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+ -140:sc= 1.28 (180deg=0.178) USER MOD Single : A 24 THR OG1 : rot 81:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.121 -3.607 1.663 1.00 0.00 N ATOM 258 CA ALA A 21 -5.007 -3.426 2.805 1.00 0.00 C ATOM 259 C ALA A 21 -5.839 -2.160 2.642 1.00 0.00 C ATOM 260 O ALA A 21 -7.009 -2.116 3.021 1.00 0.00 O ATOM 261 CB ALA A 21 -4.205 -3.372 4.100 1.00 0.00 C ATOM 0 HA ALA A 21 -5.684 -4.279 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.883 -3.236 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.653 -4.303 4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.505 -2.538 4.060 1.00 0.00 H new ATOM 267 N LYS A 22 -5.229 -1.136 2.058 1.00 0.00 N ATOM 268 CA LYS A 22 -5.913 0.130 1.815 1.00 0.00 C ATOM 269 C LYS A 22 -7.027 -0.039 0.785 1.00 0.00 C ATOM 270 O LYS A 22 -8.048 0.651 0.834 1.00 0.00 O ATOM 271 CB LYS A 22 -4.918 1.183 1.330 1.00 0.00 C ATOM 272 CG LYS A 22 -3.773 1.432 2.295 1.00 0.00 C ATOM 273 CD LYS A 22 -3.719 2.886 2.726 1.00 0.00 C ATOM 274 CE LYS A 22 -2.722 3.674 1.895 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.178 4.835 2.642 1.00 0.00 N ATOM 0 H LYS A 22 -4.259 -1.157 1.743 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.357 0.459 2.755 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.510 0.869 0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.448 2.120 1.160 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.889 0.795 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.830 1.156 1.823 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.709 3.333 2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.444 2.945 3.779 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.904 3.020 1.593 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.205 4.023 0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.501 5.348 2.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.956 5.472 2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.695 4.500 3.500 1.00 0.00 H new ATOM 289 N LYS A 23 -6.822 -0.968 -0.141 1.00 0.00 N ATOM 290 CA LYS A 23 -7.791 -1.231 -1.196 1.00 0.00 C ATOM 291 C LYS A 23 -9.089 -1.779 -0.610 1.00 0.00 C ATOM 292 O LYS A 23 -10.178 -1.385 -1.022 1.00 0.00 O ATOM 293 CB LYS A 23 -7.205 -2.210 -2.219 1.00 0.00 C ATOM 294 CG LYS A 23 -8.245 -3.073 -2.921 1.00 0.00 C ATOM 295 CD LYS A 23 -7.981 -3.168 -4.413 1.00 0.00 C ATOM 296 CE LYS A 23 -9.263 -3.016 -5.214 1.00 0.00 C ATOM 297 NZ LYS A 23 -10.088 -4.252 -5.182 1.00 0.00 N ATOM 0 H LYS A 23 -5.988 -1.554 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.017 -0.293 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.650 -1.646 -2.969 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.489 -2.860 -1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.242 -4.073 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.238 -2.656 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.272 -2.395 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.519 -4.128 -4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.842 -2.183 -4.817 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.018 -2.770 -6.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.499 -4.419 -6.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.491 -5.061 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.852 -4.142 -4.485 1.00 0.00 H new ATOM 311 N THR A 24 -8.960 -2.669 0.371 1.00 0.00 N ATOM 312 CA THR A 24 -10.117 -3.294 1.008 1.00 0.00 C ATOM 313 C THR A 24 -11.063 -2.255 1.611 1.00 0.00 C ATOM 314 O THR A 24 -12.281 -2.429 1.591 1.00 0.00 O ATOM 315 CB THR A 24 -9.671 -4.275 2.106 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.241 -4.407 2.080 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.317 -5.639 1.910 1.00 0.00 C ATOM 0 H THR A 24 -8.061 -2.975 0.744 1.00 0.00 H new ATOM 0 HA THR A 24 -10.653 -3.838 0.230 1.00 0.00 H new ATOM 0 HB THR A 24 -9.987 -3.881 3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.834 -3.647 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.986 -6.315 2.