%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:48:12 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 4 12 9 24 12 33 15 0 0 102 1 9 12 15 4 5 3 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -2.46912165E+00 -2.46912165E+00 -2.46912165E+00 -1.11702699E+00 -1.11702699E+00 -1.11702699E+00 -1.09151577E+00 -1.09151577E+00 -1.09151577E+00 2.36707677E+00 2.36707677E+00 2.36707677E+00 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-01 7.70803290E-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 1.20100000E+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 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 2 3 3 3 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 15 14 10 9 8 5 5 5 1 1 1 2 1 1 2 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 6.38000000E+01 4.85000000E+01 4.70000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.10539158E+00 2.09457053E+00 1.92248100E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 %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 27 2 3 30 2 6 33 2 18 36 4 18 39 4 18 42 4 21 45 4 21 48 4 21 51 4 24 54 4 24 57 4 24 60 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 1 3 9 1 3 15 1 6 12 1 6 15 1 9 18 3 12 21 3 15 24 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 0 27 3 9 3 30 3 9 18 36 4 9 18 39 4 9 18 42 4 12 0 27 3 12 6 33 3 12 21 45 4 12 21 48 4 12 21 51 4 15 3 30 3 15 6 33 3 15 24 54 4 15 24 57 4 15 24 60 4 36 18 39 5 36 18 42 5 39 18 42 5 45 21 48 5 45 21 51 5 48 21 51 5 54 24 57 5 54 24 60 5 57 24 60 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 18 2 0 12 6 1 0 12 21 2 3 9 18 2 3 15 6 1 3 15 24 2 6 12 21 2 6 15 24 2 9 0 12 1 9 3 15 1 12 6 15 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 30 1 0 9 18 36 2 0 9 18 39 2 0 9 18 42 2 0 12 6 33 1 0 12 21 45 2 0 12 21 48 2 0 12 21 51 2 27 0 9 3 1 3 9 18 36 2 3 9 18 39 2 3 9 18 42 2 3 15 6 33 1 3 15 24 54 2 3 15 24 57 2 3 15 24 60 2 27 0 12 6 1 6 12 21 45 2 6 12 21 48 2 6 12 21 51 2 6 15 3 30 1 6 15 24 54 2 6 15 24 57 2 6 15 24 60 2 27 0 9 18 1 18 9 3 30 1 27 0 12 21 1 21 12 6 33 1 24 15 3 30 1 24 15 6 33 1 27 0 -12 -9 3 9 15 -3 -30 3 12 15 -6 -33 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 15 1 0 12 -6 15 1 12 0 9 3 1 3 15 -6 12 1 9 0 12 6 1 6 15 -3 9 1 9 0 12 21 1 9 3 15 24 1 12 0 9 18 1 12 6 15 24 1 15 3 9 18 1 15 6 12 21 1 0 3 -9 -18 3 21 0 -12 -6 3 24 3 -15 -6 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 13 14 15 16 17 18 3 4 5 6 7 9 10 11 12 13 14 15 19 20 21 4 5 6 8 9 10 11 12 16 17 18 19 20 21 5 6 7 8 9 10 11 13 14 15 6 7 8 9 10 12 16 17 18 7 8 9 11 12 19 20 21 10 11 13 14 15 10 12 16 17 18 11 12 19 20 21 0 0 0 14 15 15 0 17 18 18 0 20 21 21 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 c3 ha ha ha hc hc hc hc hc hc 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 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 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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01