%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:42 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 5 8 3 17 2 20 1 0 0 52 1 3 2 1 5 8 4 5 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 S1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -1.73294073E+00 -1.46871738E+00 1.58534010E-01 -6.93176292E+00 6.77869560E-01 6.77869560E-01 6.77869560E-01 8.56448100E-01 8.56448100E-01 1.29742776E+00 1.29742776E+00 3.63170439E+00 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 3 3 3 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 9 5 4 3 2 3 2 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) 3.03100000E+02 3.37300000E+02 2.25300000E+02 3.35900000E+02 3.02200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.82200000E+00 1.09300000E+00 1.33700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.15000000E+01 4.64000000E+01 4.49000000E+01 4.24000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.93888710E+00 1.92108473E+00 1.68598878E+00 1.90607489E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 2.50000000E-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 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 2.56678134E+03 5.97860700E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %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 2.06278363E+01 3.87070358E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 2 0 15 2 0 18 2 3 21 2 3 24 2 6 27 4 6 30 4 9 33 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 3 24 2 3 0 12 2 3 0 15 2 3 0 18 2 3 6 27 4 3 6 30 4 6 3 21 2 6 3 24 2 6 9 33 5 9 6 27 6 9 6 30 6 12 0 15 7 12 0 18 7 15 0 18 7 21 3 24 7 27 6 30 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 1 0 3 6 30 1 3 6 9 33 2 12 0 3 6 3 15 0 3 6 3 18 0 3 6 3 9 6 3 21 1 9 6 3 24 1 12 0 3 21 4 12 0 3 24 4 15 0 3 21 4 15 0 3 24 4 18 0 3 21 4 18 0 3 24 4 21 3 6 27 1 21 3 6 30 1 24 3 6 27 1 24 3 6 30 1 27 6 9 33 2 30 6 9 33 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 %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 12 4 5 6 7 8 9 10 11 12 8 9 10 11 12 6 7 8 9 7 8 9 8 9 9 10 11 10 11 11 12 12 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 sh hc hc hc hc hc h1 h1 hs %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.80000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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