0 0 0 leap-generated prep residue PEG.res PEG INT 0 CHANGE NOMIT DU BEG 0.00000 1 DUMM DU M 0.000000 0.000000 0.000000 0.0 2 DUMM DU M 1.000000 0.000000 0.000000 0.0 3 DUMM DU M 1.000000 1.000000 0.000000 0.0 4 C2 c3 M 3.558091 1.439133 0.023008 -0.168118 5 H12 hc E 4.293236 1.771338 -0.712775 0.051499 6 H10 hc E 2.569873 1.757557 -0.315278 0.051499 7 C3 c3 M 3.600323 -0.089947 0.153960 -0.138190 8 H18 h1 E 3.389256 -0.549578 -0.815086 0.143783 9 H9 h1 E 2.849844 -0.419039 0.877579 0.143783 10 O4 oh M 4.895900 -0.486729 0.598754 -0.084256 DONE STOP