%VERSION VERSION_STAMP = V0001.000 DATE = 04/25/05 19:43:08 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 29 5 24 0 3 0 0 0 0 0 57 8 0 0 0 5 4 1 5 1 1 4 9 9 3 3 0 1 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) H1 C2 H21 H22 H23 DH1 DH2 DH3 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 %FLAG CHARGE %FORMAT(5E16.8) 1.31929452E+00 -5.27717808E+00 1.31929452E+00 1.31929452E+00 1.31929452E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 1 3 3 3 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 5 4 3 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 -1 11 12 13 -1 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) eth WAT WAT WAT WAT WAT WAT WAT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 9 12 15 18 21 24 27 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.40000000E+02 3.40000000E+02 3.10000000E+02 5.53000000E+02 5.53000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.09000000E+00 1.09000000E+00 1.52600000E+00 9.57200000E-01 1.51360000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 3.50000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 3.25969625E+03 6.78771368E+04 1.04308023E+06 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.75728872E+04 7.85890042E+05 0.00000000E+00 5.81935564E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.43076527E+01 1.06076943E+02 6.75612247E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 9.64152120E+01 6.36687196E+02 0.00000000E+00 5.94825035E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 9 1 3 12 1 3 6 1 30 24 4 27 24 4 27 30 5 39 33 4 36 33 4 36 39 5 48 42 4 45 42 4 45 48 5 57 51 4 54 51 4 54 57 5 66 60 4 63 60 4 63 66 5 75 69 4 72 69 4 72 75 5 84 78 4 81 78 4 81 84 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 3 12 2 6 3 9 2 6 3 12 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 6 7 8 5 6 7 8 6 7 8 7 8 8 0 10 11 11 0 13 14 14 0 16 17 17 0 19 20 20 0 22 23 23 0 25 26 26 0 28 29 29 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBOND_BCOEF %FORMAT(5E16.8) 0.00000000E+00 %FLAG HBCUT %FORMAT(5E16.8) 0.00000000E+00 %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) H1 CT H1 H1 H1 DH DH DH OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW %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 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 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 0 0 0 %FLAG SOLVENT_POINTERS %FORMAT(3I8) 1 8 2 %FLAG ATOMS_PER_MOLECULE %FORMAT(10I8) 8 3 3 3 3 3 3 3 %FLAG BOX_DIMENSIONS %FORMAT(5E16.8) 9.00000000E+01 1.10906000E+01 1.16686000E+01 1.20186000E+01 %FLAG RADII %FORMAT(5E16.8) 1.20000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 1.50000000E+00 8.00000000E-01 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.00000000E-01 8.00000000E-01 8.00000000E-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 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG PERT_BOND_ATOMS %FORMAT(10I8) 0 18 0 15 0 21 0 3 %FLAG PERT_BOND_PARAMS %FORMAT(10I8) 2 2 2 1 1 1 1 3 %FLAG PERT_ANGLE_ATOMS %FORMAT(10I8) 18 0 21 15 0 18 15 0 21 3 0 18 3 0 15 3 0 21 0 3 9 0 3 12 0 3 6 %FLAG PERT_ANGLE_PARAMS %FORMAT(10I8) 1 1 1 3 3 3 2 2 2 2 2 2 4 4 4 4 4 4 %FLAG PERT_DIHEDRAL_ATOMS %FORMAT(10I8) 18 0 3 12 15 0 3 12 21 0 3 12 18 0 3 9 15 0 3 9 21 0 3 9 18 0 3 6 15 0 3 6 21 0 3 6 %FLAG PERT_DIHEDRAL_PARAMS %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG PERT_RESIDUE_NAME %FORMAT(20a4) eth WAT WAT WAT WAT WAT WAT WAT %FLAG PERT_ATOM_NAME %FORMAT(20a4) C1 C2 H21 H22 H23 H11 H12 H13 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 %FLAG PERT_ATOM_SYMBOL %FORMAT(20a4) CT CT H1 H1 H1 H1 H1 H1 OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW %FLAG ALMPER %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG IAPER %FORMAT(10I8) 1 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG PERT_ATOM_TYPE_INDEX %FORMAT(10I8) 2 2 1 1 1 1 1 1 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 4 5 5 %FLAG PERT_CHARGE %FORMAT(5E16.8) -1.85867460E-01 -1.85867460E-01 6.19558200E-02 6.19558200E-02 6.19558200E-02 6.19558200E-02 6.19558200E-02 6.19558200E-02 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00 -1.51973982E+01 7.59869910E+00 7.59869910E+00