%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:50 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 6 10 9 20 11 33 14 0 0 93 1 9 11 14 7 9 6 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.64000700E+00 -2.97752382E+00 -3.95059464E+00 -2.83538988E+00 -6.14091510E-01 2.28689865E+00 -1.57805118E+00 -8.78314860E-01 -9.12390561E+00 2.39987691E+00 2.42903259E+00 2.41263252E+00 2.72787831E+00 6.61469490E-01 6.61469490E-01 6.61469490E-01 8.65559250E-01 8.65559250E-01 7.62967701E+00 %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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 9 11 12 6 6 7 3 2 1 1 1 4 3 2 1 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 3.23500000E+02 3.86100000E+02 3.03100000E+02 3.37300000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36200000E+00 1.53500000E+00 1.09200000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.98000000E+01 6.25000000E+01 4.70000000E+01 4.89000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.09334880E+00 2.00032271E+00 1.92248100E+00 1.91061275E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 9.00000000E-01 1.55555556E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.01803794E+05 7.91544157E+05 5.81803229E+05 7.62451550E+04 8.59947003E+04 6.00750218E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.82786631E+04 6.55825601E+03 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.14502845E+02 6.93079947E+02 6.99746810E+02 1.04660679E+02 1.18043746E+02 1.16187983E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.25287818E+02 2.00642027E+01 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 18 39 6 18 42 6 18 45 6 21 48 6 21 51 6 24 54 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 12 1 6 15 1 9 12 1 9 15 1 12 21 3 15 24 4 18 21 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 6 0 27 2 12 3 30 2 12 9 36 2 12 21 48 6 12 21 51 6 15 6 33 2 15 9 36 2 15 24 54 7 18 21 48 8 18 21 51 8 21 18 39 8 21 18 42 8 21 18 45 8 39 18 42 9 39 18 45 9 42 18 45 9 48 21 51 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 12 9 1 3 12 21 3 6 15 9 1 6 15 24 4 9 12 21 3 9 15 24 4 12 9 15 1 12 21 18 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 33 1 3 12 9 36 1 3 12 21 48 2 3 12 21 51 2 6 0 3 30 1 6 15 9 36 1 6 15 24 54 3 9 12 3 30 1 9 12 21 48 2 9 12 21 51 2 9 15 6 33 1 9 15 24 54 3 27 0 3 12 1 12 21 18 39 4 12 21 18 42 4 12 21 18 45 4 27 0 6 15 1 21 12 3 30 1 21 12 9 36 1 24 15 6 33 1 24 15 9 36 1 27 0 3 30 1 27 0 6 33 1 39 18 21 48 5 39 18 21 51 5 42 18 21 48 5 42 18 21 51 5 45 18 21 48 5 45 18 21 51 5 27 0 -6 -3 6 0 12 -3 -30 6 0 15 -6 -33 6 12 15 -9 -36 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 9 1 0 3 12 21 1 0 6 -15 9 1 0 6 15 24 1 3 0 6 15 1 3 12 -9 15 1 3 12 21 18 2 6 0 3 12 1 6 15 -9 12 1 9 12 21 18 2 12 9 15 24 1 15 9 12 21 1 3 9 -12 -21 6 6 9 -15 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 3 4 5 6 7 8 10 11 12 13 17 18 4 5 6 9 10 11 12 13 19 5 6 7 8 9 11 12 13 17 18 19 6 7 8 9 10 11 13 14 15 16 17 18 8 9 10 12 13 19 8 14 15 16 17 18 11 13 14 15 16 17 18 12 13 19 11 12 0 0 0 15 16 17 18 16 17 18 17 18 18 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) ca ca ca ca ca ca c3 c3 oh ha ha ha ha hc hc hc hc hc ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA 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 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 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 1.30000000E+00 8.00000000E-01 %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 8.50000000E-01 8.50000000E-01