%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:43 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 5 15 6 32 7 44 8 0 0 109 1 6 7 8 5 8 4 5 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 %FLAG CHARGE %FORMAT(5E16.8) -1.79125209E+00 -1.79125209E+00 -1.79125209E+00 -1.79125209E+00 3.27090285E+00 3.27090285E+00 -1.51226868E+01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.63291720E-01 6.25024890E-01 6.25024890E-01 6.52905009E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 12 11 11 10 15 3 2 1 3 2 1 3 2 1 3 2 1 1 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) 3.03100000E+02 3.37300000E+02 3.20600000E+02 3.35900000E+02 3.94100000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.47000000E+00 1.09300000E+00 1.01800000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 6.62000000E+01 4.64000000E+01 4.64000000E+01 6.40000000E+01 4.71000000E+01 4.94000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92649525E+00 1.92108473E+00 1.92073567E+00 1.93557097E+00 1.91846674E+00 1.91846674E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.60000000E-01 4.80000000E-01 3.00000000E-01 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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) 1.04308023E+06 9.95480466E+05 9.44293233E+05 9.71708117E+04 8.96776989E+04 7.51607703E+03 6.78771368E+04 6.20665997E+04 4.98586848E+03 3.25969625E+03 2.56678134E+03 2.12601181E+03 1.07193646E+02 5.94667300E+01 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 1.26919150E+02 1.36131731E+02 2.17257828E+01 1.06076943E+02 1.13252061E+02 1.76949863E+01 1.43076527E+01 2.06278363E+01 2.09604198E+01 2.59456373E+00 1.93248820E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 3 36 2 6 39 2 6 42 2 6 45 2 9 48 2 9 51 2 9 54 2 12 57 4 15 60 4 18 63 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 3 12 1 6 15 1 9 15 1 12 18 3 15 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 57 3 3 12 57 3 6 15 60 3 9 15 60 3 12 0 21 4 12 0 24 4 12 0 27 4 12 3 30 4 12 3 33 4 12 3 36 4 12 18 63 6 15 6 39 4 15 6 42 4 15 6 45 4 15 9 48 4 15 9 51 4 15 9 54 4 15 18 63 6 18 12 57 7 18 15 60 7 21 0 24 8 21 0 27 8 24 0 27 8 30 3 33 8 30 3 36 8 33 3 36 8 39 6 42 8 39 6 45 8 42 6 45 8 48 9 51 8 48 9 54 8 51 9 54 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 1 0 12 18 2 3 12 18 2 6 15 9 1 6 15 18 2 9 15 18 2 12 18 15 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 30 1 0 12 3 33 1 0 12 3 36 1 0 12 18 63 3 21 0 12 3 1 24 0 12 3 1 27 0 12 3 1 3 12 18 63 3 6 15 9 48 1 6 15 9 51 1 6 15 9 54 1 6 15 18 63 3 9 15 6 39 1 9 15 6 42 1 9 15 6 45 1 9 15 18 63 3 12 18 15 60 3 15 18 12 57 3 21 0 12 18 4 24 0 12 18 4 27 0 12 18 4 18 12 3 30 4 18 12 3 33 4 18 12 3 36 4 18 15 6 39 4 18 15 6 42 4 18 15 6 45 4 18 15 9 48 4 18 15 9 51 4 18 15 9 54 4 21 0 12 57 4 24 0 12 57 4 27 0 12 57 4 30 3 12 57 4 33 3 12 57 4 36 3 12 57 4 39 6 15 60 4 42 6 15 60 4 45 6 15 60 4 48 9 15 60 4 51 9 15 60 4 54 9 15 60 4 57 12 18 63 3 60 15 18 63 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 18 15 2 0 12 -18 15 3 3 12 18 15 2 3 12 -18 15 3 6 15 18 12 2 6 15 -18 12 3 9 15 18 12 2 9 15 -18 12 3 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 5 6 7 8 9 10 11 12 13 20 22 5 6 7 8 9 10 11 12 13 20 22 4 5 6 7 14 15 16 17 18 19 21 22 5 6 7 14 15 16 17 18 19 21 22 6 7 8 9 10 11 12 13 20 21 22 7 14 15 16 17 18 19 20 21 22 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 10 20 10 20 20 12 13 20 13 20 20 15 16 21 16 21 21 18 19 21 19 21 21 22 22 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 n3 hc hc hc hc hc hc hc hc hc hc hc hc h1 h1 hn %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 %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 %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 %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.55000000E+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 7.90000000E-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