%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:15 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 9 3 0 8 0 12 0 12 0 0 32 1 8 12 12 4 6 3 3 0 0 0 0 0 0 0 0 0 9 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 F1 F2 F3 F4 F5 F6 %FLAG CHARGE %FORMAT(5E16.8) -1.03684887E+00 6.84976257E+00 1.29924999E+01 -2.04636429E+00 -2.32516548E+00 -2.32516548E+00 -4.03623945E+00 -4.03623945E+00 -4.03623945E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 6 5 1 1 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) 5.89700000E+02 3.28300000E+02 3.68700000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.50800000E+00 1.34000000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.78000000E+01 6.64000000E+01 6.43000000E+01 6.27880000E+01 7.07000000E+01 7.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.16438373E+00 1.94255229E+00 2.15408629E+00 1.97327010E+00 1.91288168E+00 1.87029563E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 4.15756030E+05 4.68919175E+05 2.06132451E+05 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 3.47061425E+02 3.91440521E+02 2.24268406E+02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 3 3 12 3 3 15 3 6 18 4 6 21 4 6 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 15 1 0 6 18 2 0 6 21 2 0 6 24 2 3 0 6 3 3 0 9 1 6 0 9 4 12 3 15 5 18 6 21 6 18 6 24 6 21 6 24 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 6 18 1 3 0 6 21 1 3 0 6 24 1 6 0 3 12 2 6 0 3 15 2 9 0 3 12 2 9 0 3 15 2 9 0 6 18 1 9 0 6 21 1 9 0 6 24 1 9 0 -6 -3 3 0 12 -3 -15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 4 5 6 7 8 9 5 6 7 8 9 6 0 8 9 9 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 c3 f f f f f f %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01