%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:09:57 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 27 5 14 13 28 17 30 36 0 0 122 1 13 17 36 5 8 7 5 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) -2.07187551E+00 -2.60032221E+00 -2.60032221E+00 -1.67645160E+00 -1.67645160E+00 -1.96983063E+00 2.37436569E+00 2.37436569E+00 2.37436569E+00 1.02955995E+01 -8.08705674E+00 -8.08705674E+00 -8.08705674E+00 2.41445475E+00 2.45089935E+00 2.45089935E+00 2.70965601E+00 2.70965601E+00 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-01 7.45292070E-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 1.60000000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 10 9 11 7 7 7 14 5 4 3 2 1 1 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 2 3 5 8 12 4 5 6 9 13 7 8 9 10 14 11 12 13 14 15 %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 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.77000000E+01 6.21000000E+01 5.08000000E+01 7.17000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.92876418E+00 1.97937875E+00 1.89926811E+00 1.92405179E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 3.83333333E-01 1.35000000E+00 8.50000000E-01 1.00000000E-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 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 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 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 5.57281136E+05 6.28541240E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 4.68711055E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 3.63097246E+04 4.33325458E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.19163331E+02 5.85549272E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 9.73010751E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 8.66220817E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 3 42 2 6 45 2 9 48 2 12 51 2 18 54 5 18 57 5 18 60 5 21 63 5 21 66 5 21 69 5 24 72 5 24 75 5 24 78 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 27 3 18 30 4 21 33 4 24 36 4 27 30 4 27 33 4 27 36 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 42 2 0 6 45 2 3 0 39 2 3 9 48 2 6 0 39 2 6 12 51 2 9 3 42 2 12 6 45 2 15 9 48 2 15 12 51 2 30 18 54 6 30 18 57 6 30 18 60 6 33 21 63 6 33 21 66 6 33 21 69 6 36 24 72 6 36 24 75 6 36 24 78 6 54 18 57 8 54 18 60 8 57 18 60 8 63 21 66 8 63 21 69 8 66 21 69 8 72 24 75 8 72 24 78 8 75 24 78 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 27 3 12 15 27 3 15 27 30 4 15 27 33 4 15 27 36 4 18 30 27 5 21 33 27 5 24 36 27 5 30 27 33 7 30 27 36 7 33 27 36 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 48 1 0 6 12 51 1 3 0 6 45 1 6 0 3 42 1 39 0 3 9 1 9 15 12 51 1 39 0 6 12 1 12 15 9 48 1 15 9 3 42 1 15 12 6 45 1 27 15 9 48 1 27 15 12 51 1 27 30 18 54 3 27 30 18 57 3 27 30 18 60 3 27 33 21 63 3 27 33 21 66 3 27 33 21 69 3 27 36 24 72 3 27 36 24 75 3 27 36 24 78 3 39 0 3 42 1 39 0 6 45 1 42 3 9 48 1 45 6 12 51 1 39 0 -6 -3 7 0 9 -3 -42 7 0 12 -6 -45 7 3 15 -9 -48 7 6 15 -12 -51 7 %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 27 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 27 1 9 15 27 30 2 9 15 27 33 2 9 15 27 36 2 12 15 27 30 2 12 15 27 33 2 12 15 27 36 2 15 27 30 18 3 15 27 33 21 3 15 27 36 24 3 18 30 27 33 4 18 30 -27 33 5 18 30 -27 33 6 18 30 27 36 4 18 30 -27 36 5 18 30 -27 36 6 21 33 27 30 4 21 33 -27 30 5 21 33 -27 30 6 21 33 27 36 4 21 33 -27 36 5 21 33 -27 36 6 24 36 27 30 4 24 36 -27 30 5 24 36 -27 30 6 24 36 27 33 4 24 36 -27 33 5 24 36 -27 33 6 9 12 -15 -27 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 14 15 16 17 18 3 4 5 6 10 14 15 16 17 4 5 6 10 14 15 16 18 5 6 10 11 12 13 14 15 17 18 6 10 11 12 13 14 16 17 18 7 8 9 10 11 12 13 15 16 17 18 10 11 12 13 19 20 21 10 11 12 13 22 23 24 10 11 12 13 25 26 27 11 12 13 17 18 19 20 21 22 23 24 25 26 27 12 13 19 20 21 13 22 23 24 25 26 27 15 16 17 18 0 0 20 21 21 0 23 24 24 0 26 27 27 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 os os os ha ha ha ha ha h1 h1 h1 h1 h1 h1 h1 h1 h1 %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 %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 %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 %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 1.50000000E+00 1.50000000E+00 1.50000000E+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 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