%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:42 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 4 10 14 22 20 42 33 0 0 125 1 14 20 33 5 7 5 4 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.23223175E+00 -2.23223175E+00 -2.18303154E+00 -2.18303154E+00 -2.21218722E+00 -2.21218722E+00 -3.93601680E-01 -1.15164936E+00 -1.11338253E+00 -1.11338253E+00 -7.36180920E-01 -7.36180920E-01 2.35067670E+00 2.35067670E+00 2.41263252E+00 2.41263252E+00 2.43449928E+00 2.43449928E+00 1.02591549E+00 1.02591549E+00 1.02591549E+00 1.02591549E+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 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 10 9 11 11 9 12 9 8 6 5 2 2 1 1 1 1 3 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 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.25000000E+01 4.70000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.00032271E+00 1.92248100E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 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 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 %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 36 2 3 39 2 6 42 2 9 45 2 12 48 2 15 51 2 30 54 5 30 57 5 33 60 5 33 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 15 1 6 18 1 9 18 1 12 24 1 15 27 1 18 21 1 21 24 1 21 27 1 24 30 3 27 33 3 30 33 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 0 12 48 2 3 9 45 2 3 15 51 2 6 0 36 2 9 3 39 2 12 0 36 2 15 3 39 2 18 6 42 2 18 9 45 2 24 12 48 2 24 30 54 5 24 30 57 5 27 15 51 2 27 33 60 5 27 33 63 5 30 33 60 6 30 33 63 6 33 30 54 6 33 30 57 6 54 30 57 7 60 33 63 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 1 0 12 24 1 3 9 18 1 3 15 27 1 6 0 12 1 6 18 9 1 6 18 21 1 9 3 15 1 9 18 21 1 12 24 21 1 12 24 30 3 15 27 21 1 15 27 33 3 18 21 24 1 18 21 27 1 21 24 30 3 21 27 33 3 24 21 27 1 24 30 33 4 27 33 30 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 0 12 48 1 6 18 9 45 1 9 3 15 51 1 9 18 6 42 1 12 0 6 42 1 12 24 30 54 2 12 24 30 57 2 15 3 9 45 1 15 27 33 60 2 15 27 33 63 2 36 0 6 18 1 18 9 3 39 1 21 18 6 42 1 21 18 9 45 1 21 24 12 48 1 21 24 30 54 2 21 24 30 57 2 21 27 15 51 1 21 27 33 60 2 21 27 33 63 2 36 0 12 24 1 24 30 33 60 3 24 30 33 63 3 27 15 3 39 1 27 33 30 54 3 27 33 30 57 3 30 24 12 48 1 33 27 15 51 1 36 0 6 42 1 36 0 12 48 1 39 3 9 45 1 39 3 15 51 1 54 30 33 60 4 54 30 33 63 4 57 30 33 60 4 57 30 33 63 4 36 0 -12 -6 5 9 15 -3 -39 5 0 18 -6 -42 5 3 18 -9 -45 5 0 24 -12 -48 5 3 27 -15 -51 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 9 1 0 6 18 21 1 0 12 -24 21 1 0 12 24 30 1 3 9 18 6 1 3 9 18 21 1 3 15 -27 21 1 3 15 27 33 1 6 0 12 24 1 6 18 -21 24 1 6 18 21 27 1 9 3 15 27 1 9 18 21 24 1 9 18 -21 27 1 12 0 6 18 1 12 24 -21 18 1 12 24 21 27 1 12 24 30 33 2 15 3 9 18 1 15 27 -21 18 1 15 27 21 24 1 15 27 33 30 2 18 21 24 30 1 18 21 27 33 1 21 24 -30 33 2 21 27 -33 30 2 24 21 -27 33 1 24 30 -33 27 3 27 21 -24 30 1 6 9 -18 -21 5 18 24 -21 -27 5 12 21 -24 -30 5 33 15 -27 -21 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 7 8 9 11 13 15 17 3 4 6 7 8 10 12 14 16 18 4 5 7 8 9 10 13 15 16 17 6 7 8 9 10 14 15 16 18 7 8 9 10 11 12 13 15 17 19 20 7 8 9 10 11 12 14 16 18 21 22 8 9 10 11 12 13 14 15 16 9 10 11 12 15 16 17 18 19 20 21 22 10 11 12 13 17 19 20 21 22 11 12 14 18 19 20 21 22 12 17 19 20 21 22 18 19 20 21 22 15 17 16 18 0 0 0 0 20 21 22 21 22 22 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 ca ca ca ca c3 c3 ha ha ha ha ha ha 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 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 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 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 1.70000000E+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 %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 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