%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:55:25 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 7 6 6 12 7 18 8 0 0 50 1 6 7 8 9 14 5 9 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 N1 N2 H1 H2 H3 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -4.77242037E+00 7.03198557E+00 5.55051258E+00 -1.99898631E+00 -1.21141850E+01 -5.85118053E+00 3.19983588E+00 1.07511570E+00 8.14536810E-01 8.14536810E-01 8.14536810E-01 5.43206763E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.40100000E+01 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 2 3 3 4 5 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 7 9 6 7 3 1 1 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.04000000E+02 4.38800000E+02 3.50100000E+02 4.94600000E+02 3.56000000E+02 3.37300000E+02 4.31600000E+02 3.37300000E+02 4.06600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.37100000E+00 1.37100000E+00 1.08300000E+00 1.33500000E+00 1.07900000E+00 1.49900000E+00 1.37600000E+00 1.09200000E+00 1.01100000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.48000000E+01 7.10000000E+01 6.89000000E+01 4.72000000E+01 7.05000000E+01 7.29000000E+01 4.72000000E+01 4.72000000E+01 6.58000000E+01 7.48000000E+01 5.01000000E+01 5.02000000E+01 4.98000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.08479669E+00 2.00678043E+00 1.91811767E+00 2.17572838E+00 1.87570615E+00 1.90974009E+00 2.25339556E+00 1.93487284E+00 2.11952875E+00 1.95511867E+00 2.18829475E+00 2.08846188E+00 2.13104793E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 4.75000000E+00 1.70000000E+00 4.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+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 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 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.76169105E+03 5.30987710E+04 5.98885646E+04 5.46147253E+04 3.03448006E+03 2.43828624E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.34045360E+03 4.33325458E+03 7.51607703E+03 2.27577561E+03 2.56678134E+03 2.12601181E+03 6.63368273E+01 4.90239937E+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 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.50233639E+01 8.73413012E+01 9.85097219E+01 1.05031585E+02 1.34932874E+01 1.20953369E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.81057616E+01 1.63092814E+01 2.17257828E+01 1.82891803E+01 2.06278363E+01 2.09604198E+01 2.01792524E+00 1.73473071E+00 2.59456373E+00 9.37598976E-02 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 5 9 24 8 9 27 8 9 30 8 15 33 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 15 2 3 12 4 3 15 2 6 9 6 6 12 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 15 33 4 3 15 33 4 6 0 18 7 6 9 24 8 6 9 27 8 6 9 30 8 12 3 21 11 15 0 18 12 15 3 21 13 24 9 27 14 24 9 30 14 27 9 30 14 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 9 1 0 6 12 2 0 15 3 3 3 12 6 5 6 0 15 6 9 6 12 9 12 3 15 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 9 24 1 0 6 9 27 1 0 6 9 30 1 0 15 3 21 3 18 0 15 3 3 6 0 15 33 3 6 12 3 21 2 18 0 6 9 4 12 3 15 33 3 18 0 6 12 4 12 6 9 24 1 12 6 9 27 1 12 6 9 30 1 18 0 15 33 3 21 3 15 33 3 15 0 -18 -6 5 21 15 -3 -12 5 0 3 -15 -33 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 -12 3 2 0 15 -3 12 3 3 12 6 9 2 6 0 -15 3 3 6 12 -3 15 2 15 0 6 9 4 15 0 -6 12 4 9 0 -6 -12 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 7 8 12 4 5 6 7 8 9 10 11 12 5 6 7 9 10 11 6 7 8 9 10 11 12 7 8 12 12 12 10 11 11 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cc cc cd c3 nd na h4 h5 hc hc hc hn %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+00 1.55000000E+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 7.90000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01