%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:54:43 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 7 7 9 14 11 25 14 0 0 71 1 9 11 14 8 12 7 8 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 N1 O1 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -3.67908237E+00 -3.67908237E+00 6.98096313E+00 6.98096313E+00 -2.50556625E+00 1.03703109E+01 -3.53877066E+00 -1.17552057E+01 -9.49746276E+00 2.84632326E+00 2.84632326E+00 4.99291020E-01 4.99291020E-01 1.21178295E+00 1.21178295E+00 1.21178295E+00 %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 1.60000000E+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 1 1 1 1 1 2 3 4 5 5 6 6 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 11 10 7 6 11 7 4 4 3 1 1 1 1 2 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) 4.78400000E+02 3.44300000E+02 4.83100000E+02 3.42900000E+02 3.49700000E+02 3.28300000E+02 6.48000000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.34200000E+00 1.08800000E+00 1.48700000E+00 1.50800000E+00 1.21400000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.92000000E+01 4.82000000E+01 6.72000000E+01 6.46000000E+01 4.85000000E+01 6.86000000E+01 6.23000000E+01 6.87000000E+01 4.72000000E+01 6.80000000E+01 5.18000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14029818E+00 2.11342010E+00 2.09387240E+00 2.09683946E+00 2.09457053E+00 2.02213934E+00 2.08619295E+00 2.15443535E+00 1.91427794E+00 2.14867576E+00 2.02353560E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 4.80000000E+00 3.62500000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 3.14159400E+00 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 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 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 5.71629601E+03 6.37148278E+04 7.18621074E+04 6.58473870E+04 3.93690817E+04 4.64559155E+03 3.76169105E+03 8.61541883E+04 9.71708117E+04 8.96776989E+04 5.44261042E+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 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 1.85196588E+01 9.56748258E+01 1.07908863E+02 1.15327881E+02 9.40124296E+01 1.66953734E+01 1.50233639E+01 1.12529845E+02 1.26919150E+02 1.36131731E+02 1.11805549E+02 2.00642027E+01 1.81057616E+01 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 3 30 2 6 33 4 9 36 4 18 39 8 18 42 8 18 45 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 21 3 9 21 3 12 15 5 15 18 6 15 24 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 33 2 3 9 36 2 6 0 27 5 9 3 30 5 12 0 27 5 12 3 30 5 15 18 39 9 15 18 42 9 15 18 45 9 21 6 33 11 21 9 36 11 39 18 42 12 39 18 45 12 42 18 45 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 21 1 0 12 3 3 0 12 15 4 3 9 21 1 3 12 15 4 6 0 12 3 6 21 9 6 9 3 12 3 12 15 18 7 12 15 24 8 18 15 24 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 30 2 27 0 12 3 2 6 21 9 36 1 9 21 6 33 1 12 0 6 33 2 12 3 9 36 2 12 15 18 39 3 12 15 18 42 3 12 15 18 45 3 27 0 12 15 2 15 12 3 30 2 27 0 6 21 2 21 9 3 30 2 24 15 18 39 4 24 15 -18 39 5 24 15 18 42 4 24 15 -18 42 5 24 15 18 45 4 24 15 -18 45 5 27 0 6 33 2 30 3 9 36 2 27 0 -12 -6 6 9 12 -3 -30 6 0 33 -6 -21 6 3 36 -9 -21 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 21 9 1 0 12 -3 9 2 0 12 15 18 2 0 12 15 24 2 3 9 21 6 1 6 0 -12 3 2 3 12 15 18 2 3 12 15 24 2 6 0 12 15 2 9 3 12 15 2 12 0 6 21 2 12 3 -9 21 2 15 0 -12 -3 6 12 18 -15 -24 7 %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 13 4 5 6 8 10 12 13 5 6 8 11 12 13 6 7 8 9 10 11 12 13 14 15 16 7 9 10 11 14 15 16 9 14 15 16 10 11 12 13 14 15 16 12 13 0 0 15 16 16 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 c c3 nb o ha ha h4 h4 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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %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 1.50000000E+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 7.20000000E-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