%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:00 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 10 4 6 3 12 3 12 0 0 0 38 1 3 3 0 3 4 1 4 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 S1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -2.26320966E+00 -2.26320966E+00 -9.23141718E+00 4.83255396E+00 1.48876191E+00 1.48876191E+00 1.48876191E+00 1.48876191E+00 1.48876191E+00 1.48876191E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 3.20600000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 6 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 2.33800000E+02 3.35900000E+02 4.48700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.80700000E+00 1.09300000E+00 1.49700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.56000000E+01 4.29000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.68982851E+00 1.85371499E+00 1.89647558E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.47841731E+05 3.79876399E+05 2.09861767E+06 1.32911052E+06 4.19430400E+06 6.78771368E+04 3.69471530E+04 1.42791446E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.26720080E+02 5.64885984E+02 1.17824605E+03 1.10369829E+03 2.04800000E+03 1.06076943E+02 9.21192136E+01 1.89165096E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 0 18 2 3 21 2 3 24 2 3 27 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 3 9 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 0 12 3 9 0 15 3 9 0 18 3 9 3 21 3 9 3 24 3 9 3 27 3 12 0 15 4 12 0 18 4 15 0 18 4 21 3 24 4 21 3 27 4 24 3 27 4 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 6 2 3 9 6 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 21 1 0 9 3 24 1 0 9 3 27 1 12 0 9 3 1 15 0 9 3 1 18 0 9 3 1 12 0 9 6 1 15 0 9 6 1 18 0 9 6 1 6 9 3 21 1 6 9 3 24 1 6 9 3 27 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 5 6 7 8 9 10 6 7 7 0 9 10 10 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 c3 o s4 h1 h1 h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.80000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01