%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:10:00 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 5 9 7 18 9 9 15 0 0 64 1 7 9 15 4 5 4 5 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 O2 O3 O4 P1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) 2.80805643E+00 2.80805643E+00 2.80805643E+00 -1.39509929E+01 -1.01552878E+01 -1.01552878E+01 -1.01552878E+01 2.82281649E+01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 8.63737020E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 3.09700000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 4 6 5 4 9 2 1 1 2 1 1 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) 3.01500000E+02 3.35900000E+02 4.87700000E+02 3.42500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.48100000E+00 1.60200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.85000000E+01 4.40000000E+01 5.08000000E+01 4.52000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.05948940E+00 2.02615360E+00 1.89926811E+00 1.78826512E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E-01 1.20000000E+00 2.50000000E-01 3.83333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+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 6.47841731E+05 3.79876399E+05 6.28541240E+05 3.70622491E+05 3.61397723E+05 2.54188684E+06 1.64263766E+06 1.58759528E+06 6.02589390E+06 6.78771368E+04 3.69471530E+04 3.63097246E+04 1.81087383E+05 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.26720080E+02 5.64885984E+02 5.85549272E+02 5.29252520E+02 4.95732238E+02 1.22636552E+03 1.16041466E+03 1.08210555E+03 2.19561270E+03 1.06076943E+02 9.21192136E+01 8.66220817E+01 2.01468199E+02 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 2 3 36 2 3 39 2 6 42 2 6 45 2 6 48 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 1 6 18 1 9 21 3 12 21 4 15 21 4 18 21 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 0 24 3 12 0 27 3 12 0 30 3 15 3 33 3 15 3 36 3 15 3 39 3 18 6 42 3 18 6 45 3 18 6 48 3 24 0 27 5 24 0 30 5 27 0 30 5 33 3 36 5 33 3 39 5 36 3 39 5 42 6 45 5 42 6 48 5 45 6 48 5 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 21 1 3 15 21 1 6 18 21 1 9 21 12 2 9 21 15 2 9 21 18 2 12 21 15 4 12 21 18 4 15 21 18 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 0 12 21 4 27 0 12 21 4 30 0 12 21 4 21 15 3 33 4 21 15 3 36 4 21 15 3 39 4 21 18 6 42 4 21 18 6 45 4 21 18 6 48 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 21 9 1 0 12 21 15 2 0 12 -21 15 3 0 12 21 18 2 0 12 -21 18 3 3 15 21 9 1 3 15 21 12 2 3 15 -21 12 3 3 15 21 18 2 3 15 -21 18 3 6 18 21 9 1 6 18 21 12 2 6 18 -21 12 3 6 18 21 15 2 6 18 -21 15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 4 5 6 7 8 9 10 11 4 5 6 7 8 12 13 14 4 5 6 7 8 15 16 17 5 6 7 8 6 7 8 9 10 11 7 8 12 13 14 8 15 16 17 9 10 11 12 13 14 15 16 17 10 11 11 0 13 14 14 0 16 17 17 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 o os os os p5 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 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 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.85000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.60000000E-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