%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:30 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 9 4 4 5 8 5 15 5 0 0 35 1 5 5 5 5 7 3 5 0 0 0 0 0 0 0 0 0 9 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 S1 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -2.85543441E+00 -2.85543441E+00 -3.08321316E+00 -3.08321316E+00 1.51245090E-01 2.77525629E+00 2.77525629E+00 3.08867985E+00 3.08867985E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 6 5 4 2 1 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) 4.18300000E+02 5.04000000E+02 3.47200000E+02 2.79300000E+02 3.50100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.42900000E+00 1.37100000E+00 1.08500000E+00 1.73700000E+00 1.08300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.82000000E+01 4.66000000E+01 6.36000000E+01 4.72000000E+01 4.84000000E+01 6.70000000E+01 4.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.99299233E+00 2.15967134E+00 2.06245646E+00 2.25339556E+00 2.14483604E+00 1.56922620E+00 2.05512607E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.00000000E+00 1.10000000E+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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 1.86068943E+06 4.19430400E+06 7.62451550E+04 1.79647996E+05 5.71629601E+03 6.37148278E+04 1.50848032E+05 4.64559155E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04466382E+03 2.04800000E+03 1.04660679E+02 2.09772716E+02 1.85196588E+01 9.56748258E+01 1.92224012E+02 1.66953734E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 3 6 21 5 9 24 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 2 6 12 4 9 12 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 6 21 4 3 0 15 2 3 9 24 4 6 0 15 5 9 3 18 5 12 6 21 7 12 9 24 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 3 3 0 6 1 3 9 12 3 6 12 9 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 3 0 6 21 1 6 0 3 18 1 6 12 9 24 2 15 0 3 9 1 9 12 6 21 2 15 0 6 12 1 12 9 3 18 1 15 0 3 18 1 15 0 6 21 1 18 3 9 24 1 15 0 -6 -3 3 0 9 -3 -18 3 0 21 -6 -12 3 3 24 -9 -12 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -9 12 1 0 6 -12 9 2 3 0 -6 12 1 3 9 -12 6 2 6 0 -3 9 1 %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 7 8 9 7 8 9 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cc cc cd cd ss ha ha h4 h4 %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 1.70000000E+00 1.80000000E+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 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01