%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:03:10 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 14 7 8 5 17 5 21 6 0 0 60 1 5 5 6 7 10 9 7 0 0 0 0 0 0 0 0 0 14 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 %FLAG CHARGE %FORMAT(5E16.8) 1.14454266E+01 -2.12107572E+00 -2.12107572E+00 2.68778925E+00 -9.41728464E+00 -8.01416754E+00 9.85826430E-01 8.98359390E-01 8.98359390E-01 8.98359390E-01 8.98359390E-01 8.98359390E-01 8.98359390E-01 1.16622720E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 5 6 6 6 6 6 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 10 9 10 2 8 1 3 2 1 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) 6.48000000E+02 4.11300000E+02 3.57500000E+02 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.21400000E+00 1.34300000E+00 1.07800000E+00 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.36000000E+01 6.32000000E+01 6.78000000E+01 4.64000000E+01 4.64000000E+01 7.62000000E+01 5.54000000E+01 5.29000000E+01 5.08000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.00957296E+00 1.93085858E+00 1.89228679E+00 1.92108473E+00 1.92073567E+00 2.13680752E+00 2.09439600E+00 1.98234581E+00 1.89926811E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E-01 3.83000000E-01 3.83333333E-01 1.60000000E-01 1.40000000E+00 2.70000000E+00 2.50000000E-01 1.55555556E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 5.30987710E+04 5.98885646E+04 3.23283631E+04 3.17965283E+04 2.43828624E+03 8.61541883E+04 9.71708117E+04 5.44261042E+04 5.33379252E+04 4.33325458E+03 7.51607703E+03 6.01816484E+04 6.78771368E+04 3.69471530E+04 3.63097246E+04 2.82099197E+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 8.73413012E+01 9.85097219E+01 8.51921330E+01 8.01410250E+01 1.20953369E+01 1.12529845E+02 1.26919150E+02 1.11805549E+02 1.04986921E+02 1.63092814E+01 2.17257828E+01 9.40505980E+01 1.06076943E+02 9.21192136E+01 8.66220817E+01 1.31591746E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 3 21 5 3 24 5 3 27 5 6 30 5 6 33 5 6 36 5 9 39 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 15 2 3 9 4 6 9 4 9 15 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 9 39 4 6 9 39 4 9 3 21 5 9 3 24 5 9 3 27 5 9 6 30 5 9 6 33 5 9 6 36 5 12 0 18 7 15 0 18 8 15 9 39 9 21 3 24 10 21 3 27 10 24 3 27 10 30 6 33 10 30 6 36 10 33 6 36 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 9 1 3 9 6 2 3 9 15 3 6 9 15 3 12 0 15 6 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 15 9 39 3 3 9 6 30 4 3 9 6 33 4 3 9 6 36 4 6 9 3 21 4 6 9 3 24 4 6 9 3 27 4 18 0 15 9 6 15 9 3 21 7 15 9 3 24 7 15 9 3 27 7 15 9 6 30 7 15 9 6 33 7 15 9 6 36 7 21 3 9 39 8 24 3 9 39 8 27 3 9 39 8 30 6 9 39 8 33 6 9 39 8 36 6 9 39 8 12 0 -18 -15 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 15 9 3 1 0 15 -9 3 2 0 15 9 6 1 0 15 -9 6 2 12 0 15 9 5 12 0 -15 9 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 14 3 4 6 8 9 10 11 12 13 14 4 6 8 9 10 11 12 13 14 5 6 7 8 9 10 11 12 13 14 6 7 7 8 9 10 11 12 13 14 0 9 10 14 10 14 14 12 13 14 13 14 14 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 c3 o os h5 hc hc hc hc hc hc h1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) 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 %FLAG IROTAT %FORMAT(10I8) 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 %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