PRES CTRP 0.00 !protonated C-terminus GROUP ! ATOM C CC 0.72 ! OT2-HC2 ATOM OT1 OC -0.55 ! / ATOM OT2 OC -0.61 ! -C ATOM HC2 H 0.44 ! \\ DELETE ATOM O ! OT1 BOND C OT2 BOND OT2 HC2 DOUBLE C OT1 IMPR C CA OT2 OT1 DONOR HC2 OT2 ACCEPTOR OT1 C ACCEPTOR OT2 C IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 IC HC2 OT2 C OT1 0.0000 0.0000 0.0000 0.0000 0.0000 BONDS OC H 545.000 0.9600 ! ALLOW ALC ARO ! copy of EMB 11/21/89 methanol vib fit ANGLES H OC CC 55.000 115.0000 ! ALLOW ALC ARO PEP POL ! copy ! adm jr. 5/02/91, acetic acid pure solvent DIHEDRALS X CC OC X 3.0000 2 180.00 ! ALLOW PEP POL ARO ALC MSL ! for CTRP ! Kchi can be modified if needed END