%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:50:52 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 20 6 11 9 21 12 30 17 0 0 95 1 9 12 17 6 8 4 6 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) -3.05770194E+00 -1.76209641E+00 -1.76209641E+00 -2.31605433E+00 -2.31605433E+00 2.60214444E+00 -9.82181970E-01 -9.82181970E-01 -1.49623305E+01 2.37436569E+00 2.33792109E+00 2.33792109E+00 7.19780850E-01 7.19780850E-01 7.19780850E-01 7.19780850E-01 7.19780850E-01 7.19780850E-01 7.08665247E+00 7.08665247E+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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 11 12 11 13 5 5 2 2 1 1 2 1 1 2 1 1 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 3.23500000E+02 4.49000000E+02 3.37300000E+02 4.01200000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.36400000E+00 1.09200000E+00 1.01400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.93000000E+01 4.70000000E+01 4.96000000E+01 3.94000000E+01 4.01000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.09666493E+00 1.92248100E+00 1.98601101E+00 1.89106506E+00 1.99718112E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 0.00000000E+00 1.05000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+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 8.82619071E+05 9.95480466E+05 9.44293233E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 5.71629601E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 6.55825601E+03 7.51607703E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 8.90987508E+01 1.07193646E+02 1.39982777E-01 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 2.00642027E+01 2.17257828E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 2.33864085E+00 2.59456373E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 2 18 36 5 18 39 5 18 42 5 21 45 5 21 48 5 21 51 5 24 54 6 24 57 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 9 18 3 12 15 1 12 21 3 15 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 6 33 2 3 0 27 2 6 0 27 2 9 3 30 2 9 18 36 5 9 18 39 5 9 18 42 5 12 6 33 2 12 21 45 5 12 21 48 5 12 21 51 5 15 24 54 6 15 24 57 6 36 18 39 7 36 18 42 7 39 18 42 7 45 21 48 7 45 21 51 7 48 21 51 7 54 24 57 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 3 9 18 3 6 12 15 1 6 12 21 3 9 15 12 1 9 15 24 4 12 15 24 4 15 9 18 3 15 12 21 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 33 1 3 9 18 36 2 3 9 18 39 2 3 9 18 42 2 6 0 3 30 1 6 12 21 45 2 6 12 21 48 2 6 12 21 51 2 27 0 3 9 1 9 15 24 54 3 9 15 24 57 3 27 0 6 12 1 12 15 24 54 3 12 15 24 57 3 15 9 3 30 1 15 9 18 36 2 15 9 18 39 2 15 9 18 42 2 15 12 6 33 1 15 12 21 45 2 15 12 21 48 2 15 12 21 51 2 18 9 3 30 1 21 12 6 33 1 27 0 3 30 1 27 0 6 33 1 27 0 -6 -3 4 0 9 -3 -30 4 0 12 -6 -33 4 15 54 -24 -57 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 3 9 18 1 0 6 -12 15 1 0 6 12 21 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 12 21 1 12 15 9 18 1 18 9 15 24 1 21 12 15 24 1 3 15 -9 -18 4 21 6 -12 -15 4 9 12 -15 -24 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 10 11 12 3 4 5 6 7 9 10 11 12 13 14 15 4 5 6 8 9 10 11 12 16 17 18 5 6 7 8 9 10 11 13 14 15 19 20 6 7 8 9 10 12 16 17 18 19 20 7 8 9 11 12 13 14 15 16 17 18 19 20 9 11 13 14 15 9 12 16 17 18 19 20 11 12 0 0 14 15 15 0 17 18 18 0 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) ca ca ca ca ca ca c3 c3 nh ha ha ha hc hc hc hc hc hc 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 1.70000000E+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 %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 7.90000000E-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