USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.108 5.482 1.254 1.00 0.00 N ATOM 16 CA PRO A 2 6.630 6.591 2.146 1.00 0.00 C ATOM 17 C PRO A 2 5.176 6.400 2.570 1.00 0.00 C ATOM 18 O PRO A 2 4.731 6.946 3.580 1.00 0.00 O ATOM 19 CB PRO A 2 6.783 7.860 1.295 1.00 0.00 C ATOM 20 CG PRO A 2 7.582 7.463 0.093 1.00 0.00 C ATOM 21 CD PRO A 2 7.366 5.966 -0.100 1.00 0.00 C ATOM 0 HA PRO A 2 7.200 6.631 3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.809 8.252 1.003 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.288 8.646 1.856 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.258 8.018 -0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.639 7.686 0.240 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.527 5.764 -0.765 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.242 5.487 -0.537 1.00 0.00 H new ATOM 29 N GLY A 3 4.459 5.593 1.804 1.00 0.00 N ATOM 30 CA GLY A 3 3.074 5.290 2.106 1.00 0.00 C ATOM 31 C GLY A 3 2.968 4.723 3.508 1.00 0.00 C ATOM 32 O GLY A 3 2.041 5.035 4.255 1.00 0.00 O ATOM 0 H GLY A 3 4.818 5.136 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.468 6.192 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.683 4.574 1.383 1.00 0.00 H new ATOM 36 N CYS A 4 3.937 3.878 3.841 1.00 0.00 N ATOM 37 CA CYS A 4 3.990 3.237 5.145 1.00 0.00 C ATOM 38 C CYS A 4 3.110 3.982 6.157 1.00 0.00 C ATOM 39 O CYS A 4 1.889 3.819 6.153 1.00 0.00 O ATOM 40 CB CYS A 4 5.443 3.208 5.640 1.00 0.00 C ATOM 41 SG CYS A 4 6.346 1.813 4.889 1.00 0.00 S ATOM 0 H CYS A 4 4.702 3.621 3.218 1.00 0.00 H new ATOM 0 HA CYS A 4 3.613 2.219 5.049 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.938 4.146 5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.462 3.118 6.726 1.00 0.00 H new ATOM 0 HG CYS A 4 7.573 1.808 5.319 1.00 0.00 H new ATOM 46 N LYS A 5 3.717 4.796 7.019 1.00 0.00 N ATOM 47 CA LYS A 5 2.951 5.540 8.012 1.00 0.00 C ATOM 48 C LYS A 5 3.015 7.037 7.726 1.00 0.00 C ATOM 49 O LYS A 5 2.720 7.418 6.605 1.00 0.00 O ATOM 50 CB LYS A 5 3.501 5.263 9.413 1.00 0.00 C ATOM 51 CG LYS A 5 5.025 5.415 9.406 1.00 0.00 C ATOM 52 CD LYS A 5 5.677 4.071 9.741 1.00 0.00 C ATOM 53 CE LYS A 5 7.199 4.208 9.666 1.00 0.00 C ATOM 54 NZ LYS A 5 7.810 3.631 10.896 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 3.356 7.780 8.631 1.00 0.00 O ATOM 0 H LYS A 5 4.724 4.955 7.049 1.00 0.00 H new ATOM 0 HA LYS A 5 1.912 5.215 7.959 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.060 5.954 10.131 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.227 4.257 9.730 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.362 5.760 8.428 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.329 6.169 10.132 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.379 3.749 10.739 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.336 3.306 9.044 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.578 3.694 8.783 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.476 5.258 9.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.845 3.724 10.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.457 4.141 11.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.556 2.625 10.971 1.00 0.00 H new