%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:56 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 3 14 9 29 11 20 32 0 0 101 1 9 11 32 3 6 9 3 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 O2 O3 O4 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 2.13565356E+00 2.44543266E+00 2.44543266E+00 2.44543266E+00 2.15934255E+00 9.66875238E+00 -7.35452028E+00 -8.11256796E+00 -8.11256796E+00 -8.11256796E+00 6.50536110E-01 6.50536110E-01 6.50536110E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 7.39825380E-01 8.94714930E-01 8.94714930E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 8 8 8 10 15 8 7 6 5 2 1 1 2 1 1 2 1 1 2 1 1 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 7.17000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97937875E+00 1.89228679E+00 1.92108473E+00 1.89926811E+00 1.92405179E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 1.35000000E+00 8.50000000E-01 1.00000000E-01 1.17500000E+00 1.44000000E-01 2.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+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 30 2 0 33 2 0 36 2 3 39 2 3 42 2 3 45 2 6 48 2 6 51 2 6 54 2 9 57 2 9 60 2 9 63 2 12 66 2 12 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 3 21 1 6 24 1 9 27 1 12 15 3 12 18 1 15 21 1 15 24 1 15 27 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 15 12 66 3 15 12 69 3 18 0 30 4 18 0 33 4 18 0 36 4 18 12 66 4 18 12 69 4 21 3 39 4 21 3 42 4 21 3 45 4 24 6 48 4 24 6 51 4 24 6 54 4 27 9 57 4 27 9 60 4 27 9 63 4 30 0 33 6 30 0 36 6 33 0 36 6 39 3 42 6 39 3 45 6 42 3 45 6 48 6 51 6 48 6 54 6 51 6 54 6 57 9 60 6 57 9 63 6 60 9 63 6 66 12 69 6 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 1 3 21 15 1 6 24 15 1 9 27 15 1 12 15 21 2 12 15 24 2 12 15 27 2 15 12 18 2 21 15 24 5 21 15 27 5 24 15 27 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 12 66 3 0 18 12 69 3 30 0 18 12 3 33 0 18 12 3 36 0 18 12 3 15 21 3 39 3 15 21 3 42 3 15 21 3 45 3 15 24 6 48 3 15 24 6 51 3 15 24 6 54 3 15 27 9 57 3 15 27 9 60 3 15 27 9 63 3 21 15 12 66 9 21 15 12 69 9 24 15 12 66 9 24 15 12 69 9 27 15 12 66 9 27 15 12 69 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 12 15 1 0 18 -12 15 2 3 21 15 12 1 3 21 -15 12 2 3 21 15 24 4 3 21 -15 24 5 3 21 -15 24 6 3 21 15 27 4 3 21 -15 27 5 3 21 -15 27 6 6 24 15 12 1 6 24 -15 12 2 6 24 15 21 4 6 24 -15 21 5 6 24 -15 21 6 6 24 15 27 4 6 24 -15 27 5 6 24 -15 27 6 9 27 15 12 1 9 27 -15 12 2 9 27 15 21 4 9 27 -15 21 5 9 27 -15 21 6 9 27 15 24 4 9 27 -15 24 5 9 27 -15 24 6 18 12 15 21 7 18 12 -15 21 8 18 12 15 24 7 18 12 -15 24 8 18 12 15 27 7 18 12 -15 27 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 5 6 7 11 12 13 23 24 5 6 8 9 10 14 15 16 5 6 8 9 10 17 18 19 5 6 8 9 10 20 21 22 6 7 8 9 10 11 12 13 23 24 7 8 9 10 14 15 16 17 18 19 20 21 22 23 24 8 9 10 11 12 13 23 24 9 10 14 15 16 23 24 10 17 18 19 23 24 20 21 22 23 24 12 13 13 0 15 16 16 0 18 19 19 0 21 22 22 0 24 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 c3 c3 os os os os h1 h1 h1 h1 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 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 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 0 0 0 0 0 0 0 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01