%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:29 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 18 4 11 7 26 8 34 14 0 0 94 1 7 8 14 4 8 7 4 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 N1 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 %FLAG CHARGE %FORMAT(5E16.8) 2.25592074E+00 2.25592074E+00 2.00991969E+00 2.00991969E+00 2.68596702E+00 -1.29414775E+01 -7.60234356E+00 9.42092910E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 9.42092910E-01 5.97691440E-01 5.97691440E-01 5.97691440E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 4 4 4 4 4 4 4 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 15 14 10 9 8 12 8 3 2 3 2 1 1 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.20600000E+02 3.35900000E+02 3.01500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.47000000E+00 1.09300000E+00 1.43900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.78000000E+01 4.64000000E+01 6.40000000E+01 6.62000000E+01 6.21000000E+01 4.94000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.93557097E+00 1.92649525E+00 1.97937875E+00 1.91846674E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 4.80000000E-01 3.00000000E-01 3.83333333E-01 1.55555556E-01 2.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.95480466E+05 9.44293233E+05 6.28541240E+05 5.89818288E+05 3.61397723E+05 6.78771368E+04 6.20665997E+04 3.63097246E+04 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 7.36907417E+02 8.01323529E+02 5.85549272E+02 6.33305958E+02 4.95732238E+02 1.06076943E+02 1.13252061E+02 8.66220817E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 3 0 24 3 3 27 3 3 30 3 6 33 3 6 36 3 9 39 3 9 42 3 12 45 3 12 48 3 12 51 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 15 2 3 9 1 3 15 2 6 18 4 9 18 4 12 15 2 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 0 6 36 2 3 9 39 2 3 9 42 2 6 0 21 2 6 0 24 2 9 3 27 2 9 3 30 2 15 0 21 6 15 0 24 6 15 3 27 6 15 3 30 6 15 12 45 6 15 12 48 6 15 12 51 6 18 6 33 7 18 6 36 7 18 9 39 7 18 9 42 7 21 0 24 8 27 3 30 8 33 6 36 8 39 9 42 8 45 12 48 8 45 12 51 8 48 12 51 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 1 0 15 3 3 0 15 12 3 3 9 18 1 3 15 12 3 6 0 15 4 6 18 9 5 9 3 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 3 27 4 0 15 3 30 4 0 15 12 45 4 0 15 12 48 4 0 15 12 51 4 21 0 15 3 4 24 0 15 3 4 3 15 12 45 4 3 15 12 48 4 3 15 12 51 4 6 18 9 39 5 6 18 9 42 5 9 18 6 33 5 9 18 6 36 5 21 0 15 12 4 24 0 15 12 4 12 15 3 27 4 12 15 3 30 4 15 0 6 33 6 15 0 6 36 6 15 3 9 39 6 15 3 9 42 6 21 0 6 18 7 24 0 6 18 7 18 9 3 27 7 18 9 3 30 7 21 0 6 33 6 21 0 6 36 6 24 0 6 33 6 24 0 6 36 6 27 3 9 39 6 27 3 9 42 6 30 3 9 39 6 30 3 9 42 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 18 9 1 0 6 -18 9 2 0 15 -3 9 3 0 15 -3 9 4 3 9 18 6 1 3 9 -18 6 2 6 0 -15 3 3 6 0 -15 3 4 6 0 15 12 3 6 0 -15 12 4 9 3 15 12 3 9 3 -15 12 4 15 0 6 18 6 15 3 -9 18 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 16 17 18 3 4 5 6 7 8 9 10 11 14 15 16 17 18 4 5 6 7 8 9 12 13 14 15 5 6 7 10 11 12 13 14 15 6 8 9 10 11 16 17 18 7 8 9 10 11 12 13 14 15 16 17 18 8 9 10 11 12 13 14 15 9 12 13 12 13 11 14 15 14 15 13 0 15 0 17 18 18 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 n3 os h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 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 7.90000000E-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