USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 27 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.584 (180deg=-1.14) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.069 5.490 1.230 1.00 0.00 N ATOM 16 CA PRO A 2 6.628 6.590 2.148 1.00 0.00 C ATOM 17 C PRO A 2 5.168 6.437 2.561 1.00 0.00 C ATOM 18 O PRO A 2 4.710 7.058 3.519 1.00 0.00 O ATOM 19 CB PRO A 2 6.832 7.876 1.332 1.00 0.00 C ATOM 20 CG PRO A 2 7.559 7.476 0.086 1.00 0.00 C ATOM 21 CD PRO A 2 7.293 5.988 -0.123 1.00 0.00 C ATOM 0 HA PRO A 2 7.194 6.587 3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.875 8.339 1.091 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.407 8.608 1.899 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.208 8.055 -0.768 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.628 7.667 0.184 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.425 5.821 -0.761 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.139 5.492 -0.599 1.00 0.00 H new ATOM 29 N GLY A 3 4.457 5.578 1.845 1.00 0.00 N ATOM 30 CA GLY A 3 3.067 5.305 2.146 1.00 0.00 C ATOM 31 C GLY A 3 2.963 4.716 3.539 1.00 0.00 C ATOM 32 O GLY A 3 2.036 5.012 4.293 1.00 0.00 O ATOM 0 H GLY A 3 4.826 5.058 1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.482 6.222 2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.654 4.612 1.414 1.00 0.00 H new ATOM 36 N CYS A 4 3.938 3.874 3.854 1.00 0.00 N ATOM 37 CA CYS A 4 4.002 3.210 5.144 1.00 0.00 C ATOM 38 C CYS A 4 3.122 3.927 6.176 1.00 0.00 C ATOM 39 O CYS A 4 1.922 3.662 6.256 1.00 0.00 O ATOM 40 CB CYS A 4 5.458 3.187 5.630 1.00 0.00 C ATOM 41 SG CYS A 4 6.368 1.807 4.861 1.00 0.00 S ATOM 0 H CYS A 4 4.703 3.634 3.223 1.00 0.00 H new ATOM 0 HA CYS A 4 3.632 2.191 5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.944 4.132 5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.484 3.087 6.715 1.00 0.00 H new ATOM 0 HG CYS A 4 7.597 1.808 5.284 1.00 0.00 H new ATOM 46 N LYS A 5 3.709 4.827 6.962 1.00 0.00 N ATOM 47 CA LYS A 5 2.946 5.553 7.971 1.00 0.00 C ATOM 48 C LYS A 5 1.956 6.508 7.312 1.00 0.00 C ATOM 49 O LYS A 5 1.969 6.598 6.095 1.00 0.00 O ATOM 50 CB LYS A 5 3.895 6.342 8.874 1.00 0.00 C ATOM 51 CG LYS A 5 5.117 5.484 9.206 1.00 0.00 C ATOM 52 CD LYS A 5 6.343 6.035 8.476 1.00 0.00 C ATOM 53 CE LYS A 5 7.576 5.215 8.859 1.00 0.00 C ATOM 54 NZ LYS A 5 7.446 4.756 10.272 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.200 7.136 8.035 1.00 0.00 O ATOM 0 H LYS A 5 4.699 5.068 6.920 1.00 0.00 H new ATOM 0 HA LYS A 5 2.391 4.830 8.569 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.207 7.261 8.377 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.383 6.634 9.791 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.292 5.483 10.282 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.939 4.450 8.911 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.186 5.994 7.398 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.494 7.082 8.737 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.677 4.357 8.194 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.477 5.817 8.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.366 4.409 10.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.135 5.550 10.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.746 3.989 10.325 1.00 0.00 H new