%VERSION VERSION_STAMP = V0001.000 DATE = 11/29/05 18:09:49 %FLAG TITLE %FORMAT(20a4) ABV %FLAG POINTERS %FORMAT(10I8) 21 7 10 11 21 13 31 16 0 0 95 1 11 13 16 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 H8 H9 H10 H11 H12 O13 H14 H15 C16 C17 O18 H19 H20 H21 %FLAG CHARGE %FORMAT(5E16.8) -1.84045230E+00 1.71289620E+00 -1.76756310E+00 -1.76756310E+00 -2.27778750E+00 -2.27778750E+00 -2.00445300E+00 2.27778750E+00 2.27778750E+00 2.33245440E+00 2.33245440E+00 2.31423210E+00 -6.19558200E+00 1.43956170E+00 1.43956170E+00 8.49159180E+00 -3.02490180E+00 -8.98359390E+00 1.73111850E+00 1.91334150E+00 1.91334150E+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 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 1 1 1 3 3 3 3 3 4 5 5 1 2 6 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 14 12 11 10 6 5 5 1 1 1 1 1 8 2 1 5 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) ABV %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.23500000E+02 4.78400000E+02 3.01500000E+02 3.35900000E+02 3.44300000E+02 4.11300000E+02 3.28300000E+02 6.48000000E+02 3.37300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.51300000E+00 1.38700000E+00 1.43900000E+00 1.09300000E+00 1.08700000E+00 1.34300000E+00 1.50800000E+00 1.21400000E+00 1.09200000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.77000000E+01 4.68000000E+01 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.36000000E+01 5.08000000E+01 6.93000000E+01 7.62000000E+01 3.92000000E+01 4.72000000E+01 6.80000000E+01 3.94000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92876418E+00 1.93644364E+00 2.09387240E+00 2.09457053E+00 2.10539158E+00 2.00957296E+00 1.89926811E+00 1.95407147E+00 2.13680752E+00 1.91200902E+00 1.91427794E+00 2.14867576E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.83333333E-01 3.62500000E+00 2.70000000E+00 1.40000000E+00 0.00000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 7.62451550E+04 8.59947003E+04 5.71629601E+03 5.57281136E+05 6.28541240E+05 4.68711055E+04 3.61397723E+05 6.01816484E+04 6.78771368E+04 4.33325458E+03 3.63097246E+04 3.25969625E+03 5.74393458E+05 6.47841731E+05 4.77908183E+04 3.70622491E+05 3.69471530E+04 3.79876399E+05 8.61541883E+04 9.71708117E+04 6.55825601E+03 5.33379252E+04 4.98586848E+03 5.44261042E+04 7.51607703E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 1.04660679E+02 1.18043746E+02 1.85196588E+01 5.19163331E+02 5.85549272E+02 9.73010751E+01 4.95732238E+02 9.40505980E+01 1.06076943E+02 1.63092814E+01 8.66220817E+01 1.43076527E+01 5.55666448E+02 6.26720080E+02 1.03580945E+02 5.29252520E+02 9.21192136E+01 5.64885984E+02 1.12529845E+02 1.26919150E+02 2.00642027E+01 1.04986921E+02 1.76949863E+01 1.11805549E+02 2.17257828E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 39 4 3 42 4 6 21 5 9 24 5 12 27 5 15 30 5 18 33 5 48 54 9 48 57 9 48 60 9 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 6 2 0 9 2 3 36 3 6 12 2 9 15 2 12 18 2 15 18 2 36 45 6 45 48 7 45 51 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 39 2 0 3 42 2 0 6 21 4 0 9 24 4 6 12 27 4 9 15 30 4 12 6 21 4 12 18 33 4 15 9 24 4 15 18 33 4 18 12 27 4 18 15 30 4 36 3 39 7 36 3 42 7 39 3 42 10 45 48 54 11 45 48 57 11 45 48 60 11 54 48 57 13 54 48 60 13 57 48 60 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 36 1 0 6 12 3 0 9 15 3 3 0 6 5 3 0 9 5 3 36 45 6 6 0 9 3 6 12 18 3 9 15 18 3 12 18 15 3 36 45 48 8 36 45 51 9 48 45 51 12 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 27 2 0 9 15 30 2 3 0 6 21 2 3 0 9 24 2 6 0 3 39 5 6 0 3 42 5 6 0 9 24 2 6 12 18 33 2 9 0 3 39 5 9 0 3 42 5 9 0 6 21 2 9 15 18 33 2 12 18 15 30 2 15 18 12 27 2 18 12 6 21 2 18 15 9 24 2 21 6 12 27 2 24 9 15 30 2 27 12 18 33 2 30 15 18 33 2 36 45 48 54 6 36 45 48 57 6 36 45 48 60 6 39 3 36 45 1 42 3 36 45 1 51 45 48 54 7 51 45 -48 54 8 51 45 48 57 7 51 45 -48 57 8 51 45 48 60 7 51 45 -48 60 8 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 36 45 1 0 6 12 18 2 0 9 -15 18 2 3 0 6 12 2 3 0 9 15 2 3 36 45 48 3 3 36 45 51 4 3 36 -45 51 3 6 0 3 36 5 6 0 9 15 2 6 12 -18 15 2 9 0 3 36 5 9 0 6 12 2 9 15 -18 12 2 3 0 -9 -6 9 36 48 -45 -51 10 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 13 14 15 16 3 4 5 6 8 9 13 14 15 16 17 18 4 5 6 7 8 9 10 12 13 14 15 5 6 7 8 9 11 12 13 14 15 6 7 8 10 11 12 7 9 10 11 12 8 9 10 11 12 10 11 12 12 0 14 15 16 17 18 19 20 21 15 16 16 17 18 19 20 21 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 c3 ca ca ca ca ca ha ha ha ha ha os h1 h1 c c3 o 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 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 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+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 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01