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 73:sc= 0.913 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.287 -4.102 1.572 1.00 0.00 N ATOM 258 CA ALA A 21 -5.185 -3.888 2.700 1.00 0.00 C ATOM 259 C ALA A 21 -5.998 -2.613 2.513 1.00 0.00 C ATOM 260 O ALA A 21 -7.198 -2.584 2.795 1.00 0.00 O ATOM 261 CB ALA A 21 -4.401 -3.832 4.001 1.00 0.00 C ATOM 0 HA ALA A 21 -5.877 -4.729 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.087 -3.672 4.833 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.869 -4.772 4.146 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.684 -3.012 3.959 1.00 0.00 H new ATOM 267 N LYS A 22 -5.342 -1.572 2.018 1.00 0.00 N ATOM 268 CA LYS A 22 -6.006 -0.306 1.749 1.00 0.00 C ATOM 269 C LYS A 22 -7.023 -0.469 0.626 1.00 0.00 C ATOM 270 O LYS A 22 -8.064 0.186 0.619 1.00 0.00 O ATOM 271 CB LYS A 22 -4.980 0.772 1.383 1.00 0.00 C ATOM 272 CG LYS A 22 -4.152 1.256 2.564 1.00 0.00 C ATOM 273 CD LYS A 22 -5.034 1.773 3.689 1.00 0.00 C ATOM 274 CE LYS A 22 -4.212 2.201 4.894 1.00 0.00 C ATOM 275 NZ LYS A 22 -4.343 3.657 5.165 1.00 0.00 N ATOM 0 H LYS A 22 -4.347 -1.581 1.794 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.530 0.007 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.310 0.379 0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.501 1.622 0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.531 0.440 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.477 2.047 2.237 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.623 2.618 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.738 0.996 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.533 1.638 5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.164 1.956 4.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.768 3.909 5.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.013 4.195 4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.340 3.887 5.353 1.00 0.00 H new ATOM 289 N LYS A 23 -6.724 -1.366 -0.306 1.00 0.00 N ATOM 290 CA LYS A 23 -7.626 -1.648 -1.411 1.00 0.00 C ATOM 291 C LYS A 23 -8.924 -2.276 -0.902 1.00 0.00 C ATOM 292 O LYS A 23 -10.010 -1.943 -1.374 1.00 0.00 O ATOM 293 CB LYS A 23 -6.948 -2.576 -2.419 1.00 0.00 C ATOM 294 CG LYS A 23 -7.838 -2.975 -3.584 1.00 0.00 C ATOM 295 CD LYS A 23 -7.954 -4.486 -3.701 1.00 0.00 C ATOM 296 CE LYS A 23 -9.017 -4.893 -4.711 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.867 -6.313 -5.126 1.00 0.00 N ATOM 0 H LYS A 23 -5.862 -1.910 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.871 -0.708 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.056 -2.085 -2.808 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.616 -3.477 -1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.829 -2.542 -3.452 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.433 -2.567 -4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.992 -4.903 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.197 -4.909 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.006 -4.743 -4.279 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.951 -4.249 -5.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.609 -6.554 -5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.933 -6.451 -5.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.955 -6.929 -4.293 1.00 0.00 H new ATOM 311 N THR A 24 -8.807 -3.182 0.066 1.00 0.00 N ATOM 312 CA THR A 24 -9.979 -3.806 0.674 1.00 0.00 C ATOM 313 C THR A 24 -10.848 -2.764 1.372 1.00 0.00 C ATOM 314 O THR A 24 -12.079 -2.827 1.319 1.00 0.00 O ATOM 315 CB THR A 24 -9.577 -4.890 1.691 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.149 -4.957 1.802 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.122 -6.248 1.275 1.00 0.00 C ATOM 0 H THR A 24 -7.915 -3.500 0.445 1.00 0.00 H new ATOM 0 HA THR A 24 -10.546 -4.272 -0.131 1.00 0.00 H new ATOM 0 HB THR A 24 -10.002 -4.624 2.659 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.821 -4.170 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.826 -6.999 2.008 1.00 0.00 H new ATOM 0 HG22 THR A 24 -11.210 -6.203 1.221 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.721 -6.517 0.298 1.00 0.00 H new ATOM 325 N ALA A 25 -10.198 -1.798 2.015 1.00 0.00 N ATOM 326 CA ALA A 25 -10.906 -0.720 2.693 1.00 0.00 C ATOM 327 C ALA A 25 -11.616 0.169 1.679 1.00 0.00 C ATOM 328 O ALA A 25 -12.767 0.569 1.882 1.00 0.00 O ATOM 329 CB ALA A 25 -9.943 0.102 3.543 1.00 0.00 C ATOM 0 H ALA A 25 -9.182 -1.741 2.080 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.655 -1.160 3.