USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 33 hydrogens (6 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 NoAdj-H: A 1 DAL HB1 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 10.065 3.715 3.369 1.00 0.00 N1+ HETATM 2 CA DAL A 1 9.264 4.208 4.524 1.00 0.00 C HETATM 3 CB DAL A 1 9.889 5.496 5.061 1.00 0.00 C HETATM 4 C DAL A 1 9.243 3.141 5.619 1.00 0.00 C HETATM 5 O DAL A 1 10.110 3.121 6.494 1.00 0.00 O HETATM 0 HB3 DAL A 1 10.911 5.297 5.385 1.00 0.00 H new HETATM 0 HB2 DAL A 1 9.898 6.251 4.275 1.00 0.00 H new HETATM 0 HA DAL A 1 8.242 4.412 4.204 1.00 0.00 H new HETATM 0 H2 DAL A 1 9.790 2.860 2.885 1.00 0.00 H new HETATM 0 H DAL A 1 10.889 4.232 3.062 1.00 0.00 H new ATOM 12 N PRO A 2 8.278 2.257 5.582 1.00 0.00 N ATOM 13 CA PRO A 2 7.216 2.253 4.541 1.00 0.00 C ATOM 14 C PRO A 2 6.089 3.224 4.868 1.00 0.00 C ATOM 15 O PRO A 2 5.677 4.011 4.016 1.00 0.00 O ATOM 16 CB PRO A 2 6.732 0.804 4.549 1.00 0.00 C ATOM 17 CG PRO A 2 6.939 0.332 5.953 1.00 0.00 C ATOM 18 CD PRO A 2 8.098 1.152 6.537 1.00 0.00 C ATOM 0 HA PRO A 2 7.579 2.580 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.683 0.737 4.261 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.296 0.196 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.033 0.470 6.544 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.172 -0.733 5.971 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.860 1.523 7.534 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.004 0.552 6.627 1.00 0.00 H new ATOM 26 N GLY A 3 5.602 3.184 6.105 1.00 0.00 N ATOM 27 CA GLY A 3 4.537 4.092 6.501 1.00 0.00 C ATOM 28 C GLY A 3 4.755 5.446 5.829 1.00 0.00 C ATOM 29 O GLY A 3 3.826 6.026 5.266 1.00 0.00 O ATOM 0 H GLY A 3 5.921 2.546 6.835 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.568 3.682 6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.526 4.208 7.585 1.00 0.00 H new ATOM 33 N CYS A 4 5.997 5.940 5.883 1.00 0.00 N ATOM 34 CA CYS A 4 6.328 7.215 5.266 1.00 0.00 C ATOM 35 C CYS A 4 5.547 7.406 3.971 1.00 0.00 C ATOM 36 O CYS A 4 5.259 6.443 3.261 1.00 0.00 O ATOM 37 CB CYS A 4 7.830 7.278 4.972 1.00 0.00 C ATOM 38 SG CYS A 4 8.731 6.299 6.202 1.00 0.00 S ATOM 0 H CYS A 4 6.779 5.476 6.345 1.00 0.00 H new ATOM 0 HA CYS A 4 6.058 8.012 5.959 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.031 6.897 3.971 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.172 8.313 4.994 1.00 0.00 H new ATOM 43 N LYS A 5 5.207 8.654 3.669 1.00 0.00 N ATOM 44 CA LYS A 5 4.459 8.960 2.455 1.00 0.00 C ATOM 45 C LYS A 5 5.312 8.690 1.219 1.00 0.00 C ATOM 46 O LYS A 5 6.366 9.292 1.108 1.00 0.00 O ATOM 47 CB LYS A 5 4.024 10.426 2.466 1.00 0.00 C ATOM 48 CG LYS A 5 3.020 10.668 1.337 1.00 0.00 C ATOM 49 CD LYS A 5 3.053 12.143 0.932 1.00 0.00 C ATOM 50 CE LYS A 5 4.298 12.412 0.085 1.00 0.00 C ATOM 51 NZ LYS A 5 4.078 13.628 -0.748 1.00 0.00 N1+ ATOM 52 OXT LYS A 5 4.898 7.882 0.403 1.00 0.00 O ATOM 0 H LYS A 5 5.435 9.465 4.243 1.00 0.00 H new ATOM 0 HA LYS A 5 3.577 8.320 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.574 10.676 3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.891 11.075 2.342 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.262 10.039 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.017 10.392 1.662 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.155 12.396 0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.061 12.775 1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.166 12.551 0.729 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.509 11.554 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.924 13.812 -1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.260 13.478 -1.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.896 14.444 -0.130 1.00 0.00 H new TER 66 LYS A 5