%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:22 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 4 10 5 22 4 22 4 0 0 68 1 5 4 4 5 7 4 4 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 S1 S2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.66369599E+00 -1.66369599E+00 -2.13200910E-01 -2.13200910E-01 -3.30005853E+00 -3.30005853E+00 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 8.40048030E-01 1.32840567E+00 1.32840567E+00 1.32840567E+00 1.32840567E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+01 3.20600000E+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 8 7 8 7 4 3 2 4 3 2 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) 3.03100000E+02 3.37300000E+02 2.25800000E+02 3.35900000E+02 1.61700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.82100000E+00 1.09300000E+00 2.05000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.11000000E+01 4.64000000E+01 4.64000000E+01 5.98000000E+01 4.24000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.96681238E+00 1.92108473E+00 1.92073567E+00 1.83085117E+00 1.90834382E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.33333333E-01 3.50000000E+00 6.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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) 1.04308023E+06 2.09861767E+06 4.19430400E+06 9.71708117E+04 2.02461849E+05 7.51607703E+03 6.78771368E+04 1.42791446E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.17824605E+03 2.04800000E+03 1.26919150E+02 2.25248294E+02 2.17257828E+01 1.06076943E+02 1.89165096E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 2 3 30 2 3 33 2 6 36 4 6 39 4 9 42 4 9 45 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 3 9 15 3 12 15 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 36 2 0 6 39 2 3 9 42 2 3 9 45 2 6 0 18 3 6 0 21 3 6 0 24 3 9 3 27 3 9 3 30 3 9 3 33 3 12 6 36 5 12 6 39 5 15 9 42 5 15 9 45 5 18 0 21 6 18 0 24 6 21 0 24 6 27 3 30 6 27 3 33 6 30 3 33 6 36 6 39 7 42 9 45 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 15 4 9 15 12 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 18 0 6 12 4 21 0 6 12 4 24 0 6 12 4 12 15 9 42 1 12 15 9 45 1 15 9 3 27 4 15 9 3 30 4 15 9 3 33 4 15 12 6 36 1 15 12 6 39 1 18 0 6 36 4 18 0 6 39 4 21 0 6 36 4 21 0 6 39 4 24 0 6 36 4 24 0 6 39 4 27 3 9 42 4 27 3 9 45 4 30 3 9 42 4 30 3 9 45 4 33 3 9 42 4 33 3 9 45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 15 1 3 9 15 12 1 6 12 15 9 2 6 12 -15 9 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 6 7 8 9 13 14 4 5 6 10 11 12 15 16 4 5 6 7 8 9 13 14 5 6 10 11 12 15 16 6 7 8 9 13 14 15 16 10 11 12 13 14 15 16 8 9 13 14 9 13 14 13 14 11 12 15 16 12 15 16 15 16 14 0 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) c3 c3 c3 c3 ss ss hc hc hc hc hc hc h1 h1 h1 h1 %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 1.80000000E+00 1.80000000E+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 9.60000000E-01 9.60000000E-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