%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:01:26 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 6 16 9 37 9 50 15 0 0 129 1 9 9 15 7 13 16 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) 1.14982713E+01 -1.64182923E+00 -1.94614164E+00 -2.29418757E+00 -1.40311710E+00 -1.37760588E+00 -1.44685062E+00 2.49827733E+00 -9.87648660E+00 -8.05790106E+00 6.03158130E-01 6.03158130E-01 6.03158130E-01 8.52803640E-01 8.52803640E-01 8.52803640E-01 1.38307257E+00 1.38307257E+00 6.88802940E-01 6.88802940E-01 9.67604130E-01 9.67604130E-01 8.01781200E-01 8.01781200E-01 1.00040427E+00 1.00040427E+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 5 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 10 7 12 11 11 11 7 3 7 4 3 2 4 3 2 3 2 3 2 3 2 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 6.32000000E+01 4.64000000E+01 6.78000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+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 1.89228679E+00 1.92108473E+00 2.14867576E+00 1.95407147E+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 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-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 1.00000000E+00 2.00000000E+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 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) 3 30 5 3 33 5 3 36 5 6 39 5 6 42 5 6 45 5 9 48 5 9 51 5 12 54 5 12 57 5 15 60 5 15 63 5 18 66 5 18 69 5 21 72 7 21 75 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 24 2 0 27 3 3 12 4 6 21 4 9 15 4 12 18 4 15 18 4 21 27 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 48 2 0 9 51 2 3 12 54 5 3 12 57 5 6 21 72 7 6 21 75 7 9 15 60 5 9 15 63 5 12 3 30 5 12 3 33 5 12 3 36 5 12 18 66 5 12 18 69 5 15 9 48 5 15 9 51 5 15 18 66 5 15 18 69 5 18 12 54 5 18 12 57 5 18 15 60 5 18 15 63 5 21 6 39 5 21 6 42 5 21 6 45 5 27 21 72 11 27 21 75 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 54 12 57 12 60 15 63 12 66 18 69 12 72 21 75 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 1 0 27 21 3 3 12 18 4 6 21 27 6 9 0 24 8 9 0 27 9 9 15 18 4 12 18 15 4 24 0 27 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 15 60 1 0 9 15 63 1 0 27 21 72 4 0 27 21 75 4 3 12 18 66 8 3 12 18 69 8 9 15 18 66 8 9 15 18 69 8 12 18 15 60 8 12 18 15 63 8 15 18 12 54 8 15 18 12 57 8 18 12 3 30 8 18 12 3 33 8 18 12 3 36 8 18 15 9 48 8 18 15 9 51 8 24 0 9 48 12 24 0 -9 48 13 24 0 9 51 12 24 0 -9 51 13 27 0 9 48 10 27 0 9 51 10 27 21 6 39 14 27 21 6 42 14 27 21 6 45 14 30 3 12 54 15 30 3 12 57 15 33 3 12 54 15 33 3 12 57 15 36 3 12 54 15 36 3 12 57 15 39 6 21 72 1 39 6 21 75 1 42 6 21 72 1 42 6 21 75 1 45 6 21 72 1 45 6 21 75 1 48 9 15 60 15 48 9 15 63 15 51 9 15 60 15 51 9 15 63 15 54 12 18 66 15 54 12 18 69 15 57 12 18 66 15 57 12 18 69 15 60 15 18 66 15 60 15 18 69 15 63 15 18 66 15 63 15 18 69 15 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 18 1 0 27 21 6 2 0 27 -21 6 3 3 12 18 15 5 3 12 -18 15 6 3 12 -18 15 7 9 0 27 21 9 9 15 18 12 5 9 15 -18 12 6 9 15 -18 12 7 24 0 9 15 10 27 0 9 15 10 24 0 27 21 11 24 0 -27 21 9 24 0 -27 -9 16 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 6 7 8 9 10 17 18 21 22 25 26 5 6 7 11 12 13 19 20 23 24 8 10 14 15 16 25 26 5 6 7 8 9 10 17 18 21 22 23 24 6 7 11 12 13 19 20 21 22 23 24 7 9 10 17 18 19 20 21 22 23 24 11 12 13 17 18 19 20 21 22 23 24 9 10 14 15 16 25 26 10 17 18 14 15 16 17 18 25 26 12 13 19 20 13 19 20 19 20 15 16 25 26 16 25 26 25 26 18 21 22 21 22 20 23 24 23 24 22 23 24 23 24 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 c3 c3 c3 c3 c3 c3 c3 o os hc hc hc hc hc hc hc hc hc hc hc 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 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