%VERSION VERSION_STAMP = V0001.000 DATE = 12/02/06 11:35:44 %FLAG TITLE %FORMAT(20a4) TMP %FLAG POINTERS %FORMAT(10I8) 17 4 8 10 17 13 33 19 0 0 86 1 10 13 19 9 14 4 6 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 C9 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.71107397E+00 -1.31382783E+00 -3.64446000E-01 -2.10285342E+00 -2.13383133E+00 -1.95160833E+00 -3.15245790E+00 -2.35614339E+00 -2.41809921E+00 1.35391689E+00 1.35209466E+00 2.41263252E+00 2.63130012E+00 2.44178820E+00 2.58756660E+00 2.35978785E+00 2.36343231E+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 1.20100000E+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 2 1 1 1 1 1 1 3 3 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 10 10 8 7 4 5 4 2 1 1 1 1 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) 4.78400000E+02 3.23500000E+02 3.66000000E+02 3.28300000E+02 3.37300000E+02 3.44300000E+02 5.60500000E+02 3.41500000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.51300000E+00 1.47200000E+00 1.50800000E+00 1.09200000E+00 1.08700000E+00 1.33900000E+00 1.08900000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.49000000E+01 6.72000000E+01 6.41010000E+01 4.70000000E+01 4.85000000E+01 6.38000000E+01 6.52000000E+01 4.67000000E+01 6.57000000E+01 4.57000000E+01 4.96000000E+01 4.70000000E+01 4.96000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.10591518E+00 2.09387240E+00 1.93888710E+00 1.92248100E+00 2.09457053E+00 2.10539158E+00 2.14815216E+00 2.03976717E+00 2.04901742E+00 2.04727209E+00 2.11516543E+00 1.92841512E+00 2.11359463E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 6.65000000E+00 3.62500000E+00 0.00000000E+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 3.14159400E+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 8.61541883E+04 9.71708117E+04 7.51607703E+03 7.62451550E+04 8.59947003E+04 6.55825601E+03 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.12529845E+02 1.26919150E+02 2.17257828E+01 1.04660679E+02 1.18043746E+02 2.00642027E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 27 5 6 30 5 9 33 6 12 36 8 15 39 6 18 42 9 21 45 6 24 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 1 3 12 3 3 15 1 6 18 4 9 21 1 12 18 7 15 24 1 21 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 27 4 0 6 30 4 0 9 33 5 3 12 36 8 3 15 39 5 6 18 42 10 9 21 45 5 12 18 42 11 15 24 48 5 18 6 27 12 18 6 30 12 18 12 36 13 21 9 33 5 21 24 48 5 24 15 39 5 24 21 45 5 27 6 30 14 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 3 15 2 0 6 18 3 0 9 21 2 3 0 6 6 3 0 9 2 3 12 18 7 3 15 24 2 6 0 9 6 6 18 12 9 9 21 24 2 12 3 15 1 15 24 21 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 36 1 0 3 15 39 2 0 6 18 42 3 0 9 21 45 2 3 0 6 27 3 3 0 6 30 3 3 0 9 33 2 3 12 18 42 1 3 15 24 48 2 6 0 9 33 2 6 18 12 36 1 9 0 6 27 3 9 0 6 30 3 9 21 24 48 2 12 3 15 39 2 12 18 6 27 3 12 18 6 30 3 15 3 12 36 1 15 24 21 45 2 21 24 15 39 2 24 21 9 33 2 27 6 18 42 3 30 6 18 42 3 33 9 21 45 2 36 12 18 42 1 39 15 24 48 2 45 21 24 48 2 0 21 -9 -33 4 18 3 -12 -36 4 3 24 -15 -39 4 6 12 -18 -42 4 9 24 -21 -45 4 15 21 -24 -48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -12 18 1 0 3 15 24 2 0 6 -18 12 3 0 9 -21 24 2 3 0 -6 18 3 3 0 9 21 2 3 12 -18 6 1 3 15 -24 21 2 6 0 -3 12 2 6 0 3 15 2 6 0 9 21 2 9 0 3 12 2 9 0 3 15 2 9 0 6 18 3 9 21 -24 15 2 12 3 15 24 2 15 3 12 18 1 6 0 -9 -3 4 0 15 -3 -12 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3 4 5 6 7 8 9 10 11 12 13 14 15 17 4 5 6 7 8 10 11 12 13 15 5 6 7 8 9 10 11 12 16 17 6 7 9 10 11 13 14 15 7 8 9 13 14 16 17 10 11 13 15 9 12 14 16 17 12 14 16 17 11 15 15 16 15 17 0 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 c3 ca ce ca c2 ca ca hc hc ha ha ha ha ha ha %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 1.70000000E+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 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