%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:57:05 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 24 2 10 16 20 22 44 34 0 0 129 1 16 22 34 2 2 2 2 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.30694318E+00 -2.30694318E+00 -2.30694318E+00 -2.30694318E+00 -2.14476471E+00 -2.14476471E+00 -2.14476471E+00 -2.14476471E+00 -1.94249718E+00 -1.94249718E+00 -6.12269280E-01 -6.12269280E-01 -6.12269280E-01 -6.12269280E-01 2.40898806E+00 2.40898806E+00 2.40898806E+00 2.40898806E+00 2.40534360E+00 2.40534360E+00 2.40534360E+00 2.40534360E+00 2.44361043E+00 2.44361043E+00 %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 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 10 9 10 9 10 9 8 7 8 7 6 5 2 1 2 1 1 1 1 1 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) 4.78400000E+02 3.44300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 42 2 3 45 2 6 48 2 9 51 2 12 54 2 15 57 2 18 60 2 21 63 2 24 66 2 27 69 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 1 3 15 1 6 9 1 6 18 1 9 21 1 12 30 1 15 33 1 18 36 1 21 39 1 24 30 1 24 36 1 27 33 1 27 39 1 30 33 1 36 39 1 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 45 2 0 12 54 2 3 0 42 2 3 15 57 2 6 9 51 2 6 18 60 2 9 6 48 2 9 21 63 2 12 0 42 2 15 3 45 2 18 6 48 2 21 9 51 2 30 12 54 2 30 24 66 2 33 15 57 2 33 27 69 2 36 18 60 2 36 24 66 2 39 21 63 2 39 27 69 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 0 12 30 1 3 0 12 1 3 15 33 1 6 9 21 1 6 18 36 1 9 6 18 1 9 21 39 1 12 30 24 1 12 30 33 1 15 33 27 1 15 33 30 1 18 36 24 1 18 36 39 1 21 39 27 1 21 39 36 1 24 30 33 1 24 36 39 1 27 33 30 1 27 39 36 1 30 24 36 1 33 27 39 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 15 57 1 3 0 12 54 1 6 9 21 63 1 9 6 18 60 1 12 0 3 45 1 12 30 24 66 1 42 0 3 15 1 15 33 27 69 1 18 6 9 51 1 18 36 24 66 1 21 9 6 48 1 21 39 27 69 1 24 30 12 54 1 24 36 18 60 1 27 33 15 57 1 27 39 21 63 1 42 0 12 30 1 30 33 15 57 1 30 33 27 69 1 33 15 3 45 1 33 30 12 54 1 33 30 24 66 1 36 18 6 48 1 36 39 21 63 1 36 39 27 69 1 39 21 9 51 1 39 36 18 60 1 39 36 24 66 1 42 0 3 45 1 42 0 12 54 1 45 3 15 57 1 48 6 9 51 1 48 6 18 60 1 51 9 21 63 1 42 0 -12 -3 2 0 15 -3 -45 2 9 18 -6 -48 2 6 21 -9 -51 2 0 30 -12 -54 2 3 33 -15 -57 2 6 36 -18 -60 2 9 39 -21 -63 2 30 36 -24 -66 2 33 39 -27 -69 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 33 1 0 12 30 24 1 0 12 -30 33 1 3 0 12 30 1 3 15 33 27 1 3 15 -33 30 1 6 9 21 39 1 6 18 36 24 1 6 18 -36 39 1 9 6 18 36 1 9 21 39 27 1 9 21 -39 36 1 12 0 3 15 1 12 30 24 36 1 12 30 -33 15 1 12 30 33 27 1 15 33 27 39 1 15 33 30 24 1 18 6 9 21 1 18 36 24 30 1 18 36 -39 21 1 18 36 39 27 1 21 39 27 33 1 21 39 36 24 1 24 30 33 27 1 24 36 -39 27 1 30 24 36 39 1 30 33 -27 39 1 33 27 39 36 1 33 30 -24 36 1 12 24 -30 -33 2 15 27 -33 -30 2 18 24 -36 -39 2 21 27 -39 -36 2 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 5 6 9 11 12 15 16 19 20 5 6 10 11 12 15 16 19 20 4 7 8 9 13 14 17 18 21 22 7 8 10 13 14 17 18 21 22 6 9 10 11 12 13 15 16 19 23 9 10 11 12 14 15 16 20 24 8 9 10 11 13 14 17 18 21 23 9 10 12 13 14 17 18 22 24 10 11 12 13 14 19 21 23 11 12 13 14 20 22 24 12 13 14 15 19 20 23 24 13 14 16 19 20 23 24 14 17 21 22 23 24 18 21 22 23 24 16 19 20 18 21 22 0 0 0 0 0 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 ca ca ca ca ca ca ca ca ha ha ha ha ha ha ha ha ha ha %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 %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 %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 %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 1.70000000E+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 %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 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