%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:44 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 13 5 6 7 12 8 17 9 0 0 55 1 7 8 9 5 8 4 5 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 N2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) 4.95282114E+00 5.22797787E+00 5.00748804E+00 5.49220122E+00 -2.64405573E+00 -1.14071598E+01 -1.15401826E+01 6.15913740E-01 6.03158130E-01 5.90402520E-01 1.03320441E+00 1.03320441E+00 1.03320441E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.40100000E+01 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 2 3 3 4 4 4 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 9 8 6 4 6 1 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 14 11 12 13 14 15 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 4.83100000E+02 3.42900000E+02 3.23500000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.34200000E+00 1.08800000E+00 1.51300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.92000000E+01 4.82000000E+01 6.86000000E+01 6.38000000E+01 4.70000000E+01 6.27220000E+01 5.18000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14029818E+00 2.11342010E+00 2.02213934E+00 2.10539158E+00 1.92248100E+00 2.11743436E+00 2.02353560E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E+00 0.00000000E+00 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.76169105E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.34045360E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 3 3 24 3 6 27 3 12 30 5 12 33 5 12 36 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 15 2 3 18 2 6 9 1 6 15 2 9 12 4 9 18 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 3 0 21 2 9 6 27 2 9 12 30 5 9 12 33 5 9 12 36 5 15 0 21 7 15 6 27 7 18 3 24 7 30 12 33 8 30 12 36 8 33 12 36 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 1 0 15 6 3 3 0 15 1 3 18 9 3 6 9 12 4 6 9 18 1 9 6 15 1 12 9 18 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 6 27 1 6 9 12 30 2 6 9 12 33 2 6 9 12 36 2 21 0 15 6 1 9 18 3 24 1 12 9 6 27 3 15 0 3 24 3 21 0 3 18 3 18 9 6 27 3 18 9 12 30 2 18 9 12 33 2 18 9 12 36 2 21 0 3 24 3 15 0 -21 -3 4 0 24 -3 -18 4 9 27 -6 -15 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 18 9 1 0 15 -6 9 1 3 0 15 6 1 3 18 -9 6 1 3 18 9 12 1 12 9 6 15 3 15 0 3 18 3 15 6 -9 18 3 12 6 -9 -18 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 6 7 8 9 10 3 4 5 6 7 8 9 4 5 6 7 8 10 11 12 13 5 6 7 9 10 11 12 13 6 7 10 11 12 13 7 8 9 10 8 9 10 11 12 13 9 0 0 12 13 13 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 c3 nb nb h4 h4 h4 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.55000000E+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 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01