%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:16 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 12 6 7 4 14 4 15 3 0 0 48 1 4 4 3 5 7 4 6 0 0 0 0 0 0 0 0 0 12 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 N1 O1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) 1.19884512E+01 1.51427313E+00 1.51427313E+00 -9.03279411E+00 -1.09643579E+01 5.21157780E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 7.43469840E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.60000000E+01 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 2 2 3 4 5 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 9 8 1 1 2 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) 4.78200000E+02 6.48000000E+02 3.57500000E+02 3.30600000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.34500000E+00 1.21400000E+00 1.07800000E+00 1.46000000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.39000000E+01 6.40000000E+01 7.58000000E+01 5.11000000E+01 4.98000000E+01 5.54000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.11795796E+00 1.96559065E+00 2.12982620E+00 2.09439600E+00 1.90799476E+00 2.09439600E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 2.50000000E+00 1.05000000E+01 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) 0.00000000E+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 %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 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 5.30987710E+04 5.98885646E+04 5.46147253E+04 3.23283631E+04 2.43828624E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 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 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 8.73413012E+01 9.85097219E+01 1.05031585E+02 8.51921330E+01 1.20953369E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 1.31591746E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 3 18 5 3 21 5 3 24 5 6 27 5 6 30 5 6 33 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 12 2 3 9 4 6 9 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 9 0 15 4 9 3 18 5 9 3 21 5 9 3 24 5 9 6 27 5 9 6 30 5 9 6 33 5 12 0 15 6 18 3 21 7 18 3 24 7 21 3 24 7 27 6 30 7 27 6 33 7 30 6 33 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 3 1 0 9 6 1 3 9 6 2 9 0 12 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 3 18 1 0 9 3 21 1 0 9 3 24 1 0 9 6 27 1 0 9 6 30 1 0 9 6 33 1 15 0 9 3 2 3 9 6 27 1 3 9 6 30 1 3 9 6 33 1 15 0 9 6 2 6 9 3 18 1 6 9 3 21 1 6 9 3 24 1 12 0 -15 -9 3 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 0 9 3 2 12 0 9 6 2 0 3 -9 -6 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 3 4 5 6 7 8 9 10 11 12 4 5 6 7 8 9 10 11 12 5 6 7 8 9 10 11 12 6 0 8 9 9 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) c c3 c3 n o h5 h1 h1 h1 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 1.55000000E+00 1.50000000E+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 7.90000000E-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