%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 23 2 16 6 37 5 50 12 0 0 119 1 6 5 12 2 3 5 2 0 0 0 0 0 0 0 0 0 23 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) -1.63271808E+00 -1.63271808E+00 -1.41769494E+00 -1.41769494E+00 -1.39765041E+00 -1.39765041E+00 -1.39400595E+00 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 6.76047330E-01 6.76047330E-01 6.76047330E-01 6.76047330E-01 6.90625170E-01 6.90625170E-01 6.90625170E-01 6.90625170E-01 6.97914090E-01 6.97914090E-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 1.00800000E+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 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 12 13 12 10 4 3 2 4 3 2 3 2 3 2 3 2 3 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 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 9 45 2 9 48 2 12 51 2 12 54 2 15 57 2 15 60 2 18 63 2 18 66 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 15 1 12 18 1 15 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 0 6 42 2 3 9 45 2 3 9 48 2 6 0 21 2 6 0 24 2 6 0 27 2 6 12 51 2 6 12 54 2 9 3 30 2 9 3 33 2 9 3 36 2 9 15 57 2 9 15 60 2 12 6 39 2 12 6 42 2 12 18 63 2 12 18 66 2 15 9 45 2 15 9 48 2 15 18 63 2 15 18 66 2 18 12 51 2 18 12 54 2 18 15 57 2 18 15 60 2 21 0 24 3 21 0 27 3 24 0 27 3 30 3 33 3 30 3 36 3 33 3 36 3 39 6 42 3 45 9 48 3 51 12 54 3 57 15 60 3 63 18 66 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 18 1 9 15 18 1 12 18 15 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 51 4 0 6 12 54 4 3 9 15 57 4 3 9 15 60 4 6 12 18 63 4 6 12 18 66 4 9 15 18 63 4 9 15 18 66 4 21 0 6 12 4 24 0 6 12 4 27 0 6 12 4 12 18 15 57 4 12 18 15 60 4 15 9 3 30 4 15 9 3 33 4 15 9 3 36 4 15 18 12 51 4 15 18 12 54 4 18 12 6 39 4 18 12 6 42 4 18 15 9 45 4 18 15 9 48 4 21 0 6 39 5 21 0 6 42 5 24 0 6 39 5 24 0 6 42 5 27 0 6 39 5 27 0 6 42 5 30 3 9 45 5 30 3 9 48 5 33 3 9 45 5 33 3 9 48 5 36 3 9 45 5 36 3 9 48 5 39 6 12 51 5 39 6 12 54 5 42 6 12 51 5 42 6 12 54 5 45 9 15 57 5 45 9 15 60 5 48 9 15 57 5 48 9 15 60 5 51 12 18 63 5 51 12 18 66 5 54 12 18 63 5 54 12 18 66 5 57 15 18 63 5 57 15 18 66 5 60 15 18 63 5 60 15 18 66 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 18 1 0 6 -12 18 2 0 6 -12 18 3 3 9 15 18 1 3 9 -15 18 2 3 9 -15 18 3 6 12 18 15 1 6 12 -18 15 2 6 12 -18 15 3 9 15 18 12 1 9 15 -18 12 2 9 15 -18 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 8 9 10 14 15 18 19 4 6 7 11 12 13 16 17 20 21 5 6 7 8 9 10 14 15 18 19 22 23 5 6 7 11 12 13 16 17 20 21 22 23 6 7 8 9 10 14 15 18 19 20 21 22 23 7 11 12 13 16 17 18 19 20 21 22 23 14 15 16 17 18 19 20 21 22 23 9 10 14 15 10 14 15 14 15 12 13 16 17 13 16 17 16 17 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 22 23 22 23 23 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 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 %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 %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 %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 1.30000000E+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 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