%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:57:42 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 2 10 13 20 16 42 22 0 0 109 1 13 16 22 4 6 3 3 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.32698771E+00 -2.32698771E+00 -2.38529907E+00 -2.38529907E+00 -2.38529907E+00 -2.38529907E+00 -2.15569809E+00 -2.15569809E+00 -2.15569809E+00 -2.15569809E+00 -7.10669700E-01 -7.10669700E-01 2.39258799E+00 2.39258799E+00 2.39987691E+00 2.39987691E+00 2.39987691E+00 2.39987691E+00 2.46365496E+00 2.46365496E+00 2.46365496E+00 2.46365496E+00 %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 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 9 8 9 8 9 8 7 6 7 6 2 2 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 4.66100000E+02 3.46500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.39500000E+00 1.49000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.72000000E+01 6.71000000E+01 6.26000000E+01 4.80000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.07816443E+00 2.07257938E+00 2.21674363E+00 2.11324556E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 12 48 2 15 51 2 18 54 2 21 57 2 24 60 2 27 63 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 1 3 12 1 3 15 1 6 18 1 9 21 1 12 24 1 15 27 1 18 30 3 21 30 3 24 33 3 27 33 3 30 33 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 0 9 45 2 3 12 48 2 3 15 51 2 6 0 36 2 6 18 54 2 9 0 36 2 9 21 57 2 12 3 39 2 12 24 60 2 15 3 39 2 15 27 63 2 18 6 42 2 21 9 45 2 24 12 48 2 27 15 51 2 30 18 54 6 30 21 57 6 33 24 60 6 33 27 63 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 1 0 9 21 1 3 12 24 1 3 15 27 1 6 0 9 1 6 18 30 3 9 21 30 3 12 3 15 1 12 24 33 3 15 27 33 3 18 30 21 4 18 30 33 5 21 30 33 5 24 33 27 4 24 33 30 5 27 33 30 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 18 54 1 0 9 21 57 1 3 12 24 60 1 3 15 27 63 1 6 0 9 45 1 9 0 6 42 1 12 3 15 51 1 15 3 12 48 1 36 0 6 18 1 18 30 21 57 1 36 0 9 21 1 21 30 18 54 1 24 12 3 39 1 24 33 27 63 1 27 15 3 39 1 27 33 24 60 1 30 18 6 42 1 30 21 9 45 1 30 33 24 60 1 30 33 27 63 1 33 24 12 48 1 33 27 15 51 1 33 30 18 54 1 33 30 21 57 1 36 0 6 42 1 36 0 9 45 1 39 3 12 48 1 39 3 15 51 1 42 6 18 54 1 45 9 21 57 1 48 12 24 60 1 51 15 27 63 1 36 0 -9 -6 3 12 15 -3 -39 3 0 18 -6 -42 3 0 21 -9 -45 3 3 24 -12 -48 3 3 27 -15 -51 3 6 30 -18 -54 3 9 30 -21 -57 3 12 33 -24 -60 3 15 33 -27 -63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 30 1 0 9 -21 30 1 3 12 24 33 1 3 15 -27 33 1 6 0 9 21 1 6 18 -30 21 1 6 18 30 33 1 9 0 6 18 1 9 21 -30 18 1 9 21 30 33 1 12 3 15 27 1 12 24 -33 27 1 12 24 33 30 1 15 3 12 24 1 15 27 -33 24 1 15 27 33 30 1 18 30 33 24 2 18 30 33 27 2 21 30 33 24 2 21 30 33 27 2 18 21 -30 -33 3 24 27 -33 -30 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 7 8 11 13 15 16 19 20 5 6 9 10 12 14 17 18 21 22 4 7 8 11 12 13 15 16 19 7 8 11 12 13 15 16 20 6 9 10 11 12 14 17 18 21 9 10 11 12 14 17 18 22 8 9 10 11 12 13 15 19 20 9 10 11 12 13 16 19 20 10 11 12 14 17 21 22 11 12 14 18 21 22 12 15 16 19 20 21 22 17 18 19 20 21 22 15 16 17 18 19 20 21 22 0 0 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca ca ca ca ca cp cp ha ha ha ha ha ha ha ha ha ha %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 %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 %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 %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 1.70000000E+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 %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 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