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= 0.0145 USER MOD ----------------------------------------------------------------- ATOM 257 N ALA A 21 -4.333 -3.874 1.096 1.00 0.00 N ATOM 258 CA ALA A 21 -5.238 -3.323 2.101 1.00 0.00 C ATOM 259 C ALA A 21 -5.874 -2.027 1.614 1.00 0.00 C ATOM 260 O ALA A 21 -7.011 -1.714 1.967 1.00 0.00 O ATOM 261 CB ALA A 21 -4.501 -3.089 3.414 1.00 0.00 C ATOM 0 HA ALA A 21 -6.033 -4.049 2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.191 -2.678 4.151 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.100 -4.034 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.683 -2.387 3.252 1.00 0.00 H new ATOM 267 N LYS A 22 -5.137 -1.276 0.802 1.00 0.00 N ATOM 268 CA LYS A 22 -5.654 -0.050 0.206 1.00 0.00 C ATOM 269 C LYS A 22 -6.855 -0.362 -0.679 1.00 0.00 C ATOM 270 O LYS A 22 -7.822 0.404 -0.736 1.00 0.00 O ATOM 271 CB LYS A 22 -4.567 0.643 -0.613 1.00 0.00 C ATOM 272 CG LYS A 22 -3.871 1.770 0.131 1.00 0.00 C ATOM 273 CD LYS A 22 -4.214 3.124 -0.465 1.00 0.00 C ATOM 274 CE LYS A 22 -3.136 4.150 -0.161 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.705 5.502 0.063 1.00 0.00 N ATOM 0 H LYS A 22 -4.176 -1.497 0.541 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.969 0.619 1.007 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.824 -0.096 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.010 1.041 -1.526 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.162 1.749 1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.792 1.619 0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.334 3.029 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.169 3.468 -0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.579 3.840 0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.427 4.187 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.937 6.173 0.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.215 5.809 -0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.362 5.473 0.868 1.00 0.00 H new ATOM 289 N LYS A 23 -6.792 -1.503 -1.353 1.00 0.00 N ATOM 290 CA LYS A 23 -7.885 -1.952 -2.195 1.00 0.00 C ATOM 291 C LYS A 23 -9.042 -2.431 -1.327 1.00 0.00 C ATOM 292 O LYS A 23 -10.193 -2.076 -1.568 1.00 0.00 O ATOM 293 CB LYS A 23 -7.423 -3.075 -3.129 1.00 0.00 C ATOM 294 CG LYS A 23 -7.986 -2.962 -4.535 1.00 0.00 C ATOM 295 CD LYS A 23 -7.644 -4.182 -5.379 1.00 0.00 C ATOM 296 CE LYS A 23 -8.383 -4.159 -6.708 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.637 -4.955 -6.664 1.00 0.00 N ATOM 0 H LYS A 23 -5.991 -2.134 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.220 -1.115 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.334 -3.070 -3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.717 -4.035 -2.704 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.069 -2.846 -4.485 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.591 -2.066 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.569 -4.213 -5.558 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.902 -5.089 -4.832 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.618 -3.128 -6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.733 -4.550 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.108 -4.912 -7.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.412 -5.944 -6.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.269 -4.567 -5.935 1.00 0.00 H new ATOM 311 N THR A 24 -8.720 -3.228 -0.308 1.00 0.00 N ATOM 312 CA THR A 24 -9.716 -3.739 0.625 1.00 0.00 C ATOM 313 C THR A 24 -10.461 -2.601 1.330 1.00 0.00 C ATOM 314 O THR A 24 -11.688 -2.633 1.446 1.00 0.00 O ATOM 315 CB THR A 24 -9.064 -4.656 1.680 1.00 0.00 C ATOM 316 OG1 THR A 24 -8.034 -5.453 1.075 1.00 0.00 O ATOM 317 CG2 THR A 24 -10.103 -5.559 2.321 1.00 0.00 C ATOM 0 H THR A 24 -7.767 -3.534 -0.109 1.00 0.00 H new ATOM 0 HA THR A 24 -10.433 -4.316 0.042 1.00 0.00 H new ATOM 0 HB THR A 24 -8.623 -4.027 2.454 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.626 -6.030 1.754 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.622 -6.198 3.062 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.865 -4.949 2.807 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.569 -6.179 1.555 1.00 0.00 H new ATOM 325 N ALA A 25 -9.714 -1.595 1.782 1.00 0.00 N ATOM 326 CA ALA A 25 -10.294 -0.455 2.483 1.00 0.00 C ATOM 327 C ALA A 25 -11.262 0.307 1.587 1.00 0.00 C ATOM 328 O ALA A 25 -12.384 0.610 1.994 1.00 0.00 O ATOM 329 CB ALA A 25 -9.197 0.474 2.984 1.00 0.00 C ATOM 0 H ALA A 25 -8.701 -1.548 1.673 1.00 0.00 H new ATOM 0 HA ALA A 25 -10.852 -0.835 3.338 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.646 1.320 3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.545 -0.069 3.668 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.613 0.837 2.138 1.00 0.00 H new ATOM 335 N ALA A 26 -10.824 0.612 0.369 1.00 0.00 N ATOM 336 CA ALA A 26 -11.664 1.314 -0.596 1.00 0.00 C ATOM 337 C ALA A 26 -12.885 0.473 -0.954 1.00 0.00 C ATOM 338 O ALA A 26 -14.007 0.974 -1.022 1.00 0.00 O ATOM 339 CB ALA A 26 -10.868 1.646 -1.848 1.00 0.00 C ATOM 0 H ALA A 26 -9.891 0.384 0.027 1.00 0.00 H new ATOM 0 HA ALA A 26 -12.005 2.244 -0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.508 2.169 -2.558 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.023 2.282 -1.584 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.501 0.725 -2.301 1.00 0.00 H new ATOM 345 N ASP A 27 -12.645 -0.813 -1.166 1.00 0.00 N ATOM 346 CA ASP A 27 -13.698 -1.769 -1.492 1.00 0.00 C ATOM 347 C ASP A 27 -14.753 -1.817 -0.389 1.00 0.00 C ATOM 348 O ASP A 27 -15.955 -1.850 -0.662 1.00 0.00 O ATOM 349 CB ASP A 27 -13.079 -3.157 -1.685 1.00 0.00 C ATOM 350 CG ASP A 27 -13.911 -4.064 -2.562 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.930 -3.859 -3.792 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.522 -5.011 -2.027 1.00 0.00 O ATOM 0 H ASP A 27 -11.713 -1.225 -1.117 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.187 -1.452 -2.413 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.087 -3.047 -2.124 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -12.946 -3.627 -0.711 1.00 0.00 H new ATOM 357 N ALA A 28 -14.292 -1.797 0.854 1.00 0.00 N ATOM 358 CA ALA A 28 -15.176 -1.886 2.007 1.00 0.00 C ATOM 359 C ALA A 28 -15.874 -0.557 2.284 1.00 0.00 C ATOM 360 O ALA A 28 -17.004 -0.539 2.763 1.00 0.00 O ATOM 361 CB ALA A 28 -14.395 -2.336 3.232 1.00 0.00 C ATOM 0 H ALA A 28 -13.303 -1.719 1.090 1.00 0.00 H new ATOM 0 HA ALA A 28 -15.946 -2.624 1.781 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.066 -2.399 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -13.955 -3.315 3.043 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -13.604 -1.617 3.443 1.00 0.00 H new ATOM 367 N ALA A 29 -15.204 0.549 1.973 1.00 0.00 N ATOM 368 CA ALA A 29 -15.743 1.884 2.237 1.00 0.00 C ATOM 369 C ALA A 29 -17.046 2.123 1.478 1.00 0.00 C ATOM 370 O ALA A 29 -17.912 2.880 1.922 1.00 0.00 O ATOM 371 CB ALA A 29 -14.716 2.950 1.875 1.00 0.00 C ATOM 0 H ALA A 29 -14.282 0.549 1.536 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.963 1.949 3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -15.130 3.938 2.076 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.816 2.806 2.472 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -14.466 2.870 0.817 1.00 0.00 H new ATOM 377 N ALA A 30 -17.183 1.466 0.333 1.00 0.00 N ATOM 378 CA ALA A 30 -18.393 1.578 -0.470 1.00 0.00 C ATOM 379 C ALA A 30 -19.581 0.948 0.251 1.00 0.00 C ATOM 380 O ALA A 30 -20.672 1.514 0.286 1.00 0.00 O ATOM 381 CB ALA A 30 -18.187 0.923 -1.828 1.00 0.00 C ATOM 0 H ALA A 30 -16.471 0.850 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 30 -18.609 2.636 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -19.099 1.014 -2.418 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -17.367 1.417 -2.349 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -17.947 -0.131 -1.691 1.00 0.00 H new