%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:48:05 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 3 10 5 22 4 18 6 0 0 65 1 5 4 6 3 5 7 3 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) 2.15205363E+00 2.15205363E+00 2.12472018E+00 2.12472018E+00 -7.58776572E+00 -7.58776572E+00 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 5.86758060E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 7.76269980E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 10 9 8 7 2 1 1 2 1 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 2 3 5 4 5 6 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.01500000E+02 3.35900000E+02 3.03100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.53500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 6.78000000E+01 4.64000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89228679E+00 1.92108473E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 1.17500000E+00 1.44000000E-01 2.50000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 6.78771368E+04 3.63097246E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.06076943E+02 8.66220817E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 2 3 30 2 3 33 2 6 36 2 6 39 2 9 42 2 9 45 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 1 6 9 3 6 12 1 9 15 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 9 42 3 6 9 45 3 9 6 36 3 9 6 39 3 12 0 18 4 12 0 21 4 12 0 24 4 12 6 36 4 12 6 39 4 15 3 27 4 15 3 30 4 15 3 33 4 15 9 42 4 15 9 45 4 18 0 21 5 18 0 24 5 21 0 24 5 27 3 30 5 27 3 33 5 30 3 33 5 36 6 39 5 42 9 45 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 6 1 3 15 9 1 6 9 15 2 9 6 12 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 6 36 3 0 12 6 39 3 3 15 9 42 3 3 15 9 45 3 18 0 12 6 3 21 0 12 6 3 24 0 12 6 3 9 15 3 27 3 9 15 3 30 3 9 15 3 33 3 12 6 9 42 6 12 6 9 45 6 15 9 6 36 6 15 9 6 39 6 36 6 9 42 7 36 6 9 45 7 39 6 9 42 7 39 6 9 45 7 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 6 9 1 0 12 -6 9 2 3 15 9 6 1 3 15 -9 6 2 12 6 9 15 4 12 6 -9 15 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 7 8 9 13 14 3 4 6 10 11 12 15 16 4 5 6 7 8 9 13 14 15 16 5 6 10 11 12 13 14 15 16 6 7 8 9 13 14 15 16 10 11 12 13 14 15 16 8 9 9 0 11 12 12 0 14 15 16 15 16 16 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 os os h1 h1 h1 h1 h1 h1 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 %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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01