%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:02 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 10 2 6 3 10 2 15 1 0 0 34 1 3 2 1 4 5 3 3 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -3.81210516E+00 -3.81210516E+00 -2.51467740E+00 -2.51467740E+00 2.05000875E+00 2.05000875E+00 2.05000875E+00 2.05000875E+00 2.22494283E+00 2.22494283E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 1 1 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 7 6 2 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.60500000E+02 3.44300000E+02 3.90500000E+02 3.41500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.08700000E+00 1.45100000E+00 1.08900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.57000000E+01 4.96000000E+01 4.96000000E+01 4.75000000E+01 3.80000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.11359463E+00 2.11516543E+00 2.02283747E+00 2.05338075E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+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) 3.14159400E+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 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 3 18 2 3 21 2 6 24 4 9 27 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 24 2 3 9 27 2 6 0 12 3 6 0 15 3 6 9 27 4 9 3 18 3 9 3 21 3 9 6 24 4 12 0 15 5 18 3 21 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 3 9 6 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 9 27 1 3 9 6 24 1 6 9 3 18 2 6 9 3 21 2 12 0 6 9 2 15 0 6 9 2 12 0 6 24 2 15 0 6 24 2 18 3 9 27 2 21 3 9 27 2 24 6 9 27 1 15 0 -12 -6 3 9 18 -3 -21 3 0 9 -6 -24 3 3 6 -9 -27 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 3 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 9 10 3 4 7 8 9 10 4 5 6 7 8 9 10 5 6 7 8 9 10 6 9 9 8 10 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) c2 c2 ce ce ha ha ha ha ha ha %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 1.70000000E+00 1.70000000E+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 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01