%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:06:18 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 30 4 18 12 41 13 66 21 0 0 159 1 12 13 21 5 8 9 4 0 0 0 0 0 0 0 0 0 30 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -2.43814374E+00 -2.33792109E+00 -2.33792109E+00 -2.33792109E+00 -2.33792109E+00 -1.19720511E+00 -1.63271808E+00 -8.21825730E-01 -1.41040602E+00 -1.29924999E+00 -1.38671703E+00 -1.42680609E+00 2.36707677E+00 2.36343231E+00 2.36343231E+00 2.37618792E+00 2.37618792E+00 5.72180220E-01 5.72180220E-01 5.72180220E-01 8.43692490E-01 8.43692490E-01 6.77869560E-01 6.77869560E-01 7.34358690E-01 7.34358690E-01 6.79691790E-01 6.79691790E-01 7.63514370E-01 7.63514370E-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 1.20100000E+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 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 10 9 11 10 11 12 10 12 10 2 1 1 1 1 4 3 2 3 2 3 2 3 2 3 2 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) 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.03100000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.53500000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.25000000E+01 4.70000000E+01 6.32000000E+01 4.64000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.00032271E+00 1.92248100E+00 1.93085858E+00 1.92073567E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.55555556E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 7.62451550E+04 8.59947003E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 6.55825601E+03 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 2.00642027E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 12 48 2 18 51 5 18 54 5 18 57 5 21 60 5 21 63 5 24 66 5 24 69 5 27 72 5 27 75 5 30 78 5 30 81 5 33 84 5 33 87 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 21 3 18 24 4 21 27 4 24 30 4 27 33 4 30 33 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 6 42 2 3 0 36 2 3 9 45 2 6 0 36 2 6 12 48 2 9 3 39 2 12 6 42 2 15 9 45 2 15 12 48 2 15 21 60 5 15 21 63 5 18 24 66 7 18 24 69 7 21 27 72 7 21 27 75 7 24 18 51 7 24 18 54 7 24 18 57 7 24 30 78 7 24 30 81 7 27 21 60 7 27 21 63 7 27 33 84 7 27 33 87 7 30 24 66 7 30 24 69 7 30 33 84 7 30 33 87 7 33 27 72 7 33 27 75 7 33 30 78 7 33 30 81 7 51 18 54 8 51 18 57 8 54 18 57 8 60 21 63 8 66 24 69 8 72 27 75 8 78 30 81 8 84 33 87 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 21 3 12 15 21 3 15 21 27 4 18 24 30 6 21 27 33 6 24 30 33 6 27 33 30 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 45 1 0 6 12 48 1 3 0 6 42 1 6 0 3 39 1 36 0 3 9 1 9 15 12 48 1 9 15 21 60 2 9 15 21 63 2 36 0 6 12 1 12 15 9 45 1 12 15 21 60 2 12 15 21 63 2 15 9 3 39 1 15 12 6 42 1 15 21 27 72 3 15 21 27 75 3 18 24 30 78 7 18 24 30 81 7 21 15 9 45 1 21 15 12 48 1 21 27 33 84 7 21 27 33 87 7 24 30 33 84 7 24 30 33 87 7 27 33 30 78 7 27 33 30 81 7 30 24 18 51 7 30 24 18 54 7 30 24 18 57 7 30 33 27 72 7 30 33 27 75 7 33 27 21 60 7 33 27 21 63 7 33 30 24 66 7 33 30 24 69 7 36 0 3 39 1 36 0 6 42 1 39 3 9 45 1 42 6 12 48 1 51 18 24 66 8 51 18 24 69 8 54 18 24 66 8 54 18 24 69 8 57 18 24 66 8 57 18 24 69 8 60 21 27 72 8 60 21 27 75 8 63 21 27 72 8 63 21 27 75 8 66 24 30 78 8 66 24 30 81 8 69 24 30 78 8 69 24 30 81 8 72 27 33 84 8 72 27 33 87 8 75 27 33 84 8 75 27 33 87 8 78 30 33 84 8 78 30 33 87 8 81 30 33 84 8 81 30 33 87 8 36 0 -6 -3 9 0 9 -3 -39 9 0 12 -6 -42 9 3 15 -9 -45 9 6 15 -12 -48 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 21 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 21 1 9 15 21 27 2 12 15 21 27 2 15 21 27 33 3 18 24 30 33 4 18 24 -30 33 5 18 24 -30 33 6 21 27 33 30 4 21 27 -33 30 5 21 27 -33 30 6 24 30 33 27 4 24 30 -33 27 5 24 30 -33 27 6 9 12 -15 -21 9 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 13 14 15 16 17 3 4 5 6 8 13 14 15 16 4 5 6 8 13 14 15 17 5 6 8 10 13 14 16 17 21 22 6 8 10 13 15 16 17 21 22 8 10 12 14 15 16 17 21 22 25 26 9 11 12 18 19 20 23 24 27 28 10 11 12 16 17 21 22 25 26 29 30 10 11 12 18 19 20 23 24 27 28 29 30 11 12 21 22 25 26 27 28 29 30 12 18 19 20 23 24 25 26 27 28 29 30 21 22 23 24 25 26 27 28 29 30 14 15 16 17 0 0 19 20 23 24 20 23 24 23 24 22 25 26 25 26 24 27 28 27 28 26 29 30 29 30 28 29 30 29 30 30 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c3 c3 c3 c3 c3 c3 ha ha ha ha ha 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 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 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 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 1.70000000E+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 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