%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:50:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 2 18 7 39 9 55 24 0 0 137 1 7 9 24 2 3 5 2 0 0 0 0 0 0 0 0 0 26 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 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.58169564E+00 -1.58169564E+00 -1.58169564E+00 -1.58169564E+00 -1.58534010E+00 -1.14618267E+00 -1.14618267E+00 -9.54848520E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.84935830E-01 5.97691440E-01 5.97691440E-01 5.97691440E-01 7.99958970E-01 7.99958970E-01 7.43469840E-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 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 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 13 12 9 14 13 18 3 2 1 3 2 1 3 2 1 3 2 1 3 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) 1.60000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+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 0 30 2 3 33 2 3 36 2 3 39 2 6 42 2 6 45 2 6 48 2 9 51 2 9 54 2 9 57 2 12 60 2 12 63 2 12 66 2 15 69 2 18 72 2 21 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 1 3 15 1 6 18 1 9 18 1 12 21 1 15 21 1 18 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 69 2 3 15 69 2 6 18 72 2 9 18 72 2 12 21 75 2 15 0 24 2 15 0 27 2 15 0 30 2 15 3 33 2 15 3 36 2 15 3 39 2 15 21 75 2 18 6 42 2 18 6 45 2 18 6 48 2 18 9 51 2 18 9 54 2 18 9 57 2 18 21 75 2 21 12 60 2 21 12 63 2 21 12 66 2 21 15 69 2 21 18 72 2 24 0 27 3 24 0 30 3 27 0 30 3 33 3 36 3 33 3 39 3 36 3 39 3 42 6 45 3 42 6 48 3 45 6 48 3 51 9 54 3 51 9 57 3 54 9 57 3 60 12 63 3 60 12 66 3 63 12 66 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 3 1 0 15 21 1 3 15 21 1 6 18 9 1 6 18 21 1 9 18 21 1 12 21 15 1 12 21 18 1 15 21 18 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 33 1 0 15 3 36 1 0 15 3 39 1 0 15 21 75 1 24 0 15 3 1 27 0 15 3 1 30 0 15 3 1 3 15 21 75 1 6 18 9 51 1 6 18 9 54 1 6 18 9 57 1 6 18 21 75 1 9 18 6 42 1 9 18 6 45 1 9 18 6 48 1 9 18 21 75 1 12 21 15 69 1 12 21 18 72 1 15 21 12 60 1 15 21 12 63 1 15 21 12 66 1 15 21 18 72 1 18 21 12 60 1 18 21 12 63 1 18 21 12 66 1 18 21 15 69 1 24 0 15 21 1 27 0 15 21 1 30 0 15 21 1 21 15 3 33 1 21 15 3 36 1 21 15 3 39 1 21 18 6 42 1 21 18 6 45 1 21 18 6 48 1 21 18 9 51 1 21 18 9 54 1 21 18 9 57 1 24 0 15 69 5 27 0 15 69 5 30 0 15 69 5 33 3 15 69 5 36 3 15 69 5 39 3 15 69 5 42 6 18 72 5 45 6 18 72 5 48 6 18 72 5 51 9 18 72 5 54 9 18 72 5 57 9 18 72 5 60 12 21 75 5 63 12 21 75 5 66 12 21 75 5 69 15 21 75 5 72 18 21 75 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 21 12 2 0 15 -21 12 3 0 15 -21 12 4 0 15 21 18 2 0 15 -21 18 3 0 15 -21 18 4 3 15 21 12 2 3 15 -21 12 3 3 15 -21 12 4 3 15 21 18 2 3 15 -21 18 3 3 15 -21 18 4 6 18 21 12 2 6 18 -21 12 3 6 18 -21 12 4 6 18 21 15 2 6 18 -21 15 3 6 18 -21 15 4 9 18 21 12 2 9 18 -21 12 3 9 18 -21 12 4 9 18 21 15 2 9 18 -21 15 3 9 18 -21 15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 5 6 7 8 9 10 11 12 13 14 24 26 5 6 7 8 9 10 11 12 13 14 24 26 4 5 6 7 8 15 16 17 18 19 20 25 26 5 6 7 8 15 16 17 18 19 20 25 26 6 7 8 21 22 23 24 25 26 7 8 9 10 11 12 13 14 21 22 23 24 25 26 8 15 16 17 18 19 20 21 22 23 24 25 26 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 10 11 24 11 24 24 13 14 24 14 24 24 16 17 25 17 25 25 19 20 25 20 25 25 22 23 26 23 26 26 26 26 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 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 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 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 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 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 8.50000000E-01 8.50000000E-01