%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:32 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 6 10 9 21 10 32 12 0 0 88 1 9 10 12 7 10 6 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -3.03401295E+00 -1.77485202E+00 -1.77485202E+00 -3.32010306E+00 -3.32010306E+00 2.35067670E+00 -2.10467565E+00 2.37801015E+00 -6.08442597E+00 2.40534360E+00 2.39441022E+00 2.39441022E+00 2.58574437E+00 2.58574437E+00 8.52803640E-01 8.52803640E-01 8.52803640E-01 8.76492630E-01 8.76492630E-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 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 4 4 4 4 4 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 8 7 9 7 6 7 2 1 1 1 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %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 3.72400000E+02 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 6.24000000E+01 6.78000000E+01 4.64000000E+01 4.64000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08043336E+00 2.05250808E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 3.83333333E-01 2.50000000E-01 1.55555556E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 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 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 8.61541883E+04 9.71708117E+04 5.33379252E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.63097246E+04 4.33325458E+03 4.98586848E+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 1.12529845E+02 1.26919150E+02 1.04986921E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 8.66220817E+01 1.63092814E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 9 36 2 12 39 2 18 42 5 18 45 5 18 48 5 21 51 7 21 54 7 %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 24 3 18 21 4 21 24 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 3 9 36 2 6 0 27 2 6 12 39 2 9 3 30 2 12 6 33 2 15 9 36 2 15 12 39 2 18 21 51 6 18 21 54 6 21 18 42 7 21 18 45 7 21 18 48 7 24 21 51 8 24 21 54 8 42 18 45 9 42 18 48 9 45 18 48 9 51 21 54 10 %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 24 3 12 15 24 3 15 24 21 4 18 21 24 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 36 1 0 6 12 39 1 3 0 6 33 1 6 0 3 30 1 27 0 3 9 1 9 15 12 39 1 27 0 6 12 1 12 15 9 36 1 15 9 3 30 1 15 12 6 33 1 15 24 21 51 3 15 24 21 54 3 24 15 9 36 1 24 15 12 39 1 24 21 18 42 4 24 21 18 45 4 24 21 18 48 4 27 0 3 30 1 27 0 6 33 1 30 3 9 36 1 33 6 12 39 1 42 18 21 51 5 42 18 21 54 5 45 18 21 51 5 45 18 21 54 5 48 18 21 51 5 48 18 21 54 5 27 0 -6 -3 6 0 9 -3 -30 6 0 12 -6 -33 6 3 15 -9 -36 6 6 15 -12 -39 6 %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 24 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 24 1 9 15 24 21 2 12 15 24 21 2 15 24 21 18 3 9 12 -15 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 10 11 12 13 14 3 4 5 6 9 10 11 12 13 4 5 6 9 10 11 12 14 5 6 8 9 10 11 13 14 6 8 9 10 12 13 14 7 8 9 11 12 13 14 18 19 8 9 15 16 17 18 19 9 15 16 17 18 19 13 14 15 16 17 18 19 11 12 13 14 0 0 16 17 18 19 17 18 19 18 19 19 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 os ha ha ha ha ha hc hc hc 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 %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