%VERSION VERSION_STAMP = V0001.000 DATE = 06/21/05 16:34:29 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 19 8 4 15 7 22 13 22 0 0 81 1 15 22 22 9 11 4 8 0 0 0 0 0 0 0 0 0 19 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O3 S1 O2 O1 O4 C1 C6 H2 C5 N1 O6 O5 C4 H4 C3 H3 C2 O7 H1 %FLAG CHARGE %FORMAT(5E16.8) -1.43048699E+01 3.20812703E+01 -1.49679794E+01 -1.51068334E+01 -9.99620711E+00 3.83160302E+00 -4.57416175E+00 1.89876366E+00 -4.11113310E+00 3.44711249E+00 -1.00321050E+01 -9.74182380E+00 -5.20173776E+00 1.35027243E+00 -1.18809396E+00 6.13727064E-01 -5.21977783E+00 -1.02861239E+01 6.84083364E+00 %FLAG MASS %FORMAT(5E16.8) 1.60000000E+01 3.20600000E+01 1.60000000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.40100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 4 5 4 6 1 1 4 5 4 5 4 7 8 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 6 3 2 7 10 10 4 8 5 2 1 5 3 4 2 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %FLAG RESIDUE_LABEL %FORMAT(20a4) lig %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.69600000E+02 3.86100000E+02 3.44300000E+02 4.78400000E+02 7.61200000E+02 3.22600000E+02 3.72400000E+02 5.41100000E+02 3.55000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.74000000E-01 1.36200000E+00 1.08700000E+00 1.38700000E+00 1.21900000E+00 1.46800000E+00 1.37300000E+00 1.43600000E+00 1.57700000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.89000000E+01 4.85000000E+01 6.98000000E+01 6.72000000E+01 7.64000000E+01 6.69000000E+01 6.87000000E+01 6.98000000E+01 7.46000000E+01 7.46000000E+01 7.45440000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.91061275E+00 2.09457053E+00 2.09334880E+00 2.09387240E+00 2.22616842E+00 2.08636748E+00 2.06123473E+00 2.08043336E+00 1.88216387E+00 2.09125441E+00 2.07720450E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 6.00000000E-01 1.20000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+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) 3.79876399E+05 1.32911052E+06 4.19430400E+06 3.70622491E+05 1.28707992E+06 3.61397723E+05 5.74393458E+05 1.86068943E+06 5.57281136E+05 8.19971662E+05 4.77908183E+04 1.79647996E+05 4.68711055E+04 7.62451550E+04 5.71629601E+03 6.06829342E+05 2.01562190E+06 5.89818288E+05 8.82619071E+05 7.91627154E+04 9.44293233E+05 4.71003287E+05 1.61587928E+06 4.58874091E+05 7.01803794E+05 6.00750218E+04 7.44975864E+05 5.81803229E+05 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_BCOEF %FORMAT(5E16.8) 5.64885984E+02 1.10369829E+03 2.04800000E+03 5.29252520E+02 1.03022002E+03 4.95732238E+02 5.55666448E+02 1.04466382E+03 5.19163331E+02 5.31102864E+02 1.03580945E+02 2.09772716E+02 9.73010751E+01 1.04660679E+02 1.85196588E+01 6.77220874E+02 1.28923404E+03 6.33305958E+02 6.53361429E+02 1.26451907E+02 8.01323529E+02 6.29300710E+02 1.21753341E+03 5.89183300E+02 6.14502845E+02 1.16187983E+02 7.50714425E+02 6.99746810E+02 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 51 54 1 42 45 3 36 39 3 18 21 3 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 48 51 2 42 48 4 36 42 4 27 30 5 27 33 5 24 27 6 24 36 4 18 24 4 15 18 4 15 48 4 12 15 7 3 6 8 3 9 8 3 12 9 0 3 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 48 51 54 1 45 42 48 2 39 36 42 2 36 42 45 2 24 36 39 2 21 18 24 2 15 18 21 2 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 42 48 51 3 36 42 48 4 30 27 33 5 27 24 36 6 24 27 30 7 24 27 33 7 24 36 42 4 18 15 48 4 18 24 27 6 18 24 36 4 15 18 24 4 15 48 42 4 15 48 51 3 12 15 18 8 12 15 48 8 9 3 12 9 6 3 9 10 6 3 12 9 3 12 15 11 0 3 6 10 0 3 9 10 0 3 12 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 45 42 48 51 1 42 48 51 54 2 39 36 42 45 1 39 36 42 48 1 27 24 36 39 1 24 36 42 45 1 21 18 15 48 1 21 18 24 27 1 21 18 24 36 1 18 24 36 39 1 15 48 42 45 1 15 48 51 54 2 12 15 18 21 1 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 36 42 48 51 1 33 27 24 36 3 30 27 24 36 3 27 24 36 42 1 24 18 15 48 1 24 36 -42 48 1 18 15 48 42 1 18 15 48 51 1 18 24 27 30 3 18 24 27 33 3 18 24 -36 42 1 15 18 24 27 1 15 18 24 36 1 15 48 -42 36 1 12 15 18 24 1 12 15 48 42 1 12 15 48 51 1 9 3 12 15 4 6 3 12 15 4 3 12 15 18 2 3 12 15 48 2 0 3 12 15 4 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 7 17 4 5 6 5 6 6 7 8 9 15 17 18 7 8 9 10 13 15 16 17 18 19 8 9 10 11 12 13 14 15 17 18 9 10 13 17 10 11 12 13 14 15 16 17 11 12 13 14 15 12 13 13 14 15 16 17 18 15 16 17 16 17 18 19 17 18 18 19 19 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) o s6 o o os ca ca ha ca no o o ca ha ca ha ca oh ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M M B E B B E E B E S E M M E %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) 1.50000000E+00 1.80000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.55000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01