%VERSION VERSION_STAMP = V0001.000 DATE = 07/06/04 12:01:15 %FLAG TITLE %FORMAT(20a4) CYS %FLAG POINTERS %FORMAT(10I8) 6 6 3 0 3 0 0 0 0 0 16 1 0 0 0 5 5 2 6 0 1 2 4 3 1 0 0 0 6 0 0 %FLAG ATOM_NAME %FORMAT(20a4) CB HB2 HB3 SG HG HB1 %FLAG CHARGE %FORMAT(5E16.8) -2.24316513E+00 1.46871738E+00 1.46871738E+00 -5.68353537E+00 3.52237059E+00 1.46871738E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 5 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) CYS %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.50000000E+02 2.37000000E+02 3.20000000E+02 2.74000000E+02 5.53000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09000000E+00 1.81000000E+00 1.41000000E+00 1.33600000E+00 9.60000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.30000000E+01 5.50000000E+01 3.30000000E+01 5.00000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.67551680E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.78771368E+04 3.25969625E+03 2.09861767E+06 1.42791446E+05 4.19430400E+06 7.91544157E+05 4.66922514E+04 1.61587928E+06 5.81803229E+05 2.56678134E+03 5.94667300E+01 5.97860700E+03 1.40467023E+03 1.39982777E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.06076943E+02 1.43076527E+01 1.17824605E+03 1.89165096E+02 2.04800000E+03 6.93079947E+02 1.03606917E+02 1.21753341E+03 6.99746810E+02 2.06278363E+01 1.93248820E+00 3.87070358E+01 1.79702257E+01 9.37598976E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 15 1 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 0 6 3 3 0 15 3 6 0 15 3 %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 6 3 4 5 6 4 5 6 5 6 6 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) CT H1 H1 SH HS H1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.80000000E+00 8.00000000E-01 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 %FLAG PERT_BOND_ATOMS %FORMAT(10I8) 9 12 0 9 %FLAG PERT_BOND_PARAMS %FORMAT(10I8) 4 2 5 3 %FLAG PERT_ANGLE_ATOMS %FORMAT(10I8) 0 9 12 3 0 9 6 0 9 9 0 15 %FLAG PERT_ANGLE_PARAMS %FORMAT(10I8) 1 4 4 4 2 5 5 5 %FLAG PERT_DIHEDRAL_ATOMS %FORMAT(10I8) 3 0 9 12 6 0 9 12 15 0 9 12 %FLAG PERT_DIHEDRAL_PARAMS %FORMAT(10I8) 1 1 1 2 2 2 %FLAG PERT_RESIDUE_NAME %FORMAT(20a4) CYS %FLAG PERT_ATOM_NAME %FORMAT(20a4) CB HB2 HB3 SG HG HB1 %FLAG PERT_ATOM_SYMBOL %FORMAT(20a4) CT H1 H1 OH HO H1 %FLAG ALMPER %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG IAPER %FORMAT(10I8) 0 0 0 1 1 0 %FLAG PERT_ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 4 6 2 %FLAG PERT_CHARGE %FORMAT(5E16.8) -2.24316513E+00 1.46871738E+00 1.46871738E+00 -1.19283176E+01 7.79003325E+00 1.46871738E+00