%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:28 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 2 12 4 27 3 34 6 0 0 83 1 4 3 6 2 3 5 2 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.63089585E+00 -1.63089585E+00 -1.40311710E+00 -1.40311710E+00 -1.38125034E+00 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 5.70357990E-01 6.70580640E-01 6.70580640E-01 6.70580640E-01 6.70580640E-01 6.68758410E-01 6.68758410E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 11 10 12 4 3 2 4 3 2 3 2 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 2 3 %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 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.71708117E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 1.26919150E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 2 0 18 2 0 21 2 3 24 2 3 27 2 3 30 2 6 33 2 6 36 2 9 39 2 9 42 2 12 45 2 12 48 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 12 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 0 6 36 2 3 9 39 2 3 9 42 2 6 0 15 2 6 0 18 2 6 0 21 2 6 12 45 2 6 12 48 2 9 3 24 2 9 3 27 2 9 3 30 2 9 12 45 2 9 12 48 2 12 6 33 2 12 6 36 2 12 9 39 2 12 9 42 2 15 0 18 3 15 0 21 3 18 0 21 3 24 3 27 3 24 3 30 3 27 3 30 3 33 6 36 3 39 9 42 3 45 12 48 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 12 1 6 12 9 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 45 4 0 6 12 48 4 3 9 12 45 4 3 9 12 48 4 6 12 9 39 4 6 12 9 42 4 9 12 6 33 4 9 12 6 36 4 15 0 6 12 4 18 0 6 12 4 21 0 6 12 4 12 9 3 24 4 12 9 3 27 4 12 9 3 30 4 15 0 6 33 5 15 0 6 36 5 18 0 6 33 5 18 0 6 36 5 21 0 6 33 5 21 0 6 36 5 24 3 9 39 5 24 3 9 42 5 27 3 9 39 5 27 3 9 42 5 30 3 9 39 5 30 3 9 42 5 33 6 12 45 5 33 6 12 48 5 36 6 12 45 5 36 6 12 48 5 39 9 12 45 5 39 9 12 48 5 42 9 12 45 5 42 9 12 48 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 9 1 0 6 -12 9 2 0 6 -12 9 3 3 9 12 6 1 3 9 -12 6 2 3 9 -12 6 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 5 6 7 8 12 13 16 17 3 4 5 9 10 11 14 15 16 17 4 5 6 7 8 12 13 14 15 16 17 5 9 10 11 12 13 14 15 16 17 6 7 8 9 10 11 12 13 14 15 16 17 7 8 12 13 8 12 13 12 13 10 11 14 15 11 14 15 14 15 13 16 17 16 17 15 16 17 16 17 17 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 hc hc hc hc hc hc hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.30000000E+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 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