%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:06 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 8 6 4 3 8 2 5 2 0 0 24 1 3 2 2 5 6 4 6 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 O2 H1 H2 H3 H4 %FLAG CHARGE %FORMAT(5E16.8) 1.13397373E+01 2.21036499E+00 -9.29519523E+00 -7.98683409E+00 1.09880469E+00 8.76492630E-01 8.76492630E-01 8.76492630E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 6 2 4 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 6.48000000E+02 4.11300000E+02 3.57500000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21400000E+00 1.34300000E+00 1.07800000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.36000000E+01 7.62000000E+01 5.54000000E+01 5.29000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.00957296E+00 2.13680752E+00 2.09439600E+00 1.98234581E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 1.40000000E+00 2.70000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 5.57281136E+05 6.28541240E+05 3.70622491E+05 3.61397723E+05 5.30987710E+04 5.98885646E+04 3.23283631E+04 3.17965283E+04 2.43828624E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 2.82099197E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 5.19163331E+02 5.85549272E+02 5.29252520E+02 4.95732238E+02 8.73413012E+01 9.85097219E+01 8.51921330E+01 8.01410250E+01 1.20953369E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.31591746E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 3 15 5 3 18 5 3 21 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 2 3 9 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 12 3 9 0 12 4 9 3 15 5 9 3 18 5 9 3 21 5 15 3 18 6 15 3 21 6 18 3 21 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 6 0 9 2 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 15 1 0 9 3 18 1 0 9 3 21 1 12 0 9 3 3 6 0 -12 -9 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 9 3 2 6 0 -9 3 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 3 4 5 6 7 8 4 5 5 6 7 8 0 7 8 8 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c c3 o os h5 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01