%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:46 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 5 3 3 1 6 0 0 0 0 0 11 1 1 0 0 2 2 0 3 0 0 0 0 0 0 0 0 0 5 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 F1 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) 2.85907887E+00 -4.65397542E+00 5.97691440E-01 5.97691440E-01 5.97691440E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.90000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.63800000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.34400000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.16000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.88233841E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 4.68919175E+05 2.06132451E+05 6.78771368E+04 2.81053481E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 3.91440521E+02 2.24268406E+02 1.06076943E+02 5.89836782E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 6 2 0 9 2 0 12 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 1 3 0 9 1 3 0 12 1 6 0 9 2 6 0 12 2 9 0 12 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 3 4 5 4 5 5 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 f h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01