%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:53 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 10 5 6 3 13 2 17 1 0 0 40 1 3 2 1 5 7 6 5 0 0 0 0 0 0 0 0 0 10 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) 1.01935546E+01 -1.56894003E+00 -3.61712655E+00 -9.51021837E+00 -1.58534010E-01 7.41647610E-01 7.41647610E-01 7.41647610E-01 1.21907187E+00 1.21907187E+00 %FLAG MASS %FORMAT(5E16.8) 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 2 2 3 4 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 8 7 3 2 4 3 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) 3.28300000E+02 6.48000000E+02 3.48600000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.08400000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.38000000E+01 4.72000000E+01 4.64000000E+01 6.80000000E+01 4.38000000E+01 5.54000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 1.92073567E+00 2.14867576E+00 2.22581935E+00 2.09439600E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+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 5.74393458E+05 6.47841731E+05 3.79876399E+05 6.37148278E+04 7.18621074E+04 3.93690817E+04 3.76169105E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 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 9.56748258E+01 1.07908863E+02 9.40124296E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 3 15 5 3 18 5 3 21 5 6 24 5 6 27 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 2 3 6 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 24 2 0 6 27 2 3 6 24 3 3 6 27 3 6 0 12 5 6 3 15 3 6 3 18 3 6 3 21 3 9 0 12 6 15 3 18 7 15 3 21 7 18 3 21 7 24 6 27 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 3 1 6 0 9 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 3 15 1 0 6 3 18 1 0 6 3 21 1 12 0 6 3 2 9 0 6 24 3 9 0 -6 24 4 9 0 6 27 3 9 0 -6 27 4 12 0 6 24 2 12 0 6 27 2 15 3 6 24 5 15 3 6 27 5 18 3 6 24 5 18 3 6 27 5 21 3 6 24 5 21 3 6 27 5 9 0 -12 -6 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 9 0 6 3 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 3 4 5 6 7 8 9 10 4 5 6 7 8 9 10 5 9 10 9 10 7 8 9 10 8 9 10 9 10 10 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c c3 c3 o h4 hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01