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.401 -5.537 1.951 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.027 -6.043 0.940 1.00 0.00 H new ATOM 325 N ALA A 25 -10.495 -1.168 2.123 1.00 0.00 N ATOM 326 CA ALA A 25 -11.289 -0.103 2.730 1.00 0.00 C ATOM 327 C ALA A 25 -12.149 0.606 1.686 1.00 0.00 C ATOM 328 O ALA A 25 -13.311 0.932 1.937 1.00 0.00 O ATOM 329 CB ALA A 25 -10.382 0.895 3.435 1.00 0.00 C ATOM 0 H ALA A 25 -9.489 -1.000 2.130 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.955 -0.555 3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.987 1.683 3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.816 0.385 4.214 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.692 1.333 2.713 1.00 0.00 H new ATOM 335 N ALA A 26 -11.574 0.832 0.511 1.00 0.00 N ATOM 336 CA ALA A 26 -12.290 1.484 -0.580 1.00 0.00 C ATOM 337 C ALA A 26 -13.256 0.508 -1.241 1.00 0.00 C ATOM 338 O ALA A 26 -14.364 0.880 -1.637 1.00 0.00 O ATOM 339 CB ALA A 26 -11.309 2.035 -1.605 1.00 0.00 C ATOM 0 H ALA A 26 -10.613 0.573 0.289 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.864 2.314 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.859 2.518 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.653 2.763 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.711 1.219 -2.011 1.00 0.00 H new ATOM 345 N ASP A 27 -12.822 -0.743 -1.340 1.00 0.00 N ATOM 346 CA ASP A 27 -13.626 -1.813 -1.925 1.00 0.00 C ATOM 347 C ASP A 27 -14.933 -1.992 -1.160 1.00 0.00 C ATOM 348 O ASP A 27 -16.006 -2.090 -1.755 1.00 0.00 O ATOM 349 CB ASP A 27 -12.839 -3.127 -1.913 1.00 0.00 C ATOM 350 CG ASP A 27 -13.154 -4.017 -3.099 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.326 -4.067 -3.523 1.00 0.00 O ATOM 352 OD2 ASP A 27 -12.231 -4.689 -3.609 1.00 0.00 O ATOM 0 H ASP A 27 -11.903 -1.046 -1.017 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.860 -1.539 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.772 -2.905 -1.906 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.058 -3.667 -0.992 1.00 0.00 H new ATOM 357 N ALA A 28 -14.830 -2.019 0.164 1.00 0.00 N ATOM 358 CA ALA A 28 -15.994 -2.192 1.027 1.00 0.00 C ATOM 359 C ALA A 28 -17.017 -1.079 0.813 1.00 0.00 C ATOM 360 O ALA A 28 -18.224 -1.323 0.823 1.00 0.00 O ATOM 361 CB ALA A 28 -15.563 -2.244 2.485 1.00 0.00 C ATOM 0 H ALA A 28 -13.947 -1.923 0.666 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.471 -3.136 0.764 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.440 -2.373 3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.881 -3.082 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.058 -1.314 2.749 1.00 0.00 H new ATOM 367 N ALA A 29 -16.526 0.138 0.602 1.00 0.00 N ATOM 368 CA ALA A 29 -17.393 1.294 0.403 1.00 0.00 C ATOM 369 C ALA A 29 -18.205 1.155 -0.882 1.00 0.00 C ATOM 370 O ALA A 29 -19.398 1.460 -0.910 1.00 0.00 O ATOM 371 CB ALA A 29 -16.568 2.573 0.373 1.00 0.00 C ATOM 0 H ALA A 29 -15.529 0.350 0.564 1.00 0.00 H new ATOM 0 HA ALA A 29 -18.090 1.344 1.239 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -17.227 3.428 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -16.036 2.685 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.849 2.523 -0.444 1.00 0.00 H new ATOM 377 N ALA A 30 -17.555 0.679 -1.937 1.00 0.00 N ATOM 378 CA ALA A 30 -18.219 0.489 -3.219 1.00 0.00 C ATOM 379 C ALA A 30 -19.169 -0.703 -3.162 1.00 0.00 C ATOM 380 O ALA A 30 -20.268 -0.660 -3.717 1.00 0.00 O ATOM 381 CB ALA A 30 -17.192 0.301 -4.324 1.00 0.00 C ATOM 0 H ALA A 30 -16.569 0.418 -1.929 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.805 1.381 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -17.704 0.160 -5.276 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -16.554 1.183 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.581 -0.575 -4.107 1.00 0.00 H new