%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:26 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 5 12 6 28 5 41 8 0 0 94 1 6 5 8 5 8 10 5 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 1.02081325E+01 -1.64365146E+00 -3.60254871E+00 -1.41040602E+00 -1.31018337E+00 -1.43956170E+00 -9.53026290E+00 -1.54889550E-01 5.99513670E-01 5.99513670E-01 5.99513670E-01 1.23364971E+00 1.23364971E+00 7.05203010E-01 7.05203010E-01 8.60092560E-01 8.60092560E-01 7.43469840E-01 7.43469840E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 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 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 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 10 11 11 11 11 3 2 4 3 2 3 2 3 2 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 6.32000000E+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 1.93085858E+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 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-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 1.00000000E+00 2.00000000E+00 3.00000000E+00 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 3.14159400E+00 0.00000000E+00 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 21 3 3 24 5 3 27 5 3 30 5 6 33 5 6 36 5 9 39 5 9 42 5 12 45 5 12 48 5 15 51 5 15 54 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 18 2 3 9 4 6 12 4 9 15 4 12 15 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 0 6 36 2 3 9 39 4 3 9 42 4 6 0 21 6 6 12 45 4 6 12 48 4 9 3 24 4 9 3 27 4 9 3 30 4 9 15 51 4 9 15 54 4 12 6 33 4 12 6 36 4 12 15 51 4 12 15 54 4 15 9 39 4 15 9 42 4 15 12 45 4 15 12 48 4 18 0 21 7 24 3 27 8 24 3 30 8 27 3 30 8 33 6 36 8 39 9 42 8 45 12 48 8 51 15 54 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 3 6 0 18 5 6 12 15 3 9 15 12 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 45 1 0 6 12 48 1 3 9 15 51 5 3 9 15 54 5 6 12 15 51 5 6 12 15 54 5 9 15 12 45 5 9 15 12 48 5 21 0 6 12 6 12 15 9 39 5 12 15 9 42 5 15 9 3 24 5 15 9 3 27 5 15 9 3 30 5 15 12 6 33 5 15 12 6 36 5 18 0 6 33 7 18 0 -6 33 8 18 0 6 36 7 18 0 -6 36 8 21 0 6 33 6 21 0 6 36 6 24 3 9 39 9 24 3 9 42 9 27 3 9 39 9 27 3 9 42 9 30 3 9 39 9 30 3 9 42 9 33 6 12 45 9 33 6 12 48 9 36 6 12 45 9 36 6 12 48 9 39 9 15 51 9 39 9 15 54 9 42 9 15 51 9 42 9 15 54 9 45 12 15 51 9 45 12 15 54 9 48 12 15 51 9 48 12 15 54 9 18 0 -21 -6 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 15 1 3 9 15 12 2 3 9 -15 12 3 3 9 -15 12 4 6 12 15 9 2 6 12 -15 9 3 6 12 -15 9 4 18 0 6 12 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 6 7 8 12 13 16 17 4 5 6 9 10 11 14 15 18 19 4 5 6 7 8 12 13 16 17 18 19 5 6 9 10 11 14 15 16 17 18 19 6 7 8 12 13 14 15 16 17 18 19 9 10 11 12 13 14 15 16 17 18 19 8 12 13 12 13 10 11 14 15 11 14 15 14 15 13 16 17 16 17 15 18 19 18 19 17 18 19 18 19 19 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 c3 c3 c3 o h4 hc hc hc hc hc hc hc hc hc hc hc %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 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 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 7.20000000E-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