%VERSION VERSION_STAMP = V0001.000 DATE = 09/24/09 23:13:31 %FLAG TITLE %FORMAT(20a4) TMP %FLAG POINTERS %FORMAT(10I8) 15 4 8 7 16 8 27 9 0 0 68 1 7 8 9 4 5 3 4 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.40311710E+00 -2.39805468E+00 -2.37072123E+00 -9.84004200E-01 -2.30512095E+00 -2.31240987E+00 -2.45636604E+00 2.36889900E+00 2.37072123E+00 8.01781200E-01 7.56225450E-01 8.36403570E-01 2.36525454E+00 2.36343231E+00 2.36707677E+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 1.00800000E+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 2 1 1 1 3 3 4 4 4 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 11 7 6 5 5 1 1 2 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 3.44300000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.51300000E+00 1.08700000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 4.70000000E+01 6.38000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 1.92248100E+00 2.10539158E+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) 3 21 3 6 24 3 9 27 4 9 30 4 9 33 4 12 36 3 15 39 3 18 42 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 0 9 2 3 12 1 6 15 1 12 18 1 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 6 24 2 0 9 27 3 0 9 30 3 0 9 33 3 3 12 36 2 6 15 39 2 12 3 21 2 12 18 42 2 15 6 24 2 15 18 42 2 18 12 36 2 18 15 39 2 27 9 30 5 27 9 33 5 30 9 33 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 1 0 6 15 1 3 0 6 1 3 0 9 4 3 12 18 1 6 0 9 4 6 15 18 1 12 18 15 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 12 36 1 0 6 15 39 1 3 0 6 24 1 3 0 9 27 2 3 0 9 30 2 3 0 9 33 2 3 12 18 42 1 6 0 3 21 1 6 0 9 27 2 6 0 9 30 2 6 0 9 33 2 6 15 18 42 1 9 0 3 21 1 9 0 6 24 1 12 18 15 39 1 15 18 12 36 1 18 12 3 21 1 18 15 6 24 1 21 3 12 36 1 24 6 15 39 1 36 12 18 42 1 39 15 18 42 1 0 12 -3 -21 3 0 15 -6 -24 3 3 18 -12 -36 3 6 18 -15 -39 3 12 15 -18 -42 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 12 18 1 0 6 -15 18 1 3 0 6 15 1 3 12 -18 15 1 6 0 3 12 1 6 15 -18 12 1 9 0 3 12 1 9 0 6 15 1 9 0 -6 -3 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 3 4 5 6 7 8 9 10 11 12 13 15 4 5 6 7 8 9 10 11 12 14 15 5 6 8 9 10 11 12 6 7 8 13 14 15 7 9 13 14 15 8 9 13 14 15 13 14 11 12 12 0 15 15 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 c3 ca ca ca ha ha hc hc hc ha ha ha %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) GB/VI radii (gbvi) %FLAG RADII %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.80000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 1.25000000E+00 %FLAG SCREEN %FORMAT(5E16.8) -1.19900000E-01 -1.19900000E-01 -1.19900000E-01 -2.86300000E-01 -1.19900000E-01 -1.19900000E-01 -1.19900000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01 2.43700000E-01