USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 36 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 : C 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 389 N LYS C 13 -0.801 13.734 -2.151 1.00 10.00 N ATOM 390 CA LYS C 13 -1.338 12.502 -1.585 1.00 10.00 C ATOM 391 C LYS C 13 -0.494 11.300 -2.026 1.00 10.00 C ATOM 392 O LYS C 13 0.136 11.309 -3.084 1.00 10.00 O ATOM 393 CB LYS C 13 -2.829 12.325 -1.940 1.00 10.00 C ATOM 394 CG LYS C 13 -3.166 12.468 -3.436 1.00 10.00 C ATOM 395 CD LYS C 13 -4.644 12.171 -3.733 1.00 10.00 C ATOM 396 CE LYS C 13 -5.592 13.202 -3.111 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.997 12.921 -3.459 1.00 10.00 N ATOM 0 HA LYS C 13 -1.281 12.566 -0.498 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -3.152 11.340 -1.603 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -3.409 13.059 -1.381 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.928 13.480 -3.764 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.538 11.790 -4.014 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -4.796 12.149 -4.812 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -4.894 11.180 -3.355 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.476 13.197 -2.027 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.323 14.200 -3.456 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.613 13.637 -3.023 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -7.111 12.950 -4.492 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -7.260 11.978 -3.108 1.00 10.00 H new ATOM 411 N TRP C 14 -0.507 10.295 -1.143 1.00 10.00 N ATOM 412 CA TRP C 14 0.103 8.961 -1.158 1.00 10.00 C ATOM 413 C TRP C 14 1.222 8.721 -2.197 1.00 10.00 C ATOM 414 O TRP C 14 1.099 7.870 -3.077 1.00 10.00 O ATOM 415 CB TRP C 14 -1.013 7.892 -1.140 1.00 10.00 C ATOM 416 CG TRP C 14 -2.298 8.118 -1.899 1.00 10.00 C ATOM 417 CD1 TRP C 14 -3.524 7.819 -1.413 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.537 8.578 -3.270 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.480 8.045 -2.380 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.933 8.519 -3.543 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.726 9.018 -4.330 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.497 8.896 -4.771 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -2.268 9.364 -5.587 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.660 9.364 -5.792 1.00 10.00 C ATOM 0 H TRP C 14 -1.024 10.420 -0.272 1.00 10.00 H new ATOM 0 HA TRP C 14 0.686 8.873 -0.242 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.577 6.965 -1.512 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -1.280 7.722 -0.097 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.724 7.457 -0.415 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -5.477 7.879 -2.245 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.659 9.094 -4.179 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.563 8.826 -4.927 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.608 9.631 -6.399 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -4.077 9.720 -6.723 1.00 10.00 H new ATOM 435 N LYS C 15 2.332 9.463 -2.019 1.00 10.00 N ATOM 436 CA LYS C 15 3.625 9.468 -2.723 1.00 10.00 C ATOM 437 C LYS C 15 3.667 8.611 -4.005 1.00 10.00 C ATOM 438 O LYS C 15 4.045 7.439 -3.999 1.00 10.00 O ATOM 439 CB LYS C 15 4.727 9.092 -1.706 1.00 10.00 C ATOM 440 CG LYS C 15 6.170 9.487 -2.088 1.00 10.00 C ATOM 441 CD LYS C 15 6.899 8.590 -3.102 1.00 10.00 C ATOM 442 CE LYS C 15 7.037 7.143 -2.619 1.00 10.00 C ATOM 443 NZ LYS C 15 7.766 6.313 -3.596 1.00 10.00 N ATOM 0 H LYS C 15 2.341 10.165 -1.279 1.00 10.00 H new ATOM 0 HA LYS C 15 3.798 10.474 -3.105 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.485 9.558 -0.751 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.697 8.014 -1.551 1.00 10.00 H new ATOM 0 HG2 LYS C 15 6.148 10.501 -2.488 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.765 9.518 -1.175 1.00 10.00 H new ATOM 0 HD2 LYS C 15 6.357 8.603 -4.048 1.00 10.00 H new ATOM 0 HD3 LYS C 15 7.890 9.000 -3.297 1.00 10.00 H new ATOM 0 HE2 LYS C 15 7.561 7.126 -1.663 1.00 10.00 H new ATOM 0 HE3 LYS C 15 6.047 6.720 -2.448 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 7.841 5.340 -3.237 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 7.253 6.310 -4.500 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 8.719 6.703 -3.740 1.00 10.00 H new