%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:30 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 6 14 11 32 12 42 17 0 0 121 1 11 12 17 7 12 12 6 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 O2 O3 O4 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 %FLAG CHARGE %FORMAT(5E16.8) 1.15274270E+01 1.15274270E+01 -2.03907537E+00 -2.03907537E+00 -2.28325419E+00 -2.28325419E+00 2.56934430E+00 2.56934430E+00 -9.86919768E+00 -9.86919768E+00 -8.08887897E+00 -8.08887897E+00 8.74670400E-01 8.74670400E-01 8.74670400E-01 8.74670400E-01 8.74670400E-01 8.74670400E-01 1.72565181E+00 1.72565181E+00 1.72565181E+00 1.72565181E+00 1.05507117E+00 1.05507117E+00 1.05507117E+00 1.05507117E+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 1.60000000E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 12 7 7 10 9 7 7 3 3 7 7 4 3 2 4 3 2 3 2 1 1 1 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) 3.28300000E+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) 1.50800000E+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) 6.38000000E+01 4.72000000E+01 6.36000000E+01 6.78000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+01 4.64000000E+01 7.62000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 2.00957296E+00 1.89228679E+00 1.92108473E+00 2.14867576E+00 1.95407147E+00 1.92073567E+00 2.13680752E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 8.00000000E-01 3.83000000E-01 3.83333333E-01 2.70000000E+00 0.00000000E+00 1.40000000E+00 8.00000000E-01 8.00000000E-02 2.50000000E-01 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.33379252E+04 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 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 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.04986921E+02 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 36 5 6 39 5 6 42 5 9 45 5 9 48 5 9 51 5 12 54 5 12 57 5 15 60 5 15 63 5 18 66 7 18 69 7 21 72 7 21 75 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 24 2 0 30 3 3 15 1 3 27 2 3 33 3 6 18 4 9 21 4 12 15 4 18 30 6 21 33 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 54 2 0 12 57 2 3 15 60 2 3 15 63 2 6 18 66 5 6 18 69 5 9 21 72 5 9 21 75 5 12 15 60 8 12 15 63 8 15 12 54 8 15 12 57 8 18 6 36 8 18 6 39 8 18 6 42 8 21 9 45 8 21 9 48 8 21 9 51 8 30 18 66 10 30 18 69 10 33 21 72 10 33 21 75 10 36 6 39 11 36 6 42 11 39 6 42 11 45 9 48 11 45 9 51 11 48 9 51 11 54 12 57 11 60 15 63 11 66 18 69 12 72 21 75 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 1 0 30 18 3 3 15 12 1 3 33 21 3 6 18 30 4 9 21 33 4 12 0 24 6 12 0 30 7 15 3 27 6 15 3 33 7 24 0 30 9 27 3 33 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 15 60 1 0 12 15 63 1 0 30 18 66 4 0 30 18 69 4 3 15 12 54 1 3 15 12 57 1 3 33 21 72 4 3 33 21 75 4 24 0 12 54 8 24 0 -12 54 9 24 0 12 57 8 24 0 -12 57 9 27 3 15 60 8 27 3 -15 60 9 27 3 15 63 8 27 3 -15 63 9 30 0 12 54 6 30 0 12 57 6 30 18 6 36 10 30 18 6 39 10 30 18 6 42 10 33 3 15 60 6 33 3 15 63 6 33 21 9 45 10 33 21 9 48 10 33 21 9 51 10 36 6 18 66 1 36 6 18 69 1 39 6 18 66 1 39 6 18 69 1 42 6 18 66 1 42 6 18 69 1 45 9 21 72 1 45 9 21 75 1 48 9 21 72 1 48 9 21 75 1 51 9 21 72 1 51 9 21 75 1 54 12 15 60 11 54 12 15 63 11 57 12 15 60 11 57 12 15 63 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 15 3 1 0 30 18 6 2 0 30 -18 6 3 3 33 21 9 2 3 33 -21 9 3 12 0 30 18 5 12 15 3 27 6 12 15 3 33 6 15 3 33 21 5 24 0 12 15 6 30 0 12 15 6 24 0 30 18 7 24 0 -30 18 5 21 33 3 27 7 21 33 -3 27 5 24 0 -30 -12 12 15 33 -3 -27 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 6 7 9 11 19 20 21 22 23 24 4 5 6 8 10 12 19 20 21 22 25 26 7 11 13 14 15 23 24 8 12 16 17 18 25 26 6 7 9 10 11 12 19 20 21 22 8 9 10 11 12 19 20 21 22 9 11 13 14 15 23 24 10 12 16 17 18 25 26 11 19 20 12 21 22 13 14 15 19 20 23 24 16 17 18 21 22 25 26 14 15 23 24 15 23 24 23 24 17 18 25 26 18 25 26 25 26 20 21 22 21 22 22 0 24 0 26 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 c c3 c3 c3 c3 c3 c3 o o os os hc hc hc hc hc hc hc hc hc hc 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 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 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 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 1.50000000E+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 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 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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01