%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:55 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 4 10 6 21 6 12 18 0 0 65 1 6 6 18 3 5 4 4 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) 2.36525454E+00 2.36525454E+00 2.36525454E+00 9.29155077E+00 -8.08523451E+00 -8.08523451E+00 -8.08523451E+00 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 7.32536460E-01 1.28102769E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 2 3 3 3 3 3 3 3 3 3 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 13 6 5 4 2 1 1 2 1 1 2 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) 3.01500000E+02 3.35900000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.21000000E+01 5.08000000E+01 7.17000000E+01 5.09000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89926811E+00 1.92405179E+00 1.89717371E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.35000000E+00 8.50000000E-01 1.00000000E-01 3.83333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+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 6.28541240E+05 3.61397723E+05 6.78771368E+04 3.63097246E+04 3.25969625E+03 3.20174196E+04 1.61818436E+04 1.32801250E+03 5.03116115E+02 %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 7.28538325E+01 5.78270634E+01 9.13231543E+00 5.62100454E+00 %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 6 45 2 9 48 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 1 6 18 1 9 12 1 9 15 1 9 18 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 0 21 2 12 0 24 2 12 0 27 2 12 9 48 4 15 3 30 2 15 3 33 2 15 3 36 2 15 9 48 4 18 6 39 2 18 6 42 2 18 6 45 2 18 9 48 4 21 0 24 5 21 0 27 5 24 0 27 5 30 3 33 5 30 3 36 5 33 3 36 5 39 6 42 5 39 6 45 5 42 6 45 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 9 1 3 15 9 1 6 18 9 1 12 9 15 3 12 9 18 3 15 9 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 9 48 4 3 15 9 48 4 6 18 9 48 4 21 0 12 9 4 24 0 12 9 4 27 0 12 9 4 9 15 3 30 4 9 15 3 33 4 9 15 3 36 4 9 18 6 39 4 9 18 6 42 4 9 18 6 45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 9 15 1 0 12 -9 15 2 0 12 -9 15 3 0 12 9 18 1 0 12 -9 18 2 0 12 -9 18 3 3 15 9 12 1 3 15 -9 12 2 3 15 -9 12 3 3 15 9 18 1 3 15 -9 18 2 3 15 -9 18 3 6 18 9 12 1 6 18 -9 12 2 6 18 -9 12 3 6 18 9 15 1 6 18 -9 15 2 6 18 -9 15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 9 10 17 4 5 6 7 11 12 13 17 4 5 6 7 14 15 16 17 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 8 9 10 17 7 11 12 13 17 14 15 16 17 9 10 10 0 12 13 13 0 15 16 16 0 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 os h1 h1 h1 h1 h1 h1 h1 h1 h1 h3 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 8.50000000E-01