%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:49:26 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 6 6 6 12 7 18 8 0 0 51 1 6 7 8 9 14 5 8 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) 5.28811146E+00 -4.70682009E+00 7.00647435E+00 5.19335550E-01 -1.21579186E+01 -3.80299401E+00 7.59869910E-01 3.19436919E+00 1.07693793E+00 9.42092910E-01 9.42092910E-01 9.42092910E-01 %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 4 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 9 7 4 6 1 1 1 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) 5.04000000E+02 4.31600000E+02 3.50100000E+02 4.38800000E+02 3.50100000E+02 4.94600000E+02 3.56000000E+02 3.34700000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.37100000E+00 1.37600000E+00 1.08300000E+00 1.37100000E+00 1.08300000E+00 1.33500000E+00 1.07900000E+00 1.45600000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 7.29000000E+01 4.72000000E+01 7.05000000E+01 7.10000000E+01 4.72000000E+01 6.89000000E+01 6.26000000E+01 5.00000000E+01 7.48000000E+01 5.01000000E+01 5.02000000E+01 4.98000000E+01 4.99000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.90974009E+00 2.25339556E+00 1.87570615E+00 2.00678043E+00 2.25339556E+00 1.91811767E+00 2.18323330E+00 2.09491960E+00 1.95511867E+00 2.18829475E+00 2.08846188E+00 2.13104793E+00 1.91026369E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.70000000E+00 4.75000000E+00 0.00000000E+00 4.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 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 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.50301067E+03 2.82099197E+03 3.25969625E+03 %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 9.40505980E+01 1.06076943E+02 1.13252061E+02 1.46638650E+01 1.31591746E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 5 6 24 7 9 27 9 9 30 9 9 33 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 3 15 4 6 12 6 6 15 4 9 15 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 3 0 18 5 12 0 18 8 12 6 24 10 15 3 21 11 15 6 24 12 15 9 27 13 15 9 30 13 15 9 33 13 27 9 30 14 27 9 33 14 30 9 33 14 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 0 12 6 3 3 0 12 4 3 15 6 6 3 15 9 7 6 15 9 7 12 6 15 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 6 24 2 3 15 6 24 1 3 15 9 27 3 3 15 9 30 3 3 15 9 33 3 18 0 12 6 2 6 15 3 21 1 6 15 9 27 3 6 15 9 30 3 6 15 9 33 3 9 15 3 21 1 9 15 6 24 1 12 0 3 21 4 18 0 3 15 4 18 0 3 21 4 12 0 -18 -3 5 0 21 -3 -15 5 24 15 -6 -12 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 -15 6 1 0 3 15 9 1 0 12 -6 15 2 3 0 -12 6 2 3 15 -6 12 1 9 15 6 12 1 12 0 -3 15 4 9 3 -15 -6 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 10 11 12 5 6 8 9 10 11 12 6 7 8 9 7 8 9 10 11 12 8 0 0 11 12 12 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 cd cd c3 nc na h4 h4 h5 h1 h1 h1 %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