%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:10 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 32 5 38 4 0 0 101 1 6 5 4 4 8 4 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 S1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.67098491E+00 -1.67098491E+00 -1.39218372E+00 -1.39218372E+00 -1.58534010E-01 -1.58534010E-01 -5.71633551E+00 6.52358340E-01 6.52358340E-01 6.52358340E-01 6.52358340E-01 6.52358340E-01 6.52358340E-01 8.16359040E-01 8.16359040E-01 8.16359040E-01 8.16359040E-01 1.24458309E+00 1.24458309E+00 1.24458309E+00 1.24458309E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 3.20600000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 10 10 11 10 8 4 3 2 4 3 2 3 2 3 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 2.25800000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.82100000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.11000000E+01 4.64000000E+01 6.06000000E+01 4.24000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.96681238E+00 1.92108473E+00 1.74393374E+00 1.90834382E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 3.33333333E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 2.09861767E+06 4.19430400E+06 9.71708117E+04 2.02461849E+05 7.51607703E+03 6.78771368E+04 1.42791446E+05 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.17824605E+03 2.04800000E+03 1.26919150E+02 2.25248294E+02 2.17257828E+01 1.06076943E+02 1.89165096E+02 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 9 45 2 9 48 2 12 51 4 12 54 4 15 57 4 15 60 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 15 1 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 39 2 0 6 42 2 3 9 45 2 3 9 48 2 6 0 21 2 6 0 24 2 6 0 27 2 6 12 51 4 6 12 54 4 9 3 30 2 9 3 33 2 9 3 36 2 9 15 57 4 9 15 60 4 12 6 39 2 12 6 42 2 15 9 45 2 15 9 48 2 18 12 51 6 18 12 54 6 18 15 57 6 18 15 60 6 21 0 24 7 21 0 27 7 24 0 27 7 30 3 33 7 30 3 36 7 33 3 36 7 39 6 42 7 45 9 48 7 51 12 54 8 57 15 60 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 18 3 9 15 18 3 12 18 15 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 51 1 0 6 12 54 1 3 9 15 57 1 3 9 15 60 1 21 0 6 12 3 24 0 6 12 3 27 0 6 12 3 12 18 15 57 2 12 18 15 60 2 15 9 3 30 3 15 9 3 33 3 15 9 3 36 3 15 18 12 51 2 15 18 12 54 2 18 12 6 39 1 18 12 6 42 1 18 15 9 45 1 18 15 9 48 1 21 0 6 39 4 21 0 6 42 4 24 0 6 39 4 24 0 6 42 4 27 0 6 39 4 27 0 6 42 4 30 3 9 45 4 30 3 9 48 4 33 3 9 45 4 33 3 9 48 4 36 3 9 45 4 36 3 9 48 4 39 6 12 51 1 39 6 12 54 1 42 6 12 51 1 42 6 12 54 1 45 9 15 57 1 45 9 15 60 1 48 9 15 57 1 48 9 15 60 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 18 1 3 9 15 18 1 6 12 18 15 2 9 15 18 12 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 8 9 10 14 15 18 19 4 6 7 11 12 13 16 17 20 21 5 6 7 8 9 10 14 15 18 19 5 6 7 11 12 13 16 17 20 21 6 7 8 9 10 14 15 18 19 20 21 7 11 12 13 16 17 18 19 20 21 14 15 16 17 18 19 20 21 9 10 14 15 10 14 15 14 15 12 13 16 17 13 16 17 16 17 15 18 19 18 19 17 20 21 20 21 19 0 21 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 c3 ss hc hc hc hc hc hc hc hc hc hc h1 h1 h1 h1 %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 %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 %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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.80000000E+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 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 9.60000000E-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