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.490 0.902 4.042 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.478 -0.541 4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.171 0.533 2.905 1.00 0.00 H new ATOM 335 N ALA A 26 -10.926 0.459 0.580 1.00 0.00 N ATOM 336 CA ALA A 26 -11.492 1.250 -0.504 1.00 0.00 C ATOM 337 C ALA A 26 -12.690 0.537 -1.122 1.00 0.00 C ATOM 338 O ALA A 26 -13.732 1.147 -1.361 1.00 0.00 O ATOM 339 CB ALA A 26 -10.432 1.519 -1.563 1.00 0.00 C ATOM 0 H ALA A 26 -9.966 0.154 0.418 1.00 0.00 H new ATOM 0 HA ALA A 26 -11.834 2.202 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.865 2.111 -2.369 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -9.602 2.066 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.069 0.572 -1.963 1.00 0.00 H new ATOM 345 N ASP A 27 -12.529 -0.760 -1.365 1.00 0.00 N ATOM 346 CA ASP A 27 -13.588 -1.588 -1.935 1.00 0.00 C ATOM 347 C ASP A 27 -14.849 -1.536 -1.072 1.00 0.00 C ATOM 348 O ASP A 27 -15.954 -1.331 -1.577 1.00 0.00 O ATOM 349 CB ASP A 27 -13.107 -3.035 -2.065 1.00 0.00 C ATOM 350 CG ASP A 27 -14.144 -3.939 -2.701 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.151 -4.058 -3.945 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.940 -4.555 -1.962 1.00 0.00 O ATOM 0 H ASP A 27 -11.664 -1.266 -1.173 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.832 -1.197 -2.923 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.195 -3.059 -2.661 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.852 -3.419 -1.077 1.00 0.00 H new ATOM 357 N ALA A 28 -14.666 -1.707 0.234 1.00 0.00 N ATOM 358 CA ALA A 28 -15.776 -1.670 1.179 1.00 0.00 C ATOM 359 C ALA A 28 -16.456 -0.305 1.178 1.00 0.00 C ATOM 360 O ALA A 28 -17.680 -0.209 1.286 1.00 0.00 O ATOM 361 CB ALA A 28 -15.288 -2.017 2.576 1.00 0.00 C ATOM 0 H ALA A 28 -13.755 -1.873 0.663 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.511 -2.411 0.866 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.126 -1.986 3.272 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.856 -3.018 2.572 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.531 -1.296 2.887 1.00 0.00 H new ATOM 367 N ALA A 29 -15.656 0.748 1.047 1.00 0.00 N ATOM 368 CA ALA A 29 -16.176 2.109 1.028 1.00 0.00 C ATOM 369 C ALA A 29 -16.953 2.382 -0.256 1.00 0.00 C ATOM 370 O ALA A 29 -18.017 3.004 -0.228 1.00 0.00 O ATOM 371 CB ALA A 29 -15.040 3.108 1.185 1.00 0.00 C ATOM 0 H ALA A 29 -14.642 0.684 0.952 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.863 2.223 1.867 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.442 4.121 1.169 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.531 2.934 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.332 2.986 0.365 1.00 0.00 H new ATOM 377 N ALA A 30 -16.419 1.905 -1.376 1.00 0.00 N ATOM 378 CA ALA A 30 -17.062 2.080 -2.673 1.00 0.00 C ATOM 379 C ALA A 30 -18.386 1.330 -2.726 1.00 0.00 C ATOM 380 O ALA A 30 -19.377 1.837 -3.254 1.00 0.00 O ATOM 381 CB ALA A 30 -16.143 1.613 -3.792 1.00 0.00 C ATOM 0 H ALA A 30 -15.538 1.392 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 30 -17.265 3.142 -2.811 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.640 1.751 -4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.222 2.195 -3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.908 0.558 -3.654 1.00 0.00 H new