%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:26 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 13 4 8 5 20 5 28 9 0 0 68 1 5 5 9 4 8 10 4 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) -2.01174192E+00 -2.01174192E+00 2.29054311E+00 2.29054311E+00 -7.91030043E+00 9.91293120E-01 9.91293120E-01 9.91293120E-01 9.91293120E-01 8.47336950E-01 8.47336950E-01 8.47336950E-01 8.47336950E-01 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 2 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 10 9 8 5 4 3 2 1 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 4.64000000E+01 6.78000000E+01 4.64000000E+01 6.21000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 1.97937875E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.00000000E-01 3.83000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 3.83333333E-01 2.50000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+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 3.14159400E+00 3.14159400E+00 0.00000000E+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 15 2 0 18 2 3 21 2 3 24 2 6 27 4 6 30 4 9 33 4 9 36 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 3 9 12 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 3 24 2 0 6 27 4 0 6 30 4 3 0 15 2 3 0 18 2 3 9 33 4 3 9 36 4 6 0 15 2 6 0 18 2 9 3 21 2 9 3 24 2 12 6 27 6 12 6 30 6 12 9 33 6 12 9 36 6 15 0 18 7 21 3 24 7 27 6 30 8 33 9 36 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 3 3 0 6 1 3 9 12 3 6 12 9 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 33 1 0 3 9 36 1 3 0 6 27 1 3 0 6 30 1 6 0 3 21 7 6 0 3 24 7 6 12 9 33 8 6 12 9 36 8 15 0 3 9 7 18 0 3 9 7 9 12 6 27 8 9 12 6 30 8 15 0 6 12 9 18 0 6 12 9 12 9 3 21 9 12 9 3 24 9 15 0 3 21 10 15 0 3 24 10 15 0 6 27 1 15 0 6 30 1 18 0 3 21 10 18 0 3 24 10 18 0 6 27 1 18 0 6 30 1 21 3 9 33 1 21 3 9 36 1 24 3 9 33 1 24 3 9 36 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -9 12 1 0 6 -12 9 2 0 6 -12 9 3 3 0 -6 12 1 3 9 -12 6 2 3 9 -12 6 3 6 0 -3 9 4 6 0 -3 9 5 6 0 -3 9 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 3 4 5 6 7 8 9 10 11 12 13 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 10 11 12 13 6 7 8 9 10 11 12 13 7 8 9 10 11 8 9 10 11 9 12 13 12 13 11 0 13 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 os hc hc hc hc h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+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 %FLAG SCREEN %FORMAT(5E16.8) 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