%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:49:57 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 2 14 5 29 7 42 9 0 0 104 1 5 7 9 2 3 5 2 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.62542916E+00 -1.50698421E+00 -1.50698421E+00 -1.50698421E+00 -1.23911640E+00 -1.02044880E+00 5.79469140E-01 5.79469140E-01 5.79469140E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 5.92224750E-01 6.68758410E-01 6.68758410E-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 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 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 15 14 13 15 14 4 3 2 2 1 1 2 1 1 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+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 2 6 39 2 6 42 2 9 45 2 9 48 2 9 51 2 12 54 2 12 57 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 1 6 15 1 9 15 1 12 15 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 54 2 0 12 57 2 12 0 18 2 12 0 21 2 12 0 24 2 15 3 27 2 15 3 30 2 15 3 33 2 15 6 36 2 15 6 39 2 15 6 42 2 15 9 45 2 15 9 48 2 15 9 51 2 15 12 54 2 15 12 57 2 18 0 21 3 18 0 24 3 21 0 24 3 27 3 30 3 27 3 33 3 30 3 33 3 36 6 39 3 36 6 42 3 39 6 42 3 45 9 48 3 45 9 51 3 48 9 51 3 54 12 57 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 3 15 6 1 3 15 9 1 3 15 12 1 6 15 9 1 6 15 12 1 9 15 12 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 15 6 36 4 3 15 6 39 4 3 15 6 42 4 3 15 9 45 4 3 15 9 48 4 3 15 9 51 4 3 15 12 54 4 3 15 12 57 4 6 15 3 27 4 6 15 3 30 4 6 15 3 33 4 6 15 9 45 4 6 15 9 48 4 6 15 9 51 4 6 15 12 54 4 6 15 12 57 4 9 15 3 27 4 9 15 3 30 4 9 15 3 33 4 9 15 6 36 4 9 15 6 39 4 9 15 6 42 4 9 15 12 54 4 9 15 12 57 4 12 15 3 27 4 12 15 3 30 4 12 15 3 33 4 12 15 6 36 4 12 15 6 39 4 12 15 6 42 4 12 15 9 45 4 12 15 9 48 4 12 15 9 51 4 18 0 12 15 4 21 0 12 15 4 24 0 12 15 4 18 0 12 54 5 18 0 12 57 5 21 0 12 54 5 21 0 12 57 5 24 0 12 54 5 24 0 12 57 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 3 1 0 12 -15 3 2 0 12 -15 3 3 0 12 15 6 1 0 12 -15 6 2 0 12 -15 6 3 0 12 15 9 1 0 12 -15 9 2 0 12 -15 9 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 19 20 3 4 5 6 10 11 12 13 14 15 16 17 18 19 20 4 5 6 10 11 12 13 14 15 16 17 18 19 20 5 6 10 11 12 13 14 15 16 17 18 19 20 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 9 19 20 9 19 20 19 20 11 12 12 0 14 15 15 0 17 18 18 0 20 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 c3 c3 hc hc hc hc hc hc hc hc hc hc 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 %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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01