%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:17 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 22 6 10 12 20 15 24 22 0 0 96 1 12 15 22 8 11 7 7 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 O2 O3 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -6.68758410E-01 -6.68758410E-01 -3.65721561E+00 -3.65721561E+00 -3.16156905E+00 2.90827908E+00 1.18426728E+01 2.09374227E+00 2.40898806E+00 -9.99857601E+00 -5.89673628E+00 -8.07247890E+00 2.87183448E+00 2.87183448E+00 2.73516723E+00 2.73516723E+00 8.65559250E-01 8.65559250E-01 8.65559250E-01 9.05648310E-01 9.05648310E-01 9.05648310E-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 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 9 8 9 9 8 4 5 1 5 3 1 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 3.49700000E+02 3.72400000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.37300000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.98000000E+01 6.87000000E+01 6.88000000E+01 6.24000000E+01 6.36000000E+01 7.62000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.08043336E+00 2.15443535E+00 2.01655428E+00 2.05250808E+00 2.00957296E+00 2.13680752E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 2.70000000E+00 3.83333333E-01 1.40000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 8.19971662E+05 9.24822270E+05 1.04308023E+06 5.74393458E+05 6.47841731E+05 3.79876399E+05 5.57281136E+05 6.28541240E+05 3.70622491E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 4.77908183E+04 4.68711055E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 4.33325458E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 5.55666448E+02 6.26720080E+02 5.64885984E+02 5.19163331E+02 5.85549272E+02 5.29252520E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 1.03580945E+02 9.73010751E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 36 2 3 39 2 6 42 2 9 45 2 21 48 8 21 51 8 21 54 8 24 57 8 24 60 8 24 63 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 30 4 18 27 5 18 33 6 21 30 7 24 33 7 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 42 2 3 9 45 2 6 0 36 2 9 3 39 2 12 0 36 2 12 3 39 2 15 6 42 2 15 9 45 2 30 21 48 10 30 21 51 10 30 21 54 10 33 24 57 10 33 24 60 10 33 24 63 10 48 21 51 11 48 21 54 11 51 21 54 11 57 24 60 11 57 24 63 11 60 24 63 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 30 4 9 3 12 1 9 15 30 4 12 18 27 5 12 18 33 6 15 30 21 7 18 33 24 8 27 18 33 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 39 1 36 0 12 3 1 6 15 9 45 1 9 15 6 42 1 12 0 6 42 1 12 3 9 45 1 36 0 6 15 1 15 9 3 39 1 15 30 21 48 4 15 30 21 51 4 15 30 21 54 4 36 0 12 18 1 18 12 3 39 1 18 33 24 57 4 18 33 24 60 4 18 33 24 63 4 30 15 6 42 1 30 15 9 45 1 36 0 6 42 1 39 3 9 45 1 36 0 -12 -6 6 9 12 -3 -39 6 0 15 -6 -42 6 3 15 -9 -45 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 30 1 0 12 -3 9 1 0 12 18 27 1 0 12 18 33 1 3 9 15 6 1 3 9 15 30 1 6 0 -12 3 1 3 12 18 27 1 3 12 18 33 1 6 0 12 18 1 6 15 30 21 2 9 3 12 18 1 9 15 30 21 2 12 0 6 15 1 12 3 -9 15 1 12 18 33 24 3 24 33 18 27 5 24 33 -18 27 3 18 0 -12 -3 6 6 9 -15 -30 6 12 33 -18 -27 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 10 11 12 13 14 15 3 4 5 6 7 10 11 12 13 14 16 4 5 6 7 8 11 13 15 16 5 6 7 8 11 14 15 16 6 7 9 10 12 13 14 15 16 8 11 13 14 15 16 17 18 19 9 10 12 13 14 20 21 22 11 17 18 19 10 12 20 21 22 12 15 16 17 18 19 20 21 22 15 16 0 0 18 19 19 0 21 22 22 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 c c3 c3 o os os ha ha ha ha 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 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 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 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 1.70000000E+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 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 7.20000000E-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 8.50000000E-01