%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:23 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 2 18 7 42 6 58 15 0 0 137 1 7 6 15 2 3 5 2 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.63271808E+00 -1.63271808E+00 -1.41587271E+00 -1.41587271E+00 -1.39400595E+00 -1.39400595E+00 -1.39582818E+00 -1.39582818E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 6.76047330E-01 6.76047330E-01 6.76047330E-01 6.76047330E-01 6.86980710E-01 6.86980710E-01 6.86980710E-01 6.86980710E-01 6.97914090E-01 6.97914090E-01 6.97914090E-01 6.97914090E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 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 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 12 14 13 11 10 4 3 2 4 3 2 3 2 3 2 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 24 2 0 27 2 0 30 2 3 33 2 3 36 2 3 39 2 6 42 2 6 45 2 9 48 2 9 51 2 12 54 2 12 57 2 15 60 2 15 63 2 18 66 2 18 69 2 21 72 2 21 75 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 15 1 12 18 1 15 21 1 18 21 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 0 6 45 2 3 9 48 2 3 9 51 2 6 0 24 2 6 0 27 2 6 0 30 2 6 12 54 2 6 12 57 2 9 3 33 2 9 3 36 2 9 3 39 2 9 15 60 2 9 15 63 2 12 6 42 2 12 6 45 2 12 18 66 2 12 18 69 2 15 9 48 2 15 9 51 2 15 21 72 2 15 21 75 2 18 12 54 2 18 12 57 2 18 21 72 2 18 21 75 2 21 15 60 2 21 15 63 2 21 18 66 2 21 18 69 2 24 0 27 3 24 0 30 3 27 0 30 3 33 3 36 3 33 3 39 3 36 3 39 3 42 6 45 3 48 9 51 3 54 12 57 3 60 15 63 3 66 18 69 3 72 21 75 3 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 18 1 9 15 21 1 12 18 21 1 15 21 18 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 54 4 0 6 12 57 4 3 9 15 60 4 3 9 15 63 4 6 12 18 66 4 6 12 18 69 4 9 15 21 72 4 9 15 21 75 4 24 0 6 12 4 27 0 6 12 4 30 0 6 12 4 12 18 21 72 4 12 18 21 75 4 15 9 3 33 4 15 9 3 36 4 15 9 3 39 4 15 21 18 66 4 15 21 18 69 4 18 12 6 42 4 18 12 6 45 4 18 21 15 60 4 18 21 15 63 4 21 15 9 48 4 21 15 9 51 4 21 18 12 54 4 21 18 12 57 4 24 0 6 42 5 24 0 6 45 5 27 0 6 42 5 27 0 6 45 5 30 0 6 42 5 30 0 6 45 5 33 3 9 48 5 33 3 9 51 5 36 3 9 48 5 36 3 9 51 5 39 3 9 48 5 39 3 9 51 5 42 6 12 54 5 42 6 12 57 5 45 6 12 54 5 45 6 12 57 5 48 9 15 60 5 48 9 15 63 5 51 9 15 60 5 51 9 15 63 5 54 12 18 66 5 54 12 18 69 5 57 12 18 66 5 57 12 18 69 5 60 15 21 72 5 60 15 21 75 5 63 15 21 72 5 63 15 21 75 5 66 18 21 72 5 66 18 21 75 5 69 18 21 72 5 69 18 21 75 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 18 1 0 6 -12 18 2 0 6 -12 18 3 3 9 15 21 1 3 9 -15 21 2 3 9 -15 21 3 6 12 18 21 1 6 12 -18 21 2 6 12 -18 21 3 9 15 21 18 1 9 15 -21 18 2 9 15 -21 18 3 12 18 21 15 1 12 18 -21 15 2 12 18 -21 15 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 9 10 11 15 16 19 20 4 6 8 12 13 14 17 18 21 22 5 7 8 9 10 11 15 16 19 20 23 24 6 7 8 12 13 14 17 18 21 22 25 26 6 7 8 9 10 11 15 16 19 20 23 24 25 26 7 8 12 13 14 17 18 21 22 23 24 25 26 8 15 16 19 20 21 22 23 24 25 26 17 18 19 20 21 22 23 24 25 26 10 11 15 16 11 15 16 15 16 13 14 17 18 14 17 18 17 18 16 19 20 19 20 18 21 22 21 22 20 23 24 23 24 22 25 26 25 26 24 25 26 25 26 26 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 c3 c3 hc hc hc hc hc hc 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 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 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 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 1.70000000E+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 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 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