%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:30 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 8 9 16 11 27 14 0 0 79 1 9 11 14 7 9 4 7 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.34298351E+00 -1.34298351E+00 -2.69690040E+00 -2.69690040E+00 -3.70823805E+00 -6.03158130E-01 1.04504890E+01 -1.24276086E+00 -9.62684109E+00 2.61490005E+00 2.61490005E+00 2.49827733E+00 2.49827733E+00 -6.19558200E-02 8.81959320E-01 8.81959320E-01 8.81959320E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1 1 1 2 3 4 4 4 4 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 11 10 8 8 4 5 1 1 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.49700000E+02 3.23500000E+02 6.48000000E+02 3.48600000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.51300000E+00 1.21400000E+00 1.08400000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.38000000E+01 6.87000000E+01 5.03000000E+01 4.70000000E+01 5.54000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.10539158E+00 2.15443535E+00 2.08916001E+00 1.92248100E+00 2.09439600E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 1.05000000E+01 %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 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.62451550E+04 8.59947003E+04 4.77908183E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 3.93690817E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.55825601E+03 5.34045360E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.03580945E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 9.40124296E+01 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 18 39 6 21 42 7 21 45 7 21 48 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 21 4 18 24 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 3 9 36 2 6 0 27 2 9 3 30 2 12 0 27 2 12 3 30 2 12 18 39 6 15 6 33 2 15 9 36 2 15 21 42 7 15 21 45 7 15 21 48 7 24 18 39 8 42 21 45 9 42 21 48 9 45 21 48 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 21 4 9 3 12 1 9 15 21 4 12 18 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 30 1 0 12 18 39 1 27 0 12 3 1 3 12 18 39 1 6 15 9 36 1 6 15 21 42 2 6 15 21 45 2 6 15 21 48 2 9 15 6 33 1 9 15 21 42 2 9 15 21 45 2 9 15 21 48 2 12 0 6 33 1 12 3 9 36 1 27 0 6 15 1 15 9 3 30 1 27 0 12 18 1 18 12 3 30 1 21 15 6 33 1 21 15 9 36 1 27 0 6 33 1 30 3 9 36 1 27 0 -12 -6 3 9 12 -3 -30 3 0 15 -6 -33 3 3 15 -9 -36 3 12 39 -18 -24 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 21 1 0 12 -3 9 1 0 12 18 24 1 3 9 15 6 1 3 9 15 21 1 6 0 -12 3 1 3 12 18 24 1 6 0 12 18 1 9 3 12 18 1 12 0 6 15 1 12 3 -9 15 1 18 0 -12 -3 3 6 9 -15 -21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 14 3 4 5 6 7 8 9 10 11 13 14 4 5 6 7 8 10 12 13 15 16 17 5 6 7 8 11 12 13 15 16 17 6 7 9 10 11 12 13 14 8 10 11 12 13 15 16 17 9 10 11 14 12 13 15 16 17 14 12 13 0 0 0 16 17 17 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c c3 o ha ha ha ha h4 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA 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 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 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 8.50000000E-01