%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:13 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 13 4 8 4 14 4 19 3 0 0 51 1 4 4 3 6 9 4 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -3.84672753E+00 -3.89410551E+00 -2.41263252E+00 -1.57805118E+00 -1.02044880E+00 2.05729767E+00 2.05729767E+00 2.06823105E+00 2.06823105E+00 2.23223175E+00 7.54403220E-01 7.54403220E-01 7.54403220E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 3 3 3 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 9 10 9 6 2 1 1 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) 5.60500000E+02 3.44300000E+02 3.90500000E+02 3.41500000E+02 3.31300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.08700000E+00 1.45100000E+00 1.08900000E+00 1.50500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.57000000E+01 4.96000000E+01 6.43000000E+01 4.96000000E+01 6.33000000E+01 4.75000000E+01 4.70000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14815216E+00 2.11359463E+00 2.14483604E+00 2.11516543E+00 2.07188124E+00 2.02283747E+00 1.93696723E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E+00 0.00000000E+00 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+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 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 3 21 2 3 24 2 6 27 4 12 30 6 12 33 6 12 36 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 9 3 9 12 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 27 2 6 0 15 4 6 0 18 4 9 3 21 4 9 3 24 4 9 6 27 6 9 12 30 7 9 12 33 7 9 12 36 7 15 0 18 8 21 3 24 8 30 12 33 9 30 12 36 9 33 12 36 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 3 9 6 1 3 9 12 3 6 9 12 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 9 6 27 1 3 9 12 30 2 3 9 12 33 2 3 9 12 36 2 6 9 3 21 3 6 9 3 24 3 6 9 12 30 2 6 9 12 33 2 6 9 12 36 2 15 0 6 9 3 18 0 6 9 3 12 9 3 21 3 12 9 3 24 3 12 9 6 27 1 15 0 6 27 3 18 0 6 27 3 18 0 -15 -6 4 9 21 -3 -24 4 0 9 -6 -27 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 3 1 0 6 9 12 1 3 12 -9 -6 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 10 3 4 5 8 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 10 11 12 13 8 9 10 11 12 13 7 10 10 9 0 0 12 13 13 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 c3 ha ha ha ha ha hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA 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 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 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 1.70000000E+00 1.30000000E+00 1.30000000E+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 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01