! Parameters for Palmitoyl-cysteine (CYP) ! Use at your onw risk! ! Compiled by ! Jan Saam ! Humboldt-University Berlin ! Medizinische Fakultät (Charité) ! Institute for Biochemisty ! Monbijoustr. 2 ! 10117 Berlin ! Germany ! phone: +49 30 450 528 449 ! email: saam@charite.de BONDS S CL 198.000 1.8180 ! parameters taken from S-CT2 ANGLES CT2 S CL 34.000 95.0000 ! parameters taken from CT3-S-CT2 (MET) S CL OBL 90.0 125.9 160.0 2.2576 ! from OSL-CL-OBL (acetic acid) S CL CTL2 55.0 109.0 20.00 2.3260 ! from OSL-CL-CTL2 (methyl acetate) DIHEDRALS OBL CL S CT2 0.965 1 180.00 ! from OBL-CL-OSL-CTL3 OBL CL S CT2 3.85 2 180.00 ! (methyl acetate) CTL2 CL S CT2 2.05 2 180.00 ! from X-CL-OSL-X (methyl acetate) HA CT2 S CL 0.00 3 0.00 ! from X-CTL3-OSL-X (phosphate) CT1 CT2 S CL 0.7 1 180.00 ! from CTL2-CTL2-OSL-CL (ethyl acetate) S CL CTL2 HAL2 0.00 6 180.00 ! taken from OSL-CL-CTL2-HAL2 CTL2 CTL2 CL S -0.15 1 180.00 ! taken from CTL2-CTL2-CL-OSL CTL2 CTL2 CL S 0.53 2 180.00 ! (methyl propionate) IMPROPERS S X X CL 100.00 0 0.00 ! acetic acid NONBONDED ! all interactions are defined in par_all27_prot_lipid.inp