%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:20 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 29 2 20 8 47 7 66 18 0 0 155 1 8 7 18 2 3 5 2 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 %FLAG CHARGE %FORMAT(5E16.8) -1.63089585E+00 -1.63089585E+00 -1.41040602E+00 -1.41040602E+00 -1.39218372E+00 -1.39218372E+00 -1.39582818E+00 -1.39582818E+00 -1.39765041E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 5.72180220E-01 6.72402870E-01 6.72402870E-01 6.72402870E-01 6.72402870E-01 6.85158480E-01 6.85158480E-01 6.85158480E-01 6.85158480E-01 7.01558550E-01 7.01558550E-01 7.01558550E-01 7.01558550E-01 6.96091860E-01 6.96091860E-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 1.20100000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 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 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 12 14 14 12 11 10 4 3 2 4 3 2 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 27 2 0 30 2 0 33 2 3 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 12 57 2 12 60 2 15 63 2 15 66 2 18 69 2 18 72 2 21 75 2 21 78 2 24 81 2 24 84 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 24 1 21 24 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 45 2 0 6 48 2 3 9 51 2 3 9 54 2 6 0 27 2 6 0 30 2 6 0 33 2 6 12 57 2 6 12 60 2 9 3 36 2 9 3 39 2 9 3 42 2 9 15 63 2 9 15 66 2 12 6 45 2 12 6 48 2 12 18 69 2 12 18 72 2 15 9 51 2 15 9 54 2 15 21 75 2 15 21 78 2 18 12 57 2 18 12 60 2 18 24 81 2 18 24 84 2 21 15 63 2 21 15 66 2 21 24 81 2 21 24 84 2 24 18 69 2 24 18 72 2 24 21 75 2 24 21 78 2 27 0 30 3 27 0 33 3 30 0 33 3 36 3 39 3 36 3 42 3 39 3 42 3 45 6 48 3 51 9 54 3 57 12 60 3 63 15 66 3 69 18 72 3 75 21 78 3 81 24 84 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 24 1 15 21 24 1 18 24 21 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 57 4 0 6 12 60 4 3 9 15 63 4 3 9 15 66 4 6 12 18 69 4 6 12 18 72 4 9 15 21 75 4 9 15 21 78 4 27 0 6 12 4 30 0 6 12 4 33 0 6 12 4 12 18 24 81 4 12 18 24 84 4 15 9 3 36 4 15 9 3 39 4 15 9 3 42 4 15 21 24 81 4 15 21 24 84 4 18 12 6 45 4 18 12 6 48 4 18 24 21 75 4 18 24 21 78 4 21 15 9 51 4 21 15 9 54 4 21 24 18 69 4 21 24 18 72 4 24 18 12 57 4 24 18 12 60 4 24 21 15 63 4 24 21 15 66 4 27 0 6 45 5 27 0 6 48 5 30 0 6 45 5 30 0 6 48 5 33 0 6 45 5 33 0 6 48 5 36 3 9 51 5 36 3 9 54 5 39 3 9 51 5 39 3 9 54 5 42 3 9 51 5 42 3 9 54 5 45 6 12 57 5 45 6 12 60 5 48 6 12 57 5 48 6 12 60 5 51 9 15 63 5 51 9 15 66 5 54 9 15 63 5 54 9 15 66 5 57 12 18 69 5 57 12 18 72 5 60 12 18 69 5 60 12 18 72 5 63 15 21 75 5 63 15 21 78 5 66 15 21 75 5 66 15 21 78 5 69 18 24 81 5 69 18 24 84 5 72 18 24 81 5 72 18 24 84 5 75 21 24 81 5 75 21 24 84 5 78 21 24 81 5 78 21 24 84 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 24 1 6 12 -18 24 2 6 12 -18 24 3 9 15 21 24 1 9 15 -21 24 2 9 15 -21 24 3 12 18 24 21 1 12 18 -24 21 2 12 18 -24 21 3 15 21 24 18 1 15 21 -24 18 2 15 21 -24 18 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 10 11 12 16 17 20 21 4 6 8 13 14 15 18 19 22 23 5 7 9 10 11 12 16 17 20 21 24 25 6 8 9 13 14 15 18 19 22 23 26 27 7 8 9 10 11 12 16 17 20 21 24 25 28 29 7 8 9 13 14 15 18 19 22 23 26 27 28 29 8 9 16 17 20 21 24 25 26 27 28 29 9 18 19 22 23 24 25 26 27 28 29 20 21 22 23 24 25 26 27 28 29 11 12 16 17 12 16 17 16 17 14 15 18 19 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 24 25 24 25 23 26 27 26 27 25 28 29 28 29 27 28 29 28 29 29 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 c3 hc hc 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 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 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 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 1.70000000E+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 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 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 8.50000000E-01 8.50000000E-01