%VERSION VERSION_STAMP = V0001.000 DATE = 09/27/12 14:30:21 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 33 8 18 10 32 12 24 0 0 0 101 5 10 12 0 6 7 2 8 0 0 0 0 0 0 0 0 0 8 0 0 %FLAG ATOM_NAME %FORMAT(20a4) O1 S1 O3 H1 O4 O2 O1 S1 O3 H1 O4 O2 N1 H1 H2 H3 H4 N1 H1 H2 H3 C1 H4 H5 H6 N1 H1 H2 H3 C1 H4 H5 H6 %FLAG CHARGE %FORMAT(5E16.8) -1.21301478E+01 2.33218107E+01 -1.14102394E+01 6.25655382E+00 -1.21301478E+01 -1.21301478E+01 -1.21301478E+01 2.33218107E+01 -1.14102394E+01 6.25655382E+00 -1.21301478E+01 -1.21301478E+01 -1.42312519E+01 8.11338796E+00 8.11338796E+00 8.11338796E+00 8.11338796E+00 -5.22857921E+00 5.92226572E+00 5.92226572E+00 5.92226572E+00 -1.55306841E+00 2.41237741E+00 2.41237741E+00 2.41237741E+00 -5.22857921E+00 5.92226572E+00 5.92226572E+00 5.92226572E+00 -1.55306841E+00 2.41237741E+00 2.41237741E+00 2.41237741E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 8 16 8 1 8 8 8 16 8 1 8 8 7 1 1 1 1 7 1 1 1 6 1 1 1 7 1 1 1 6 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.60000000E+01 3.20600000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.60000000E+01 3.20600000E+01 1.60000000E+01 1.00800000E+00 1.60000000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 1 1 1 2 3 4 1 1 5 6 6 6 6 5 6 6 6 7 8 8 8 5 6 6 6 7 8 8 8 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 5 4 3 2 1 1 5 4 3 2 1 1 4 3 2 1 1 7 6 5 4 3 2 1 1 7 6 5 4 3 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) HSO HSO MEA AMI AMI %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 13 18 26 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.69600000E+02 3.44100000E+02 5.41100000E+02 3.69000000E+02 3.38700000E+02 2.93600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 9.74000000E-01 1.58800000E+00 1.43600000E+00 1.03300000E+00 1.09100000E+00 1.49900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 4.66600000E+01 4.63800000E+01 5.75400000E+01 4.05200000E+01 3.90400000E+01 4.61900000E+01 4.90200000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.08968361E+00 1.88862159E+00 1.90590036E+00 1.88687626E+00 1.93277844E+00 1.92178286E+00 1.88338560E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 9.50000000E+00 1.55555556E-01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 3.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 3.79876399E+05 1.32911052E+06 4.19430400E+06 4.71003287E+05 1.61587928E+06 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.06829342E+05 2.01562190E+06 7.44975864E+05 0.00000000E+00 9.44293233E+05 1.02595236E+03 5.97860700E+03 1.40467023E+03 0.00000000E+00 2.12601181E+03 1.39982777E-01 6.47841731E+05 2.09861767E+06 7.91544157E+05 0.00000000E+00 9.95480466E+05 2.56678134E+03 1.04308023E+06 1.12780457E+04 4.93469320E+04 1.45985502E+04 0.00000000E+00 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.64885984E+02 1.10369829E+03 2.04800000E+03 6.29300710E+02 1.21753341E+03 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.77220874E+02 1.28923404E+03 7.50714425E+02 0.00000000E+00 8.01323529E+02 1.53505284E+01 3.87070358E+01 1.79702257E+01 0.00000000E+00 2.09604198E+01 9.37598976E-02 6.26720080E+02 1.17824605E+03 6.93079947E+02 0.00000000E+00 7.36907417E+02 2.06278363E+01 6.75612247E+02 5.08951803E+01 1.11203892E+02 5.79323581E+01 0.00000000E+00 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 6 9 1 24 27 1 36 39 4 36 42 4 36 45 4 36 48 4 63 66 5 63 69 5 63 72 5 51 54 4 51 57 4 51 60 4 87 90 5 87 93 5 87 96 5 75 78 4 75 81 4 75 84 4 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 3 6 2 3 12 3 3 15 3 0 3 3 21 24 2 21 30 3 21 33 3 18 21 3 51 63 6 75 87 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 3 6 9 3 21 24 27 3 45 36 48 4 42 36 45 4 42 36 48 4 39 36 42 4 39 36 45 4 39 36 48 4 69 63 72 5 66 63 69 5 66 63 72 5 60 51 63 6 57 51 60 4 57 51 63 6 54 51 57 4 54 51 60 4 54 51 63 6 51 63 66 7 51 63 69 7 51 63 72 7 93 87 96 5 90 87 93 5 90 87 96 5 84 75 87 6 81 75 84 4 81 75 87 6 78 75 81 4 78 75 84 4 78 75 87 6 75 87 90 7 75 87 93 7 75 87 96 7 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 12 3 15 1 6 3 12 2 6 3 15 2 0 3 6 2 0 3 12 1 0 3 15 1 30 21 33 1 24 21 30 2 24 21 33 2 18 21 24 2 18 21 30 1 18 21 33 1 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 9 6 3 12 1 9 6 3 15 1 0 3 6 9 1 27 24 21 30 1 27 24 21 33 1 18 21 24 27 1 60 51 63 66 2 60 51 63 69 2 60 51 63 72 2 57 51 63 66 2 57 51 63 69 2 57 51 63 72 2 54 51 63 66 2 54 51 63 69 2 54 51 63 72 2 84 75 87 90 2 84 75 87 93 2 84 75 87 96 2 81 75 87 90 2 81 75 87 93 2 81 75 87 96 2 78 75 87 90 2 78 75 87 93 2 78 75 87 96 2 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 3 4 5 6 4 5 6 5 6 6 0 8 9 10 11 12 9 10 11 12 10 11 12 11 12 12 0 14 15 16 17 15 16 17 16 17 17 0 19 20 21 22 23 24 25 20 21 22 23 24 25 21 22 23 24 25 22 23 24 25 23 24 25 24 25 25 0 27 28 29 30 31 32 33 28 29 30 31 32 33 29 30 31 32 33 30 31 32 33 31 32 33 32 33 33 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 oh ho o o o s6 oh ho o o n4 hn hn hn hn n4 hn hn hn c3 hx hx hx n4 hn hn hn c3 hx hx hx %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M S E E M M M S E E M M E E E E M E E E M E E E M E E E M E E 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 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 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.80000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.80000000E+00 1.50000000E+00 8.00000000E-01 1.50000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 9.60000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0