%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:57 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 4 6 4 12 6 18 0 0 0 48 1 4 6 0 3 5 1 4 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 O2 S1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -6.66753957E+00 -6.66753957E+00 -1.19447176E+01 -1.19447176E+01 2.46565941E+01 2.09556450E+00 2.09556450E+00 2.09556450E+00 2.09556450E+00 2.09556450E+00 2.09556450E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+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 2 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 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) 2.54000000E+02 3.35900000E+02 5.41100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.77400000E+00 1.09300000E+00 1.43600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.14000000E+01 6.66000000E+01 7.46000000E+01 4.39000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.79472284E+00 1.89054146E+00 2.09125441E+00 1.88687626E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.44444444E-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 15 2 0 18 2 0 21 2 3 24 2 3 27 2 3 30 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 12 1 6 12 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 0 15 4 12 0 18 4 12 0 21 4 12 3 24 4 12 3 27 4 12 3 30 4 15 0 18 5 15 0 21 5 18 0 21 5 24 3 27 5 24 3 30 5 27 3 30 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 1 0 12 6 2 0 12 9 2 3 12 6 2 3 12 9 2 6 12 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 24 1 0 12 3 27 1 0 12 3 30 1 15 0 12 3 1 18 0 12 3 1 21 0 12 3 1 15 0 12 6 1 18 0 12 6 1 21 0 12 6 1 6 12 3 24 1 6 12 3 27 1 6 12 3 30 1 15 0 12 9 1 18 0 12 9 1 21 0 12 9 1 9 12 3 24 1 9 12 3 27 1 9 12 3 30 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 11 4 5 6 7 8 9 10 11 5 6 7 8 9 10 11 6 7 8 9 10 11 7 8 8 0 10 11 11 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 o s6 h1 h1 h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+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 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01