%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:33 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 2 16 8 38 10 61 33 0 0 143 1 8 10 33 2 3 5 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.32476121E+00 -1.32476121E+00 -1.27373877E+00 -1.27373877E+00 -1.03502664E+00 -1.03502664E+00 -1.54889550E+00 -1.54889550E+00 6.66936180E-01 6.66936180E-01 6.66936180E-01 6.66936180E-01 6.81514020E-01 6.81514020E-01 6.81514020E-01 6.81514020E-01 7.17958620E-01 7.17958620E-01 5.88580290E-01 5.88580290E-01 5.88580290E-01 5.88580290E-01 5.88580290E-01 5.88580290E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 16 15 17 16 8 7 5 4 3 2 2 1 2 1 4 3 2 1 1 2 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 24 2 0 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 2 9 45 2 12 48 2 15 51 2 18 54 2 18 57 2 18 60 2 21 63 2 21 66 2 21 69 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 1 15 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 0 6 36 2 0 6 39 2 3 0 24 2 3 0 27 2 3 9 42 2 3 9 45 2 6 0 24 2 6 0 27 2 6 12 48 2 9 3 30 2 9 3 33 2 9 15 51 2 12 6 36 2 12 6 39 2 12 15 51 2 12 18 54 2 12 18 57 2 12 18 60 2 15 9 42 2 15 9 45 2 15 12 48 2 15 21 63 2 15 21 66 2 15 21 69 2 18 12 48 2 21 15 51 2 24 0 27 3 30 3 33 3 36 6 39 3 42 9 45 3 54 18 57 3 54 18 60 3 57 18 60 3 63 21 66 3 63 21 69 3 66 21 69 3 %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 1 9 15 12 1 9 15 21 1 12 15 21 1 15 12 18 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 4 0 3 9 45 4 0 6 12 48 4 3 0 6 36 4 3 0 6 39 4 3 9 15 51 4 6 0 3 30 4 6 0 3 33 4 6 12 15 51 4 6 12 18 54 4 6 12 18 57 4 6 12 18 60 4 24 0 3 9 4 27 0 3 9 4 9 15 12 48 4 9 15 21 63 4 9 15 21 66 4 9 15 21 69 4 24 0 6 12 4 27 0 6 12 4 12 15 9 42 4 12 15 9 45 4 12 15 21 63 4 12 15 21 66 4 12 15 21 69 4 15 9 3 30 4 15 9 3 33 4 15 12 6 36 4 15 12 6 39 4 15 12 18 54 4 15 12 18 57 4 15 12 18 60 4 18 12 6 36 4 18 12 6 39 4 18 12 15 51 4 21 15 9 42 4 21 15 9 45 4 21 15 12 48 4 24 0 3 30 5 24 0 3 33 5 24 0 6 36 5 24 0 6 39 5 27 0 3 30 5 27 0 3 33 5 27 0 6 36 5 27 0 6 39 5 30 3 9 42 5 30 3 9 45 5 33 3 9 42 5 33 3 9 45 5 36 6 12 48 5 39 6 12 48 5 42 9 15 51 5 45 9 15 51 5 48 12 15 51 5 48 12 18 54 5 48 12 18 57 5 48 12 18 60 5 51 15 21 63 5 51 15 21 66 5 51 15 21 69 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 3 -9 15 2 0 3 -9 15 3 0 6 -12 15 1 0 6 -12 15 2 0 6 -12 15 3 0 6 12 18 1 0 6 -12 18 2 0 6 -12 18 3 3 0 6 12 1 3 0 -6 12 2 3 0 -6 12 3 3 9 -15 12 1 3 9 -15 12 2 3 9 -15 12 3 3 9 15 21 1 3 9 -15 21 2 3 9 -15 21 3 6 0 3 9 1 6 0 -3 9 2 6 0 -3 9 3 6 12 -15 9 1 6 12 -15 9 2 6 12 -15 9 3 6 12 15 21 1 6 12 -15 21 2 6 12 -15 21 3 9 15 12 18 1 9 15 -12 18 2 9 15 -12 18 3 18 12 15 21 1 18 12 -15 21 2 18 12 -15 21 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 9 10 11 12 13 14 15 16 17 3 4 5 6 8 9 10 11 12 13 14 15 16 18 4 5 6 7 8 9 10 11 12 13 14 17 18 19 20 21 5 6 7 8 9 10 11 12 15 16 17 18 22 23 24 6 7 8 9 10 13 14 15 16 17 18 19 20 21 22 23 24 7 8 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 13 14 17 18 19 20 21 15 16 17 18 22 23 24 10 11 12 13 14 11 12 13 14 12 15 16 15 16 14 17 17 16 18 18 18 19 20 21 22 23 24 20 21 21 0 23 24 24 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 c3 c3 hc hc 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 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 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 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 1.30000000E+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 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 8.50000000E-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 8.50000000E-01 8.50000000E-01