%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:52 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 6 6 4 12 3 15 2 0 0 41 1 4 3 2 8 11 5 8 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -5.29540038E+00 -1.42498386E+00 1.02445771E+01 -1.50516198E+00 -9.66146346E+00 2.54018862E+00 2.29783203E+00 -1.27556100E-01 9.78537510E-01 9.78537510E-01 9.78537510E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 2 3 4 4 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 5 5 2 2 3 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.60500000E+02 3.63800000E+02 3.41500000E+02 3.28300000E+02 3.44300000E+02 6.48000000E+02 3.48600000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.33900000E+00 1.47400000E+00 1.08900000E+00 1.50800000E+00 1.08700000E+00 1.21400000E+00 1.08400000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.57000000E+01 4.96000000E+01 6.93000000E+01 5.03000000E+01 6.58000000E+01 4.96000000E+01 4.70000000E+01 4.66000000E+01 4.57000000E+01 5.54000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.04901742E+00 2.11516543E+00 2.14535964E+00 2.08916001E+00 2.10172639E+00 2.11359463E+00 1.92841512E+00 2.04657396E+00 2.04727209E+00 2.09439600E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.17500000E+00 6.65000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 5.74393458E+05 6.47841731E+05 3.79876399E+05 7.62451550E+04 8.59947003E+04 4.77908183E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 3.93690817E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 6.55825601E+03 5.34045360E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.03580945E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 9.40124296E+01 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 5 6 21 7 9 24 8 9 27 8 9 30 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 3 9 4 6 12 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 18 2 0 6 21 4 3 0 15 6 3 9 24 7 3 9 27 7 3 9 30 7 6 0 15 8 9 3 18 9 12 6 21 10 24 9 27 11 24 9 30 11 27 9 30 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 3 3 0 6 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 24 1 0 3 9 27 1 0 3 9 30 1 3 0 6 21 2 6 0 3 18 3 15 0 3 9 3 15 0 6 12 2 15 0 3 18 3 15 0 6 21 2 18 3 9 24 1 18 3 9 27 1 18 3 9 30 1 15 0 -3 -6 4 9 0 -3 -18 4 0 21 -6 -12 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 0 6 12 2 6 0 3 9 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 6 7 8 9 10 11 4 5 6 7 8 6 7 9 10 11 6 8 7 8 9 10 11 0 10 11 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ce c2 c c3 o ha ha h4 hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01