%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:04 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 27 4 18 8 42 7 54 12 0 0 137 1 8 7 12 4 8 10 4 0 0 0 0 0 0 0 0 0 27 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 O1 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) -1.63089585E+00 -1.63089585E+00 -1.40311710E+00 -1.40311710E+00 -1.43956170E+00 -1.43956170E+00 2.43267705E+00 2.43267705E+00 -7.76452203E+00 5.83113600E-01 5.83113600E-01 5.83113600E-01 5.83113600E-01 5.83113600E-01 5.83113600E-01 7.50758760E-01 7.50758760E-01 7.50758760E-01 7.50758760E-01 9.16581690E-01 9.16581690E-01 9.16581690E-01 9.16581690E-01 4.20935130E-01 4.20935130E-01 4.20935130E-01 4.20935130E-01 %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 1.00800000E+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 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 12 12 12 10 9 8 4 3 2 4 3 2 3 2 3 2 3 2 3 2 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 2 3 5 8 4 5 6 9 7 8 9 10 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.78000000E+01 4.64000000E+01 6.21000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.89228679E+00 1.92108473E+00 1.97937875E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 1.00000000E-01 3.83000000E-01 3.83333333E-01 2.50000000E-01 1.50000000E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 6.28541240E+05 3.61397723E+05 9.71708117E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.85549272E+02 4.95732238E+02 1.26919150E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 27 2 0 30 2 0 33 2 3 36 2 3 39 2 3 42 2 6 45 2 6 48 2 9 51 2 9 54 2 12 57 2 12 60 2 15 63 2 15 66 2 18 69 4 18 72 4 21 75 4 21 78 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 3 9 1 6 12 1 9 15 1 12 18 1 15 21 1 18 24 3 21 24 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 45 2 0 6 48 2 3 9 51 2 3 9 54 2 6 0 27 2 6 0 30 2 6 0 33 2 6 12 57 2 6 12 60 2 9 3 36 2 9 3 39 2 9 3 42 2 9 15 63 2 9 15 66 2 12 6 45 2 12 6 48 2 12 18 69 4 12 18 72 4 15 9 51 2 15 9 54 2 15 21 75 4 15 21 78 4 18 12 57 2 18 12 60 2 21 15 63 2 21 15 66 2 24 18 69 6 24 18 72 6 24 21 75 6 24 21 78 6 27 0 30 7 27 0 33 7 30 0 33 7 36 3 39 7 36 3 42 7 39 3 42 7 45 6 48 7 51 9 54 7 57 12 60 7 63 15 66 7 69 18 72 8 75 21 78 8 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 1 3 9 15 1 6 12 18 1 9 15 21 1 12 18 24 3 15 21 24 3 18 24 21 5 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 6 12 57 4 0 6 12 60 4 3 9 15 63 4 3 9 15 66 4 6 12 18 69 5 6 12 18 72 5 9 15 21 75 5 9 15 21 78 5 27 0 6 12 4 30 0 6 12 4 33 0 6 12 4 15 9 3 36 4 15 9 3 39 4 15 9 3 42 4 18 12 6 45 4 18 12 6 48 4 18 24 21 75 8 18 24 21 78 8 21 15 9 51 4 21 15 9 54 4 21 24 18 69 8 21 24 18 72 8 24 18 12 57 9 24 18 12 60 9 24 21 15 63 9 24 21 15 66 9 27 0 6 45 10 27 0 6 48 10 30 0 6 45 10 30 0 6 48 10 33 0 6 45 10 33 0 6 48 10 36 3 9 51 10 36 3 9 54 10 39 3 9 51 10 39 3 9 54 10 42 3 9 51 10 42 3 9 54 10 45 6 12 57 10 45 6 12 60 10 48 6 12 57 10 48 6 12 60 10 51 9 15 63 10 51 9 15 66 10 54 9 15 63 10 54 9 15 66 10 57 12 18 69 5 57 12 18 72 5 60 12 18 69 5 60 12 18 72 5 63 15 21 75 5 63 15 21 78 5 66 15 21 75 5 66 15 21 78 5 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 12 18 1 0 6 -12 18 2 0 6 -12 18 3 3 9 15 21 1 3 9 -15 21 2 3 9 -15 21 3 6 12 18 24 5 9 15 21 24 5 12 18 24 21 6 12 18 -24 21 7 15 21 24 18 6 15 21 -24 18 7 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 5 7 10 11 12 16 17 20 21 4 6 8 13 14 15 18 19 22 23 5 7 9 10 11 12 16 17 20 21 24 25 6 8 9 13 14 15 18 19 22 23 26 27 7 8 9 10 11 12 16 17 20 21 24 25 7 8 9 13 14 15 18 19 22 23 26 27 8 9 16 17 20 21 24 25 26 27 9 18 19 22 23 24 25 26 27 20 21 22 23 24 25 26 27 11 12 16 17 12 16 17 16 17 14 15 18 19 15 18 19 18 19 17 20 21 20 21 19 22 23 22 23 21 24 25 24 25 23 26 27 26 27 25 0 27 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 c3 c3 c3 os hc hc hc hc 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 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 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 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 1.30000000E+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 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 8.50000000E-01