%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:52:48 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 4 10 6 24 7 35 14 0 0 86 1 6 7 14 4 8 10 4 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.00080854E+00 -1.95160833E+00 2.30329872E+00 2.47094388E+00 -1.80400770E+00 -7.86292245E+00 9.82181970E-01 9.82181970E-01 9.91293120E-01 9.91293120E-01 8.27292420E-01 8.27292420E-01 9.32981760E-01 7.68981060E-01 7.68981060E-01 7.68981060E-01 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 2 3 3 3 3 4 4 4 3 3 3 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 14 10 12 7 10 5 4 2 1 1 1 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.78000000E+01 4.64000000E+01 6.21000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 1.97937875E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.55555556E-01 1.00000000E-01 3.83000000E-01 1.60000000E-01 3.83333333E-01 2.50000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.71708117E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.26919150E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 3 24 2 3 27 2 6 30 4 6 33 4 9 36 4 12 39 2 12 42 2 12 45 2 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 1 3 9 1 6 15 3 9 12 1 9 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 24 2 0 3 27 2 0 6 30 4 0 6 33 4 3 0 18 2 3 0 21 2 3 9 36 4 6 0 18 2 6 0 21 2 9 3 24 2 9 3 27 2 9 12 39 2 9 12 42 2 9 12 45 2 12 9 36 4 15 6 30 6 15 6 33 6 15 9 36 6 18 0 21 7 24 3 27 7 30 6 33 8 39 12 42 7 39 12 45 7 42 12 45 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 1 0 6 15 3 3 0 6 1 3 9 12 1 3 9 15 3 6 15 9 5 12 9 15 3 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 36 4 3 0 6 30 4 3 0 6 33 4 3 9 12 39 7 3 9 12 42 7 3 9 12 45 7 6 0 3 24 7 6 0 3 27 7 6 15 9 36 8 18 0 3 9 7 21 0 3 9 7 9 15 6 30 8 9 15 6 33 8 12 9 3 24 7 12 9 3 27 7 18 0 6 15 9 21 0 6 15 9 15 9 3 24 9 15 9 3 27 9 15 9 12 39 9 15 9 12 42 9 15 9 12 45 9 18 0 3 24 10 18 0 3 27 10 18 0 6 30 4 18 0 6 33 4 21 0 3 24 10 21 0 3 27 10 21 0 6 30 4 21 0 6 33 4 24 3 9 36 4 27 3 9 36 4 36 9 12 39 4 36 9 12 42 4 36 9 12 45 4 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 9 12 1 0 3 -9 12 2 0 3 -9 12 3 0 3 -9 15 4 0 6 -15 9 5 0 6 -15 9 6 3 0 -6 15 4 3 9 -15 6 5 3 9 -15 6 6 6 0 -3 9 1 6 0 -3 9 2 6 0 -3 9 3 6 15 9 12 5 6 15 -9 12 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 3 4 5 6 7 8 9 10 11 12 13 14 15 16 4 5 6 7 8 9 10 11 12 13 5 6 7 8 9 10 11 12 13 14 15 16 6 9 10 13 14 15 16 7 8 9 10 11 12 13 14 15 16 8 9 10 11 12 9 10 11 12 10 13 13 12 0 14 15 16 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) c3 c3 c3 c3 c3 os hc hc hc hc h1 h1 h1 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 1.50000000E+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 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