%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:13 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 4 10 5 20 4 34 3 0 0 69 1 5 4 3 5 8 7 4 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -4.06539513E+00 -4.06539513E+00 -3.00850173E+00 -3.00850173E+00 -8.14536810E-01 -8.14536810E-01 2.01720861E+00 2.01720861E+00 2.01720861E+00 2.01720861E+00 2.16298701E+00 2.16298701E+00 8.45514720E-01 8.45514720E-01 8.45514720E-01 8.45514720E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+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 2 2 3 3 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 10 9 9 8 2 1 2 1 2 2 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) 5.89700000E+02 3.44300000E+02 3.28300000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.32400000E+00 1.08700000E+00 1.50800000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.43000000E+01 5.00000000E+01 6.37000000E+01 4.70000000E+01 4.57000000E+01 4.64000000E+01 3.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.15408629E+00 2.11080210E+00 1.93661817E+00 1.92841512E+00 2.04727209E+00 1.92073567E+00 2.05338075E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.15000000E+00 3.80000000E-01 1.55555556E-01 6.65000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 %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 18 2 0 21 2 3 24 2 3 27 2 6 30 2 9 33 2 12 36 5 12 39 5 15 42 5 15 45 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 3 9 15 3 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 30 2 3 9 33 2 6 0 18 2 6 0 21 2 6 12 36 4 6 12 39 4 9 3 24 2 9 3 27 2 9 15 42 4 9 15 45 4 12 6 30 5 12 15 42 6 12 15 45 6 15 9 33 5 15 12 36 6 15 12 39 6 18 0 21 7 24 3 27 7 36 12 39 8 42 15 45 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 15 3 9 15 12 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 36 2 0 6 -12 36 3 0 6 12 39 2 0 6 -12 39 3 3 9 15 42 2 3 9 -15 42 3 3 9 15 45 2 3 9 -15 45 3 6 12 15 42 4 6 12 15 45 4 9 15 12 36 4 9 15 12 39 4 18 0 6 12 5 21 0 6 12 5 12 15 9 33 1 15 9 3 24 5 15 9 3 27 5 15 12 6 30 1 18 0 6 30 5 21 0 6 30 5 24 3 9 33 5 27 3 9 33 5 30 6 12 36 1 30 6 12 39 1 33 9 15 42 1 33 9 15 45 1 36 12 15 42 6 36 12 15 45 6 39 12 15 42 6 39 12 15 45 6 21 0 -18 -6 7 9 24 -3 -27 7 0 12 -6 -30 7 3 15 -9 -33 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 15 1 3 9 15 12 1 6 12 15 9 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 6 7 8 11 13 14 4 5 6 9 10 12 15 16 4 5 6 7 8 11 13 14 15 16 5 6 9 10 12 13 14 15 16 6 7 8 11 12 13 14 15 16 9 10 11 12 13 14 15 16 8 11 11 10 12 12 13 14 15 16 14 15 16 15 16 16 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c2 c2 c2 c2 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 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 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