%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:08:28 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 6 7 12 16 15 27 17 0 0 88 1 12 15 17 7 11 6 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 F1 F2 F3 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -2.74610061E+00 -1.84409676E+00 -1.84409676E+00 -2.94290145E+00 -2.94290145E+00 2.09738673E+00 6.11358165E+00 6.92265177E+00 -6.36140493E+00 -4.03623945E+00 -4.22028468E+00 -4.22028468E+00 2.48005503E+00 2.49281064E+00 2.49281064E+00 2.68596702E+00 2.68596702E+00 1.69102944E+00 1.49605083E+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 1.20100000E+01 1.60000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+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 2 3 4 4 4 5 5 5 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 8 7 9 7 6 7 4 3 2 2 1 1 1 1 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 3.72400000E+02 3.03100000E+02 3.01500000E+02 3.63800000E+02 3.26400000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.37300000E+00 1.53500000E+00 1.43900000E+00 1.34400000E+00 1.10000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.98000000E+01 6.24000000E+01 6.62000000E+01 4.60000000E+01 6.78000000E+01 7.01680000E+01 5.08000000E+01 5.14000000E+01 7.13000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.08043336E+00 2.05250808E+00 1.90956555E+00 1.94761375E+00 1.89228679E+00 1.89717371E+00 1.89507931E+00 1.89211225E+00 1.87029563E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 3.83333333E-01 1.55555556E-01 1.20000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.57281136E+05 6.28541240E+05 3.61397723E+05 4.15756030E+05 4.68919175E+05 2.73550530E+05 2.06132451E+05 7.62451550E+04 8.59947003E+04 4.68711055E+04 3.60700839E+04 5.71629601E+03 4.15766412E+04 4.68930885E+04 2.44050579E+04 1.90525121E+04 2.82099197E+03 1.32801250E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.19163331E+02 5.85549272E+02 4.95732238E+02 3.47061425E+02 3.91440521E+02 3.33805482E+02 2.24268406E+02 1.04660679E+02 1.18043746E+02 9.73010751E+01 6.60630842E+01 1.85196588E+01 7.81725398E+01 8.81685417E+01 7.10161395E+01 4.85638927E+01 1.31591746E+01 9.13231543E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 12 48 2 18 51 7 21 54 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 12 1 9 15 1 12 15 1 15 24 3 18 21 4 18 24 5 18 27 6 21 30 6 21 33 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 6 42 2 3 0 36 2 3 9 45 2 6 0 36 2 6 12 48 2 9 3 39 2 12 6 42 2 15 9 45 2 15 12 48 2 18 21 54 6 21 18 51 6 24 18 51 9 27 18 51 10 30 21 54 10 33 21 54 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 12 1 3 0 6 1 3 9 15 1 6 12 15 1 9 15 12 1 9 15 24 3 12 15 24 3 15 24 18 4 18 21 30 5 18 21 33 5 21 18 24 7 21 18 27 5 24 18 27 8 30 21 33 11 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 45 1 0 6 12 48 1 3 0 6 42 1 6 0 3 39 1 36 0 3 9 1 9 15 12 48 1 36 0 6 12 1 12 15 9 45 1 15 9 3 39 1 15 12 6 42 1 15 24 18 51 3 24 15 9 45 1 24 15 12 48 1 24 18 21 54 4 27 18 21 54 4 30 21 18 51 4 33 21 18 51 4 36 0 3 39 1 36 0 6 42 1 39 3 9 45 1 42 6 12 48 1 51 18 21 54 4 36 0 -6 -3 6 0 9 -3 -39 6 0 12 -6 -42 6 3 15 -9 -45 6 6 15 -12 -48 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 15 1 0 6 -12 15 1 3 0 6 12 1 3 9 -15 12 1 3 9 15 24 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 24 1 9 15 24 18 2 12 15 24 18 2 15 24 18 21 3 15 24 18 27 3 24 18 21 30 4 24 18 21 33 4 27 18 21 30 5 27 18 21 33 5 9 12 -15 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 13 14 15 16 17 3 4 5 6 9 13 14 15 16 4 5 6 9 13 14 15 17 5 6 7 9 13 14 16 17 6 7 9 13 15 16 17 7 8 9 10 14 15 16 17 18 8 9 10 11 12 18 19 9 10 11 12 18 19 10 11 12 16 17 18 19 11 12 18 19 12 18 19 18 19 14 15 16 17 0 0 19 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 ca c3 c3 os f f f ha ha ha ha ha h2 h2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA 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 0 %FLAG IROTAT %FORMAT(10I8) 0 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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+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 7.20000000E-01 8.50000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01