%VERSION VERSION_STAMP = V0001.000 DATE = 10/05/06 19:25:48 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 36 2 36 0 0 0 0 0 0 0 48 12 0 0 0 2 0 0 2 1 0 0 0 0 0 0 0 0 3 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O H1 H2 O H1 H2 O H1 H2 O H1 H2 O H1 H2 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) -1.51973982E+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 -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) 1.60000000E+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 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 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 2 1 1 2 1 1 2 1 1 2 1 1 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 -1 -1 3 %FLAG RESIDUE_LABEL %FORMAT(20a4) WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 4 7 10 13 16 19 22 25 28 31 34 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.53000000E+02 5.53000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.57200000E-01 1.51360000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 5.81935564E+05 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.94825035E+02 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 0 1 3 0 1 3 6 2 15 9 1 12 9 1 12 15 2 24 18 1 21 18 1 21 24 2 33 27 1 30 27 1 30 33 2 42 36 1 39 36 1 39 42 2 51 45 1 48 45 1 48 51 2 60 54 1 57 54 1 57 60 2 69 63 1 66 63 1 66 69 2 78 72 1 75 72 1 75 78 2 87 81 1 84 81 1 84 87 2 96 90 1 93 90 1 93 96 2 105 99 1 102 99 1 102 105 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) %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 3 0 5 6 6 0 8 9 9 0 11 12 12 0 14 15 15 0 17 18 18 0 20 21 21 0 23 24 24 0 26 27 27 0 29 30 30 0 32 33 33 0 35 36 36 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) OW HW HW OW HW HW OW HW HW OW HW HW OW HW HW 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 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 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 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 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 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 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 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