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 64:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.342 -4.310 2.131 1.00 0.00 N ATOM 258 CA ALA A 21 -5.234 -4.348 3.287 1.00 0.00 C ATOM 259 C ALA A 21 -5.890 -2.989 3.512 1.00 0.00 C ATOM 260 O ALA A 21 -7.006 -2.897 4.027 1.00 0.00 O ATOM 261 CB ALA A 21 -4.472 -4.781 4.531 1.00 0.00 C ATOM 0 HA ALA A 21 -6.020 -5.077 3.087 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.151 -4.804 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.053 -5.775 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.666 -4.074 4.728 1.00 0.00 H new ATOM 267 N LYS A 22 -5.185 -1.933 3.132 1.00 0.00 N ATOM 268 CA LYS A 22 -5.729 -0.585 3.208 1.00 0.00 C ATOM 269 C LYS A 22 -6.667 -0.336 2.032 1.00 0.00 C ATOM 270 O LYS A 22 -7.628 0.430 2.134 1.00 0.00 O ATOM 271 CB LYS A 22 -4.604 0.457 3.208 1.00 0.00 C ATOM 272 CG LYS A 22 -3.765 0.473 4.482 1.00 0.00 C ATOM 273 CD LYS A 22 -4.620 0.288 5.728 1.00 0.00 C ATOM 274 CE LYS A 22 -5.060 1.619 6.316 1.00 0.00 C ATOM 275 NZ LYS A 22 -6.531 1.811 6.213 1.00 0.00 N ATOM 0 H LYS A 22 -4.234 -1.984 2.767 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.286 -0.491 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.949 0.268 2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.040 1.445 3.061 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.017 -0.319 4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.225 1.418 4.549 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.499 -0.308 5.480 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.057 -0.271 6.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.759 1.671 7.362 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.551 2.431 5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.791 2.730 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.815 1.787 5.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.017 1.050 6.729 1.00 0.00 H new ATOM 289 N LYS A 23 -6.378 -0.999 0.920 1.00 0.00 N ATOM 290 CA LYS A 23 -7.172 -0.867 -0.294 1.00 0.00 C ATOM 291 C LYS A 23 -8.567 -1.420 -0.102 1.00 0.00 C ATOM 292 O LYS A 23 -9.551 -0.772 -0.439 1.00 0.00 O ATOM 293 CB LYS A 23 -6.501 -1.606 -1.448 1.00 0.00 C ATOM 294 CG LYS A 23 -5.676 -0.699 -2.323 1.00 0.00 C ATOM 295 CD LYS A 23 -6.556 0.171 -3.202 1.00 0.00 C ATOM 296 CE LYS A 23 -6.619 -0.351 -4.627 1.00 0.00 C ATOM 297 NZ LYS A 23 -8.018 -0.566 -5.081 1.00 0.00 N ATOM 0 H LYS A 23 -5.590 -1.641 0.834 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.243 0.196 -0.525 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.864 -2.394 -1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.265 -2.092 -2.055 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.043 -0.067 -1.700 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.013 -1.298 -2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.562 0.210 -2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.172 1.191 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.126 0.356 -5.294 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.068 -1.289 -4.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.015 -0.922 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.481 -1.260 -4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.538 0.334 -5.042 1.00 0.00 H new ATOM 311 N THR A 24 -8.630 -2.609 0.469 1.00 0.00 N ATOM 312 CA THR A 24 -9.886 -3.350 0.618 1.00 0.00 C ATOM 313 C THR A 24 -10.945 -2.552 1.379 1.00 0.00 C ATOM 314 O THR A 24 -12.145 -2.709 1.141 1.00 0.00 O ATOM 315 CB THR A 24 -9.647 -4.684 1.342 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.307 -4.727 1.851 1.00 0.00 O ATOM 317 CG2 THR A 24 -9.872 -5.849 0.395 1.00 0.00 C ATOM 0 H THR A 24 -7.816 -3.095 0.845 1.00 0.00 H new ATOM 0 HA THR A 24 -10.258 -3.535 -0.390 1.00 0.00 H new ATOM 0 HB THR A 24 -10.352 -4.763 2.169 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.191 -4.026 2.526 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.699 -6.786 0.924 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.897 -5.825 0.026 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.182 -5.773 -0.445 1.00 0.00 H new ATOM 325 N ALA A 25 -10.496 -1.701 2.290 1.00 0.00 N ATOM 326 CA ALA A 25 -11.396 -0.844 3.056 1.00 0.00 C ATOM 327 C ALA A 25 -12.143 0.125 2.140 1.00 0.00 C ATOM 328 O ALA A 25 -13.369 0.232 2.200 1.00 0.00 O ATOM 329 CB ALA A 25 -10.623 -0.079 4.119 1.00 0.00 C ATOM 0 H ALA A 25 -9.509 -1.584 2.519 1.00 0.00 H new ATOM 0 HA ALA A 25 -12.132 -1.480 3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.308 0.555 4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -10.142 -0.784 4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.864 0.541 3.642 1.00 0.00 H new ATOM 335 N ALA A 26 -11.400 0.811 1.281 1.00 0.00 N ATOM 336 CA ALA A 26 -11.982 1.785 0.366 1.00 0.00 C ATOM 337 C ALA A 26 -12.583 1.093 -0.851 1.00 0.00 C ATOM 338 O ALA A 26 -13.567 1.563 -1.424 1.00 0.00 O ATOM 339 CB ALA A 26 -10.933 2.798 -0.066 1.00 0.00 C ATOM 0 H ALA A 26 -10.388 0.710 1.199 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.781 2.310 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.383 3.519 -0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.548 3.320 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.115 2.283 -0.569 1.00 0.00 H new ATOM 345 N ASP A 27 -11.984 -0.030 -1.233 1.00 0.00 N ATOM 346 CA ASP A 27 -12.440 -0.816 -2.380 1.00 0.00 C ATOM 347 C ASP A 27 -13.876 -1.290 -2.180 1.00 0.00 C ATOM 348 O ASP A 27 -14.671 -1.318 -3.122 1.00 0.00 O ATOM 349 CB ASP A 27 -11.516 -2.020 -2.592 1.00 0.00 C ATOM 350 CG ASP A 27 -11.953 -2.895 -3.744 1.00 0.00 C ATOM 351 OD1 ASP A 27 -11.669 -2.544 -4.909 1.00 0.00 O ATOM 352 OD2 ASP A 27 -12.585 -3.940 -3.496 1.00 0.00 O ATOM 0 H ASP A 27 -11.170 -0.422 -0.759 1.00 0.00 H new ATOM 0 HA ASP A 27 -12.409 -0.179 -3.264 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.501 -1.666 -2.774 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -11.487 -2.616 -1.680 1.00 0.00 H new ATOM 357 N ALA A 28 -14.201 -1.645 -0.941 1.00 0.00 N ATOM 358 CA ALA A 28 -15.550 -2.067 -0.586 1.00 0.00 C ATOM 359 C ALA A 28 -16.561 -0.967 -0.896 1.00 0.00 C ATOM 360 O ALA A 28 -17.637 -1.228 -1.440 1.00 0.00 O ATOM 361 CB ALA A 28 -15.606 -2.438 0.888 1.00 0.00 C ATOM 0 H ALA A 28 -13.543 -1.648 -0.162 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.808 -2.942 -1.182 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.617 -2.752 1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -14.911 -3.254 1.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.330 -1.573 1.492 1.00 0.00 H new ATOM 367 N ALA A 29 -16.195 0.266 -0.566 1.00 0.00 N ATOM 368 CA ALA A 29 -17.057 1.415 -0.813 1.00 0.00 C ATOM 369 C ALA A 29 -17.153 1.713 -2.306 1.00 0.00 C ATOM 370 O ALA A 29 -18.201 2.125 -2.804 1.00 0.00 O ATOM 371 CB ALA A 29 -16.544 2.636 -0.059 1.00 0.00 C ATOM 0 H ALA A 29 -15.304 0.496 -0.125 1.00 0.00 H new ATOM 0 HA ALA A 29 -18.056 1.175 -0.450 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -17.199 3.486 -0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -16.532 2.425 1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -15.534 2.872 -0.393 1.00 0.00 H new ATOM 377 N ALA A 30 -16.054 1.497 -3.016 1.00 0.00 N ATOM 378 CA ALA A 30 -16.013 1.724 -4.455 1.00 0.00 C ATOM 379 C ALA A 30 -16.924 0.741 -5.185 1.00 0.00 C ATOM 380 O ALA A 30 -17.565 1.090 -6.175 1.00 0.00 O ATOM 381 CB ALA A 30 -14.586 1.602 -4.970 1.00 0.00 C ATOM 0 H ALA A 30 -15.176 1.164 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.372 2.734 -4.651 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.572 1.774 -6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.956 2.342 -4.476 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.207 0.603 -4.757 1.00 0.00 H new