%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:15 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 4 4 14 8 22 17 25 0 0 85 1 14 22 25 4 5 3 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 F1 F2 F3 F4 F5 F6 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) -1.92974157E+00 -1.92974157E+00 -1.69467390E+00 -1.69467390E+00 -1.97347509E+00 -1.97347509E+00 1.25843204E+01 1.25843204E+01 -4.22939583E+00 -4.22939583E+00 -4.22939583E+00 -4.22939583E+00 -4.22939583E+00 -4.22939583E+00 2.73881169E+00 2.73881169E+00 2.96659044E+00 2.96659044E+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 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 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 3 3 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 11 10 12 11 5 4 2 1 1 2 1 1 2 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 3.44300000E+02 3.23500000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.34650000E+01 7.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.91663414E+00 1.87029563E+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 4.15756030E+05 4.68919175E+05 2.06132451E+05 7.62451550E+04 8.59947003E+04 3.60700839E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 3.47061425E+02 3.91440521E+02 2.24268406E+02 1.04660679E+02 1.18043746E+02 6.60630842E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 9 51 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 12 18 3 15 21 3 18 24 4 18 27 4 18 30 4 21 33 4 21 36 4 21 39 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 45 2 0 6 48 2 3 0 42 2 3 9 51 2 6 0 42 2 9 3 45 2 12 6 48 2 15 9 51 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 6 12 18 3 9 15 12 1 9 15 21 3 12 15 21 3 12 18 24 4 12 18 27 4 12 18 30 4 15 12 18 3 15 21 33 4 15 21 36 4 15 21 39 4 24 18 27 5 24 18 30 5 27 18 30 5 33 21 36 5 33 21 39 5 36 21 39 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 51 1 3 0 6 48 1 6 0 3 45 1 42 0 3 9 1 42 0 6 12 1 12 15 9 51 1 15 9 3 45 1 15 12 6 48 1 18 12 6 48 1 21 15 9 51 1 42 0 3 45 1 42 0 6 48 1 45 3 9 51 1 42 0 -6 -3 3 0 9 -3 -45 3 0 12 -6 -48 3 3 15 -9 -51 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 0 6 12 18 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 21 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 21 1 6 12 18 24 2 6 12 18 27 2 6 12 18 30 2 9 15 12 18 1 9 15 21 33 2 9 15 21 36 2 9 15 21 39 2 12 15 21 33 2 12 15 21 36 2 12 15 21 39 2 15 12 18 24 2 15 12 18 27 2 15 12 18 30 2 18 12 15 21 1 6 15 -12 -18 3 21 9 -15 -12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 15 16 17 18 3 4 5 6 8 15 16 17 18 4 5 6 7 8 9 10 11 15 16 17 5 6 7 8 12 13 14 15 16 18 6 7 8 9 10 11 12 13 14 15 17 18 7 8 9 10 11 12 13 14 16 17 18 8 9 10 11 17 12 13 14 18 10 11 11 0 13 14 14 0 16 17 18 0 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 f f f f f f 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 BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+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 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01