%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:19 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 21 7 10 11 21 13 32 19 0 0 97 1 11 13 19 9 13 10 8 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 %FLAG CHARGE %FORMAT(5E16.8) -1.76574087E+00 -2.69690040E+00 -2.69690040E+00 -1.30289445E+00 -1.30289445E+00 -2.46001050E+00 1.18098726E+01 -2.06094213E+00 2.59303329E+00 -9.95666472E+00 -8.08341228E+00 2.47276611E+00 2.53107747E+00 2.53107747E+00 2.84085657E+00 2.84085657E+00 8.61914790E-01 8.61914790E-01 8.61914790E-01 1.06236009E+00 1.06236009E+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 1.20100000E+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 1 1 1 2 2 3 4 5 5 5 5 5 6 6 6 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 9 8 9 8 8 8 7 7 1 5 2 1 1 1 1 4 3 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %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 6.48000000E+02 4.11300000E+02 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.21400000E+00 1.34300000E+00 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.87000000E+01 6.88000000E+01 6.36000000E+01 6.78000000E+01 4.64000000E+01 4.64000000E+01 7.62000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.15443535E+00 2.01655428E+00 2.00957296E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.13680752E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 2.70000000E+00 8.00000000E-01 3.83000000E-01 3.83333333E-01 1.40000000E+00 2.50000000E-01 1.55555556E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+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 0.00000000E+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 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 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.33379252E+04 6.55825601E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 4.33325458E+03 4.98586848E+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 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.04986921E+02 2.00642027E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.63092814E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 33 2 3 36 2 6 39 2 9 42 2 12 45 2 21 48 7 21 51 7 21 54 7 24 57 9 24 60 9 %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 18 3 18 27 4 18 30 5 21 24 6 24 30 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 36 2 0 6 39 2 3 0 33 2 3 9 42 2 6 0 33 2 6 12 45 2 9 3 36 2 12 6 39 2 15 9 42 2 15 12 45 2 21 24 57 8 21 24 60 8 24 21 48 9 24 21 51 9 24 21 54 9 30 24 57 11 30 24 60 11 48 21 51 12 48 21 54 12 51 21 54 12 57 24 60 13 %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 18 3 12 15 18 3 15 18 27 4 15 18 30 5 18 30 24 6 21 24 30 7 27 18 30 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 9 42 1 0 6 12 45 1 3 0 6 39 1 6 0 3 36 1 33 0 3 9 1 9 15 12 45 1 33 0 6 12 1 12 15 9 42 1 15 9 3 36 1 15 12 6 39 1 18 15 9 42 1 18 15 12 45 1 18 30 24 57 5 18 30 24 60 5 30 24 21 48 7 30 24 21 51 7 30 24 21 54 7 33 0 3 36 1 33 0 6 39 1 36 3 9 42 1 39 6 12 45 1 48 21 24 57 8 48 21 24 60 8 51 21 24 57 8 51 21 24 60 8 54 21 24 57 8 54 21 24 60 8 33 0 -6 -3 9 0 9 -3 -36 9 0 12 -6 -39 9 3 15 -9 -42 9 6 15 -12 -45 9 %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 18 1 6 0 3 9 1 6 12 -15 9 1 6 12 15 18 1 9 15 18 27 1 9 15 18 30 1 12 15 18 27 1 12 15 18 30 1 15 18 30 24 2 18 30 24 21 3 18 30 -24 21 4 24 30 18 27 6 24 30 -18 27 2 18 9 -15 -12 9 15 30 -18 -27 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 12 13 14 15 16 3 4 5 6 7 12 13 14 15 4 5 6 7 12 13 14 16 5 6 7 10 11 12 13 15 16 6 7 10 11 12 14 15 16 7 9 10 11 13 14 15 16 8 9 10 11 15 16 20 21 9 11 17 18 19 20 21 10 11 17 18 19 20 21 11 17 18 19 20 21 13 14 15 16 0 0 18 19 20 21 19 20 21 20 21 21 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 ha ha ha ha ha hc hc hc 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 %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 %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 %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 1.30000000E+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