%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:53:12 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 19 6 12 6 27 5 33 7 0 0 89 1 6 5 7 6 11 10 6 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.62360693E+00 -1.45778400E+00 2.45272158E+00 2.36343231E+00 1.91880819E+00 -1.09862247E+01 -7.90483374E+00 6.46891650E-01 6.46891650E-01 6.46891650E-01 9.03826080E-01 9.03826080E-01 4.73779800E-01 4.73779800E-01 8.12714580E-01 8.12714580E-01 7.25247540E-01 7.25247540E-01 7.46203185E+00 %FLAG MASS %FORMAT(5E16.8) 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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 4 4 4 4 4 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 10 12 8 9 6 8 4 3 2 3 2 1 1 4 3 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) 3.03100000E+02 3.37300000E+02 3.01500000E+02 3.35900000E+02 3.14100000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.43900000E+00 1.09300000E+00 1.42600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32000000E+01 4.64000000E+01 6.78000000E+01 4.64000000E+01 6.21000000E+01 4.71000000E+01 6.77000000E+01 5.10000000E+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 1.88774893E+00 1.90991462E+00 1.91776860E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 1.00000000E-01 3.83000000E-01 1.60000000E-01 3.83333333E-01 2.50000000E-01 1.17500000E+00 1.44000000E-01 1.50000000E-01 1.66666667E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 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 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) 1.04308023E+06 7.91544157E+05 5.81803229E+05 6.28541240E+05 4.58874091E+05 3.61397723E+05 9.71708117E+04 6.82786631E+04 5.33379252E+04 7.51607703E+03 6.78771368E+04 4.66922514E+04 3.63097246E+04 4.98586848E+03 3.25969625E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 6.93079947E+02 6.99746810E+02 5.85549272E+02 5.89183300E+02 4.95732238E+02 1.26919150E+02 1.25287818E+02 1.04986921E+02 2.17257828E+01 1.06076943E+02 1.03606917E+02 8.66220817E+01 1.76949863E+01 1.43076527E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 21 2 0 24 2 0 27 2 3 30 2 3 33 2 6 36 4 6 39 4 9 42 4 9 45 4 12 48 4 12 51 4 15 54 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 18 3 9 12 1 9 15 5 12 18 3 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 30 2 0 3 33 2 3 0 21 2 3 0 24 2 3 0 27 2 3 6 36 4 3 6 39 4 6 3 30 2 6 3 33 2 9 12 48 4 9 12 51 4 9 15 54 6 12 9 42 4 12 9 45 4 15 9 42 8 15 9 45 8 18 6 36 9 18 6 39 9 18 12 48 9 18 12 51 9 21 0 24 10 21 0 27 10 24 0 27 10 30 3 33 10 36 6 39 11 42 9 45 11 48 12 51 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 18 3 6 18 12 5 9 12 18 3 12 9 15 7 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 36 1 0 3 6 39 1 21 0 3 6 4 24 0 3 6 4 27 0 3 6 4 6 18 12 48 5 6 18 12 51 5 12 9 15 54 6 12 9 -15 54 4 12 18 6 36 5 12 18 6 39 5 15 9 12 48 6 15 9 12 51 6 18 6 3 30 6 18 6 3 33 6 18 12 9 42 6 18 12 9 45 6 21 0 3 30 9 21 0 3 33 9 24 0 3 30 9 24 0 3 33 9 27 0 3 30 9 27 0 3 33 9 30 3 6 36 1 30 3 6 39 1 33 3 6 36 1 33 3 6 39 1 42 9 12 48 1 42 9 12 51 1 42 9 15 54 10 45 9 12 48 1 45 9 12 51 1 45 9 15 54 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 18 1 3 6 18 12 2 3 6 -18 12 3 6 18 12 9 2 6 18 -12 9 3 15 9 12 18 7 15 9 -12 18 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 7 8 9 10 11 12 13 14 3 5 7 8 9 10 11 12 13 14 4 5 7 8 9 10 11 12 13 14 17 18 5 6 7 15 16 17 18 19 6 7 13 14 15 16 17 18 19 7 15 16 17 18 19 11 12 13 14 15 16 17 18 9 10 11 12 10 11 12 11 12 12 13 14 13 14 14 0 16 17 18 19 17 18 19 18 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) c3 c3 c3 c3 c3 oh os hc hc hc hc hc h1 h1 h1 h1 h1 h1 ho %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 %FLAG JOIN_ARRAY %FORMAT(10I8) 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 %FLAG RADII %FORMAT(5E16.8) 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 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 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