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+ 140:sc= -0.418 (180deg=-2.34!) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.154 5.497 1.307 1.00 0.00 N ATOM 16 CA PRO A 2 6.620 6.602 2.175 1.00 0.00 C ATOM 17 C PRO A 2 5.171 6.365 2.593 1.00 0.00 C ATOM 18 O PRO A 2 4.728 6.838 3.639 1.00 0.00 O ATOM 19 CB PRO A 2 6.727 7.859 1.298 1.00 0.00 C ATOM 20 CG PRO A 2 7.603 7.485 0.146 1.00 0.00 C ATOM 21 CD PRO A 2 7.459 5.980 -0.039 1.00 0.00 C ATOM 0 HA PRO A 2 7.179 6.679 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.744 8.179 0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.154 8.691 1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.304 8.017 -0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.641 7.753 0.345 1.00 0.00 H new ATOM 0 HD2 PRO A 2 6.663 5.737 -0.742 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.375 5.534 -0.427 1.00 0.00 H new ATOM 29 N GLY A 3 4.457 5.604 1.780 1.00 0.00 N ATOM 30 CA GLY A 3 3.077 5.269 2.072 1.00 0.00 C ATOM 31 C GLY A 3 2.966 4.714 3.479 1.00 0.00 C ATOM 32 O GLY A 3 2.038 5.037 4.220 1.00 0.00 O ATOM 0 H GLY A 3 4.813 5.207 0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.450 6.155 1.971 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.712 4.536 1.353 1.00 0.00 H new ATOM 36 N CYS A 4 3.929 3.865 3.825 1.00 0.00 N ATOM 37 CA CYS A 4 3.969 3.235 5.134 1.00 0.00 C ATOM 38 C CYS A 4 3.088 3.993 6.135 1.00 0.00 C ATOM 39 O CYS A 4 1.865 3.863 6.095 1.00 0.00 O ATOM 40 CB CYS A 4 5.418 3.194 5.643 1.00 0.00 C ATOM 41 SG CYS A 4 6.320 1.794 4.897 1.00 0.00 S ATOM 0 H CYS A 4 4.697 3.598 3.209 1.00 0.00 H new ATOM 0 HA CYS A 4 3.584 2.219 5.040 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.922 4.130 5.399 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.425 3.101 6.729 1.00 0.00 H new ATOM 0 HG CYS A 4 7.542 1.780 5.339 1.00 0.00 H new ATOM 46 N LYS A 5 3.711 4.778 7.022 1.00 0.00 N ATOM 47 CA LYS A 5 2.978 5.552 8.027 1.00 0.00 C ATOM 48 C LYS A 5 1.475 5.307 7.943 1.00 0.00 C ATOM 49 O LYS A 5 0.758 6.244 7.634 1.00 0.00 O ATOM 50 CB LYS A 5 3.259 7.043 7.837 1.00 0.00 C ATOM 51 CG LYS A 5 4.767 7.292 7.907 1.00 0.00 C ATOM 52 CD LYS A 5 5.386 7.113 6.518 1.00 0.00 C ATOM 53 CE LYS A 5 5.737 8.484 5.936 1.00 0.00 C ATOM 54 NZ LYS A 5 6.534 9.255 6.931 1.00 0.00 N1+ ATOM 55 OXT LYS A 5 1.063 4.184 8.188 1.00 0.00 O ATOM 0 H LYS A 5 4.724 4.893 7.063 1.00 0.00 H new ATOM 0 HA LYS A 5 3.320 5.227 9.010 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.869 7.378 6.876 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.748 7.621 8.607 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.962 8.299 8.275 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.227 6.600 8.612 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.281 6.494 6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.688 6.595 5.861 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.304 8.365 5.013 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.827 9.028 5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.292 9.773 6.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.915 9.930 7.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.952 8.601 7.623 1.00 0.00 H new