%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:26 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 17 6 9 8 18 10 24 13 0 0 78 1 8 10 13 6 9 4 6 0 0 0 0 0 0 0 0 0 17 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 H1 H2 H3 H4 H5 H6 H7 H8 H9 %FLAG CHARGE %FORMAT(5E16.8) -4.44806343E+00 7.11216369E+00 7.21420857E+00 -5.84935830E-01 -3.37112550E+00 -1.19538288E+00 -9.94937580E-01 -1.21433407E+01 2.57845545E+00 3.71734920E-01 3.69912690E-01 8.76492630E-01 8.76492630E-01 8.76492630E-01 8.20003500E-01 8.20003500E-01 8.20003500E-01 %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 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 2 3 4 5 5 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 8 10 13 11 5 5 3 1 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) 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 3.23500000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 1.51300000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.92000000E+01 4.82000000E+01 6.72000000E+01 6.38000000E+01 4.85000000E+01 6.86000000E+01 4.70000000E+01 5.18000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14029818E+00 2.11342010E+00 2.09387240E+00 2.10539158E+00 2.09457053E+00 2.02213934E+00 1.92248100E+00 2.02353560E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E+00 3.62500000E+00 0.00000000E+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 3.14159400E+00 0.00000000E+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 6.37148278E+04 7.18621074E+04 6.58473870E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 6.55825601E+03 5.34045360E+03 7.51607703E+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 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 3 27 4 6 30 4 15 33 6 15 36 6 15 39 6 18 42 6 18 45 6 18 48 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 9 1 3 21 3 6 12 1 6 21 3 9 12 1 9 15 5 12 18 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 3 0 24 5 9 0 24 5 9 15 33 7 9 15 36 7 9 15 39 7 12 6 30 2 12 18 42 7 12 18 45 7 12 18 48 7 21 3 27 8 21 6 30 8 33 15 36 9 33 15 39 9 36 15 39 9 42 18 45 9 42 18 48 9 45 18 48 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 1 0 9 12 3 0 9 15 4 3 0 9 3 3 21 6 6 6 12 9 3 6 12 18 4 9 12 18 4 12 6 21 1 12 9 15 4 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 15 33 3 0 9 15 36 3 0 9 15 39 3 3 21 6 30 1 6 12 18 42 3 6 12 18 45 3 6 12 18 48 3 6 21 3 27 1 9 0 3 27 2 9 12 6 30 2 9 12 18 42 3 9 12 18 45 3 9 12 18 48 3 24 0 9 12 2 12 9 15 33 3 12 9 15 36 3 12 9 15 39 3 24 0 9 15 2 18 12 6 30 2 24 0 3 21 2 24 0 3 27 2 24 0 -9 -3 4 0 27 -3 -21 4 12 30 -6 -21 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 21 6 1 0 9 -12 6 2 0 9 12 18 2 3 0 9 12 2 3 0 9 15 2 3 21 -6 12 1 6 12 9 15 2 9 0 3 21 2 9 12 -6 21 2 15 9 12 18 2 18 12 6 21 2 0 12 -9 -15 4 18 6 -12 -9 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 12 13 14 3 4 5 6 8 9 10 11 4 5 6 7 8 10 11 15 16 17 5 6 7 8 9 10 11 12 13 14 15 16 17 6 7 8 9 11 12 13 14 15 16 17 7 9 12 13 14 8 11 15 16 17 9 10 11 10 0 0 13 14 14 0 16 17 17 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 c3 c3 nb ha h4 h4 hc hc hc hc hc hc %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.55000000E+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 %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 7.90000000E-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