This file helps translate between the J_#_# numbers in the grid_x_y filenames and the atom names you expect based on protein structure. I'm not listing them all. See the figure in this directory for more. The figure is from: http://pubs.rsc.org/en/content/articlehtml/2011/cp/c1cp20520j#fig1 6 C 10 O 11 N 12 HN 13 CA 14 HA 15 CB 16 C 20 O 21 N 22 H So... HN-HA is 12_14