%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:34 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 11 6 3 7 6 10 3 10 0 0 39 1 7 10 10 6 8 5 6 0 0 0 0 0 0 0 0 0 11 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 O1 O2 F1 F2 F3 H1 H2 H3 %FLAG CHARGE %FORMAT(5E16.8) 1.07456903E+01 2.29783203E+00 1.13725374E+01 -8.52439194E+00 -7.38367596E+00 -3.97246140E+00 -3.97246140E+00 -3.97246140E+00 1.13707152E+00 1.13707152E+00 1.13707152E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 3 4 5 5 5 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 6 5 4 6 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) 3.28300000E+02 6.48000000E+02 4.11300000E+02 3.01500000E+02 3.35900000E+02 3.63800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.50800000E+00 1.21400000E+00 1.34300000E+00 1.43900000E+00 1.09300000E+00 1.34400000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.37190000E+01 6.36000000E+01 6.80000000E+01 6.93000000E+01 7.62000000E+01 5.08000000E+01 7.13000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92082293E+00 2.00957296E+00 2.14867576E+00 1.95407147E+00 2.13680752E+00 1.89926811E+00 1.87029563E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 2.70000000E+00 1.40000000E+00 0.00000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 %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 4.15756030E+05 4.68919175E+05 2.80970524E+05 2.73550530E+05 2.06132451E+05 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 2.81053481E+04 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 3.47061425E+02 3.91440521E+02 3.56654459E+02 3.33805482E+02 2.24268406E+02 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 5.89836782E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 24 5 3 27 5 3 30 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 9 2 0 12 3 3 12 4 6 15 6 6 18 6 6 21 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 3 24 6 12 3 27 6 12 3 30 6 24 3 27 8 24 3 30 8 27 3 30 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 6 18 1 0 6 21 1 0 12 3 2 6 0 9 3 6 0 12 4 9 0 12 5 15 6 18 7 15 6 21 7 18 6 21 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 24 1 0 12 3 27 1 0 12 3 30 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 12 3 2 9 0 12 3 3 9 0 -12 3 2 9 0 6 15 4 9 0 6 18 4 9 0 6 21 4 12 0 6 15 4 12 0 6 18 4 12 0 6 21 4 9 0 -12 -6 5 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 9 10 11 4 5 6 7 8 5 6 7 8 6 7 8 9 10 11 7 8 8 0 10 11 11 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c c3 c3 o os f f f h1 h1 h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01