%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:58:54 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 5 13 7 31 8 52 20 0 0 117 1 7 8 20 5 8 7 5 0 0 0 0 0 0 0 0 0 20 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 %FLAG CHARGE %FORMAT(5E16.8) -1.31929452E+00 -1.29378330E+00 -1.29378330E+00 -1.28102769E+00 -1.28102769E+00 3.17068020E+00 -1.66406044E+01 6.56002800E-01 6.56002800E-01 7.34358690E-01 7.34358690E-01 7.34358690E-01 7.34358690E-01 7.38003150E-01 7.38003150E-01 7.38003150E-01 7.38003150E-01 7.28892000E-02 6.33042702E+00 6.33042702E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 4 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 13 14 13 12 7 5 4 3 2 3 2 2 1 2 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) 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 4.64000000E+01 6.62000000E+01 4.64000000E+01 4.71000000E+01 4.94000000E+01 3.94000000E+01 4.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92649525E+00 1.92108473E+00 1.91846674E+00 1.91846674E+00 1.89106506E+00 1.86977203E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 3.00000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 3 27 2 3 30 2 6 33 2 6 36 2 9 39 2 9 42 2 12 45 2 12 48 2 15 51 4 18 54 5 18 57 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 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 3 30 2 0 6 33 2 0 6 36 2 3 0 21 2 3 0 24 2 3 9 39 2 3 9 42 2 6 0 21 2 6 0 24 2 6 12 45 2 6 12 48 2 9 3 27 2 9 3 30 2 9 15 51 4 12 6 33 2 12 6 36 2 12 15 51 4 15 9 39 2 15 9 42 2 15 12 45 2 15 12 48 2 15 18 54 5 15 18 57 5 18 15 51 6 21 0 24 7 27 3 30 7 33 6 36 7 39 9 42 7 45 12 48 7 54 18 57 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 18 3 12 15 18 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 39 4 0 3 9 42 4 0 6 12 45 4 0 6 12 48 4 3 0 6 33 4 3 0 6 36 4 3 9 15 51 5 6 0 3 27 4 6 0 3 30 4 6 12 15 51 5 21 0 3 9 4 24 0 3 9 4 9 15 12 45 4 9 15 12 48 4 9 15 18 54 6 9 15 18 57 6 21 0 6 12 4 24 0 6 12 4 12 15 9 39 4 12 15 9 42 4 12 15 18 54 6 12 15 18 57 6 15 9 3 27 4 15 9 3 30 4 15 12 6 33 4 15 12 6 36 4 18 15 9 39 5 18 15 9 42 5 18 15 12 45 5 18 15 12 48 5 21 0 3 27 7 21 0 3 30 7 21 0 6 33 7 21 0 6 36 7 24 0 3 27 7 24 0 3 30 7 24 0 6 33 7 24 0 6 36 7 27 3 9 39 7 27 3 9 42 7 30 3 9 39 7 30 3 9 42 7 33 6 12 45 7 33 6 12 48 7 36 6 12 45 7 36 6 12 48 7 39 9 15 51 5 42 9 15 51 5 45 12 15 51 5 48 12 15 51 5 51 15 18 54 6 51 15 18 57 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 3 -9 15 2 0 3 -9 15 3 0 6 -12 15 1 0 6 -12 15 2 0 6 -12 15 3 3 0 6 12 1 3 0 -6 12 2 3 0 -6 12 3 3 9 -15 12 1 3 9 -15 12 2 3 9 -15 12 3 3 9 15 18 5 6 0 3 9 1 6 0 -3 9 2 6 0 -3 9 3 6 12 -15 9 1 6 12 -15 9 2 6 12 -15 9 3 6 12 15 18 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 3 4 5 6 7 8 9 10 11 12 13 14 15 18 4 5 6 7 8 9 10 11 12 13 16 17 18 5 6 7 8 9 10 11 14 15 16 17 18 19 20 6 7 8 9 12 13 14 15 16 17 18 19 20 7 10 11 12 13 14 15 16 17 18 19 20 14 15 16 17 18 19 20 9 10 11 12 13 10 11 12 13 11 14 15 14 15 13 16 17 16 17 15 18 18 17 18 18 19 20 20 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 h1 hn 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 %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 %FLAG IROTAT %FORMAT(10I8) 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 %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