%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:07:55 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 13 4 8 4 15 3 26 2 0 0 51 1 4 3 2 4 7 5 4 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) -4.03806168E+00 -4.03806168E+00 -2.96659044E+00 -2.96659044E+00 -3.68090460E-01 2.03360868E+00 2.03360868E+00 2.03360868E+00 2.03360868E+00 2.18303154E+00 2.18303154E+00 9.40270680E-01 9.40270680E-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 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 7 8 2 1 2 1 2 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) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 5.00000000E+01 6.46000000E+01 4.70000000E+01 4.57000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.91480154E+00 1.92841512E+00 2.04727209E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 6.65000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 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 %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 2 9 30 2 12 33 4 12 36 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 27 2 3 9 30 2 6 0 15 2 6 0 18 2 6 12 33 4 6 12 36 4 9 3 21 2 9 3 24 2 9 12 33 4 9 12 36 4 12 6 27 5 12 9 30 5 15 0 18 6 21 3 24 6 33 12 36 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 12 1 6 12 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 33 2 0 6 -12 33 3 0 6 12 36 2 0 6 -12 36 3 3 9 12 33 2 3 9 -12 33 3 3 9 12 36 2 3 9 -12 36 3 6 12 9 30 1 9 12 6 27 1 15 0 6 12 4 18 0 6 12 4 12 9 3 21 4 12 9 3 24 4 15 0 6 27 4 18 0 6 27 4 21 3 9 30 4 24 3 9 30 4 27 6 12 33 1 27 6 12 36 1 30 9 12 33 1 30 9 12 36 1 18 0 -15 -6 5 9 21 -3 -24 5 0 12 -6 -27 5 3 12 -9 -30 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 9 1 3 9 12 6 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 7 10 12 13 3 4 5 8 9 11 12 13 4 5 6 7 10 11 12 13 5 8 9 10 11 12 13 6 7 8 9 10 11 12 13 7 10 10 9 11 11 12 13 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 c2 c2 c3 ha ha ha ha ha ha 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