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.464 -6.212 1.371 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.716 -6.945 1.029 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.901 -5.711 0.539 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.648 -6.245 -0.606 1.00 0.00 H new ATOM 325 N ALA A 25 -10.166 -1.808 1.714 1.00 0.00 N ATOM 326 CA ALA A 25 -10.779 -0.747 2.506 1.00 0.00 C ATOM 327 C ALA A 25 -11.452 0.272 1.596 1.00 0.00 C ATOM 328 O ALA A 25 -12.576 0.708 1.850 1.00 0.00 O ATOM 329 CB ALA A 25 -9.741 -0.072 3.389 1.00 0.00 C ATOM 0 H ALA A 25 -9.149 -1.850 1.780 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.539 -1.191 3.150 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.217 0.716 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.303 -0.808 4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.958 0.360 2.765 1.00 0.00 H new ATOM 335 N ALA A 26 -10.759 0.640 0.527 1.00 0.00 N ATOM 336 CA ALA A 26 -11.304 1.562 -0.461 1.00 0.00 C ATOM 337 C ALA A 26 -12.447 0.912 -1.224 1.00 0.00 C ATOM 338 O ALA A 26 -13.467 1.541 -1.497 1.00 0.00 O ATOM 339 CB ALA A 26 -10.216 2.005 -1.424 1.00 0.00 C ATOM 0 H ALA A 26 -9.815 0.313 0.321 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.690 2.438 0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.637 2.693 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.422 2.505 -0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.808 1.134 -1.937 1.00 0.00 H new ATOM 345 N ASP A 27 -12.265 -0.360 -1.548 1.00 0.00 N ATOM 346 CA ASP A 27 -13.264 -1.124 -2.283 1.00 0.00 C ATOM 347 C ASP A 27 -14.562 -1.232 -1.491 1.00 0.00 C ATOM 348 O ASP A 27 -15.645 -1.032 -2.032 1.00 0.00 O ATOM 349 CB ASP A 27 -12.725 -2.518 -2.594 1.00 0.00 C ATOM 350 CG ASP A 27 -13.537 -3.241 -3.649 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.284 -2.582 -4.398 1.00 0.00 O ATOM 352 OD2 ASP A 27 -13.421 -4.482 -3.742 1.00 0.00 O ATOM 0 H ASP A 27 -11.426 -0.889 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.477 -0.602 -3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.692 -2.436 -2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.716 -3.111 -1.680 1.00 0.00 H new ATOM 357 N ALA A 28 -14.444 -1.543 -0.203 1.00 0.00 N ATOM 358 CA ALA A 28 -15.610 -1.668 0.664 1.00 0.00 C ATOM 359 C ALA A 28 -16.351 -0.339 0.789 1.00 0.00 C ATOM 360 O ALA A 28 -17.584 -0.299 0.765 1.00 0.00 O ATOM 361 CB ALA A 28 -15.197 -2.178 2.033 1.00 0.00 C ATOM 0 H ALA A 28 -13.552 -1.713 0.263 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.291 -2.389 0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.078 -2.266 2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.724 -3.155 1.930 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.492 -1.480 2.484 1.00 0.00 H new ATOM 367 N ALA A 29 -15.594 0.746 0.908 1.00 0.00 N ATOM 368 CA ALA A 29 -16.175 2.082 0.998 1.00 0.00 C ATOM 369 C ALA A 29 -16.898 2.444 -0.294 1.00 0.00 C ATOM 370 O ALA A 29 -17.954 3.080 -0.273 1.00 0.00 O ATOM 371 CB ALA A 29 -15.095 3.107 1.309 1.00 0.00 C ATOM 0 H ALA A 29 -14.575 0.727 0.945 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.904 2.087 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.542 4.099 1.373 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.622 2.860 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.346 3.098 0.517 1.00 0.00 H new ATOM 377 N ALA A 30 -16.323 2.026 -1.416 1.00 0.00 N ATOM 378 CA ALA A 30 -16.918 2.266 -2.726 1.00 0.00 C ATOM 379 C ALA A 30 -18.131 1.371 -2.947 1.00 0.00 C ATOM 380 O ALA A 30 -19.113 1.782 -3.565 1.00 0.00 O ATOM 381 CB ALA A 30 -15.893 2.041 -3.828 1.00 0.00 C ATOM 0 H ALA A 30 -15.440 1.516 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.247 3.305 -2.759 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.355 2.225 -4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.055 2.724 -3.690 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.534 1.013 -3.786 1.00 0.00 H new