%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:02:59 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 6 16 9 35 11 48 12 0 0 129 1 9 11 12 7 13 13 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 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 %FLAG CHARGE %FORMAT(5E16.8) 1.15073824E+01 -1.61449578E+00 -1.61449578E+00 -1.58898456E+00 -1.58898456E+00 2.58392214E+00 -1.93520826E+00 -1.43591724E+00 -9.81817524E+00 -8.08887897E+00 8.45514720E-01 8.45514720E-01 8.45514720E-01 8.45514720E-01 8.45514720E-01 8.45514720E-01 6.66936180E-01 6.66936180E-01 6.66936180E-01 6.66936180E-01 6.66936180E-01 6.66936180E-01 1.00587096E+00 1.00587096E+00 1.41587271E+00 1.09151577E+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 1.00800000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 2 2 2 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 16 11 10 13 12 13 9 10 2 4 3 2 1 3 2 1 3 2 1 3 2 1 2 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 6.32000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+01 6.78000000E+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 1.93085858E+00 1.92073567E+00 2.14867576E+00 1.95407147E+00 1.89228679E+00 1.92108473E+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 0.00000000E+00 1.60000000E-01 2.70000000E+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 3.00000000E+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 0.00000000E+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) 3 30 5 3 33 5 3 36 5 6 39 5 6 42 5 6 45 5 9 48 5 9 51 5 9 54 5 12 57 5 12 60 5 12 63 5 15 66 7 15 69 7 18 72 5 21 75 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 1 0 24 2 0 27 3 3 18 4 6 18 4 9 21 4 12 21 4 15 21 4 15 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 18 72 2 3 18 72 5 6 18 72 5 9 21 75 5 12 21 75 5 15 21 75 5 18 3 30 5 18 3 33 5 18 3 36 5 18 6 39 5 18 6 42 5 18 6 45 5 21 9 48 5 21 9 51 5 21 9 54 5 21 12 57 5 21 12 60 5 21 12 63 5 21 15 66 9 21 15 69 9 27 15 66 11 27 15 69 11 30 3 33 12 30 3 36 12 33 3 36 12 39 6 42 12 39 6 45 12 42 6 45 12 48 9 51 12 48 9 54 12 51 9 54 12 57 12 60 12 57 12 63 12 60 12 63 12 66 15 69 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 18 3 1 0 18 6 1 0 27 15 3 3 18 6 4 9 21 12 4 9 21 15 4 12 21 15 4 18 0 24 6 18 0 27 7 21 15 27 8 24 0 27 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 18 3 30 1 0 18 3 33 1 0 18 3 36 1 0 18 6 39 1 0 18 6 42 1 0 18 6 45 1 0 27 15 66 4 0 27 15 69 4 3 18 6 39 6 3 18 6 42 6 3 18 6 45 6 6 18 3 30 6 6 18 3 33 6 6 18 3 36 6 9 21 12 57 6 9 21 12 60 6 9 21 12 63 6 9 21 15 66 1 9 21 15 69 1 12 21 9 48 6 12 21 9 51 6 12 21 9 54 6 12 21 15 66 1 12 21 15 69 1 15 21 9 48 6 15 21 9 51 6 15 21 9 54 6 15 21 12 57 6 15 21 12 60 6 15 21 12 63 6 24 0 18 72 9 24 0 -18 72 10 27 0 18 72 5 27 15 21 75 11 30 3 18 72 12 33 3 18 72 12 36 3 18 72 12 39 6 18 72 12 42 6 18 72 12 45 6 18 72 12 48 9 21 75 12 51 9 21 75 12 54 9 21 75 12 57 12 21 75 12 60 12 21 75 12 63 12 21 75 12 66 15 21 75 1 69 15 21 75 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 27 15 21 2 0 27 -15 21 3 24 0 18 3 5 27 0 18 3 5 24 0 18 6 5 27 0 18 6 5 9 21 15 27 1 12 21 15 27 1 18 0 27 15 7 24 0 27 15 8 24 0 -27 15 7 24 0 -27 -18 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 6 7 8 9 10 11 12 13 14 15 16 23 24 25 3 7 9 10 11 12 13 14 15 16 25 7 9 10 11 12 13 14 15 16 25 5 6 8 10 17 18 19 20 21 22 23 24 26 6 8 10 17 18 19 20 21 22 23 24 26 7 8 9 10 17 18 19 20 21 22 23 24 26 9 10 11 12 13 14 15 16 25 10 17 18 19 20 21 22 23 24 26 10 25 23 24 25 26 12 13 25 13 25 25 15 16 25 16 25 25 18 19 26 19 26 26 21 22 26 22 26 26 24 26 26 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) c c3 c3 c3 c3 c3 c3 c3 o os hc hc hc hc hc hc hc hc hc hc hc hc h1 h1 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 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 1.30000000E+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 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