%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:40 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 4 14 6 30 7 38 8 0 0 101 1 6 7 8 4 7 6 4 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -1.89876366E+00 -1.89876366E+00 -1.89876366E+00 -1.89876366E+00 2.56934430E+00 2.56934430E+00 -7.75176642E+00 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 7.48936530E-01 6.08624820E-01 6.08624820E-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 1.00800000E+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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 11 10 10 9 14 3 2 1 3 2 1 3 2 1 3 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 6.78000000E+01 4.64000000E+01 4.64000000E+01 6.21000000E+01 5.08000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.97937875E+00 1.89926811E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.71708117E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.26919150E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 %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 2 9 51 2 9 54 2 12 57 4 15 60 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 12 1 6 15 1 9 15 1 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 57 3 3 12 57 3 6 15 60 3 9 15 60 3 12 0 21 4 12 0 24 4 12 0 27 4 12 3 30 4 12 3 33 4 12 3 36 4 15 6 39 4 15 6 42 4 15 6 45 4 15 9 48 4 15 9 51 4 15 9 54 4 18 12 57 6 18 15 60 6 21 0 24 7 21 0 27 7 24 0 27 7 30 3 33 7 30 3 36 7 33 3 36 7 39 6 42 7 39 6 45 7 42 6 45 7 48 9 51 7 48 9 54 7 51 9 54 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 1 0 12 18 2 3 12 18 2 6 15 9 1 6 15 18 2 9 15 18 2 12 18 15 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 30 1 0 12 3 33 1 0 12 3 36 1 21 0 12 3 1 24 0 12 3 1 27 0 12 3 1 6 15 9 48 1 6 15 9 51 1 6 15 9 54 1 9 15 6 39 1 9 15 6 42 1 9 15 6 45 1 12 18 15 60 4 15 18 12 57 4 21 0 12 18 5 24 0 12 18 5 27 0 12 18 5 18 12 3 30 5 18 12 3 33 5 18 12 3 36 5 18 15 6 39 5 18 15 6 42 5 18 15 6 45 5 18 15 9 48 5 18 15 9 51 5 18 15 9 54 5 21 0 12 57 6 24 0 12 57 6 27 0 12 57 6 30 3 12 57 6 33 3 12 57 6 36 3 12 57 6 39 6 15 60 6 42 6 15 60 6 45 6 15 60 6 48 9 15 60 6 51 9 15 60 6 54 9 15 60 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 18 15 2 0 12 -18 15 3 3 12 18 15 2 3 12 -18 15 3 6 15 18 12 2 6 15 -18 12 3 9 15 18 12 2 9 15 -18 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 5 6 7 8 9 10 11 12 13 20 5 6 7 8 9 10 11 12 13 20 4 5 6 7 14 15 16 17 18 19 21 5 6 7 14 15 16 17 18 19 21 6 7 8 9 10 11 12 13 20 21 7 14 15 16 17 18 19 20 21 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 10 20 10 20 20 12 13 20 13 20 20 15 16 21 16 21 21 18 19 21 19 21 21 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 c3 c3 os hc hc hc hc hc hc hc hc hc hc hc hc 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 %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 %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 %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 1.30000000E+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