%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:51:35 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 16 6 10 5 22 4 25 6 0 0 71 1 5 4 6 6 10 9 6 0 0 0 0 0 0 0 0 0 16 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -2.00445300E+00 2.40898806E+00 2.30512095E+00 1.88600805E+00 -1.09807580E+01 -7.86110022E+00 7.92670050E-01 7.92670050E-01 7.92670050E-01 6.41424960E-01 6.41424960E-01 7.98136740E-01 7.98136740E-01 7.65336600E-01 7.65336600E-01 7.45838739E+00 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 2 3 4 4 4 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 8 10 8 9 6 9 4 3 2 1 1 4 3 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.78000000E+01 4.64000000E+01 4.64000000E+01 6.21000000E+01 4.71000000E+01 6.77000000E+01 5.10000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.89228679E+00 1.92108473E+00 1.92073567E+00 1.97937875E+00 1.88774893E+00 1.90991462E+00 1.91776860E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 1.60000000E-01 1.17500000E+00 1.44000000E-01 1.55555556E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 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 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) 1.04308023E+06 7.91544157E+05 5.81803229E+05 6.28541240E+05 4.58874091E+05 3.61397723E+05 9.71708117E+04 6.82786631E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 5.85549272E+02 5.89183300E+02 4.95732238E+02 1.26919150E+02 1.25287818E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 2 0 21 2 0 24 2 3 27 4 3 30 4 6 33 4 6 36 4 9 39 4 9 42 4 12 45 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 15 3 6 9 1 6 12 5 9 15 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 27 2 0 3 30 2 3 0 18 3 3 0 21 3 3 0 24 3 6 9 39 2 6 9 42 2 6 12 45 5 9 6 33 2 9 6 36 2 12 6 33 7 12 6 36 7 15 3 27 8 15 3 30 8 15 9 39 8 15 9 42 8 18 0 21 9 18 0 24 9 21 0 24 9 27 3 30 10 33 6 36 10 39 9 42 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 1 3 15 9 4 6 9 15 1 9 6 12 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 15 9 39 3 3 15 9 42 3 9 6 12 45 4 9 6 -12 45 5 9 15 3 27 3 9 15 3 30 3 12 6 9 39 4 12 6 9 42 4 18 0 3 15 4 21 0 3 15 4 24 0 3 15 4 15 9 6 33 4 15 9 6 36 4 18 0 3 27 8 18 0 3 30 8 21 0 3 27 8 21 0 3 30 8 24 0 3 27 8 24 0 3 30 8 33 6 9 39 8 33 6 9 42 8 33 6 12 45 9 36 6 9 39 8 36 6 9 42 8 36 6 12 45 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 15 9 1 0 3 -15 9 2 3 15 9 6 1 3 15 -9 6 2 12 6 9 15 6 12 6 -9 15 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 4 6 7 8 9 10 11 3 4 6 7 8 9 10 11 14 15 4 5 6 12 13 14 15 16 5 6 10 11 12 13 14 15 16 6 12 13 14 15 16 7 8 9 10 11 12 13 14 15 8 9 10 11 9 10 11 10 11 11 0 13 14 15 16 14 15 16 15 0 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 oh os hc hc hc h1 h1 h1 h1 h1 h1 ho %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 1.50000000E+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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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