%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:13 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 5 6 5 12 7 12 3 0 0 47 1 5 7 3 5 8 3 5 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 O1 O2 O3 S1 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) 3.01761288E+00 -7.14131937E+00 -1.20030290E+01 -1.20030290E+01 -1.03812443E+01 2.90354128E+01 8.60092560E-01 8.60092560E-01 8.60092560E-01 2.29965426E+00 2.29965426E+00 2.29965426E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 3.20600000E+01 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 2 2 3 4 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 7 6 5 7 6 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 2.54000000E+02 5.41100000E+02 3.55000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.43900000E+00 1.09300000E+00 1.77400000E+00 1.43600000E+00 1.57700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.33000000E+01 6.66000000E+01 6.89000000E+01 7.46000000E+01 7.46000000E+01 5.08000000E+01 4.39000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.01376175E+00 1.89054146E+00 1.66940815E+00 2.09125441E+00 1.88216387E+00 1.89926811E+00 1.88687626E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.20000000E+00 1.44444444E-01 3.83333333E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 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 2.09861767E+06 1.32911052E+06 1.28707992E+06 4.19430400E+06 6.78771368E+04 3.69471530E+04 3.63097246E+04 1.42791446E+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 1.17824605E+03 1.10369829E+03 1.03022002E+03 2.04800000E+03 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.89165096E+02 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 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 15 3 6 15 4 9 15 4 12 15 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 0 18 6 12 0 21 6 12 0 24 6 15 3 27 7 15 3 30 7 15 3 33 7 18 0 21 8 18 0 24 8 21 0 24 8 27 3 30 8 27 3 33 8 30 3 33 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 3 15 6 2 3 15 9 2 3 15 12 3 6 15 9 4 6 15 12 5 9 15 12 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 6 15 3 27 2 6 15 3 30 2 6 15 3 33 2 9 15 3 27 2 9 15 3 30 2 9 15 3 33 2 12 15 3 27 2 12 15 3 30 2 12 15 3 33 2 18 0 12 15 3 21 0 12 15 3 24 0 12 15 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 3 1 0 12 15 6 1 0 12 15 9 1 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 10 11 12 4 5 6 10 11 12 5 6 10 11 12 6 7 8 9 10 11 12 7 8 9 10 11 12 8 9 9 0 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 o o os s6 h1 h1 h1 h1 h1 h1 %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 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.80000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01