%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:00:28 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 23 6 12 10 27 11 34 16 0 0 103 1 10 11 16 7 12 11 6 0 0 0 0 0 0 0 0 0 23 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 O1 O2 O3 O4 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) 1.16003162E+01 1.16003162E+01 -2.05911990E+00 -2.05911990E+00 -3.29641407E+00 2.59485552E+00 2.59485552E+00 -9.12390561E+00 -9.12390561E+00 -8.26199082E+00 -8.26199082E+00 8.83781550E-01 8.83781550E-01 8.83781550E-01 8.83781550E-01 8.83781550E-01 8.83781550E-01 2.09192004E+00 2.09192004E+00 1.07876016E+00 1.07876016E+00 1.07876016E+00 1.07876016E+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 1.60000000E+01 1.60000000E+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 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 7 7 8 7 7 3 3 7 7 4 3 2 4 3 2 1 1 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) 6.37000000E+01 4.72000000E+01 6.36000000E+01 6.78000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+01 4.64000000E+01 7.62000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.97135024E+00 1.91427794E+00 2.00957296E+00 1.89228679E+00 1.92108473E+00 2.14867576E+00 1.95407147E+00 1.92073567E+00 2.13680752E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 8.00000000E-01 3.83000000E-01 3.83333333E-01 2.70000000E+00 1.40000000E+00 8.00000000E-01 8.00000000E-02 2.50000000E-01 1.55555556E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+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) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+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) 6 33 5 6 36 5 6 39 5 9 42 5 9 45 5 9 48 5 12 51 5 12 54 5 15 57 7 15 60 7 18 63 7 18 66 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 1 0 21 2 0 27 3 3 12 1 3 24 2 3 30 3 6 15 4 9 18 4 15 27 6 18 30 6 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 12 51 2 0 12 54 2 3 12 51 2 3 12 54 2 6 15 57 5 6 15 60 5 9 18 63 5 9 18 66 5 15 6 33 8 15 6 36 8 15 6 39 8 18 9 42 8 18 9 45 8 18 9 48 8 27 15 57 10 27 15 60 10 30 18 63 10 30 18 66 10 33 6 36 11 33 6 39 11 36 6 39 11 42 9 45 11 42 9 48 11 45 9 48 11 51 12 54 11 57 15 60 12 63 18 66 12 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 1 0 27 15 3 3 30 18 3 6 15 27 4 9 18 30 4 12 0 21 6 12 0 27 7 12 3 24 6 12 3 30 7 21 0 27 9 24 3 30 9 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 27 15 57 4 0 27 15 60 4 3 30 18 63 4 3 30 18 66 4 21 0 12 51 7 21 0 -12 51 8 21 0 12 54 7 21 0 -12 54 8 24 3 12 51 7 24 3 -12 51 8 24 3 12 54 7 24 3 -12 54 8 27 0 12 51 1 27 0 12 54 1 27 15 6 33 9 27 15 6 36 9 27 15 6 39 9 30 3 12 51 1 30 3 12 54 1 30 18 9 42 9 30 18 9 45 9 30 18 9 48 9 33 6 15 57 10 33 6 15 60 10 36 6 15 57 10 36 6 15 60 10 39 6 15 57 10 39 6 15 60 10 42 9 18 63 10 42 9 18 66 10 45 9 18 63 10 45 9 18 66 10 48 9 18 63 10 48 9 18 66 10 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 12 3 24 1 0 12 3 30 1 0 27 15 6 2 0 27 -15 6 3 21 0 12 3 1 27 0 12 3 1 3 30 18 9 2 3 30 -18 9 3 12 0 27 15 5 12 3 30 18 5 21 0 27 15 6 21 0 -27 15 5 18 30 3 24 6 18 30 -3 24 5 21 0 -27 -12 11 12 30 -3 -24 11 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 5 6 8 9 10 11 18 19 20 21 4 5 7 8 9 10 11 18 19 22 23 6 10 12 13 14 20 21 7 11 15 16 17 22 23 6 7 8 9 10 11 18 19 8 10 12 13 14 20 21 9 11 15 16 17 22 23 10 18 19 11 18 19 12 13 14 18 19 20 21 15 16 17 18 19 22 23 13 14 20 21 14 20 21 20 21 16 17 22 23 17 22 23 22 23 19 0 21 0 23 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 c c3 c3 c3 c3 c3 o o os os 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 %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 %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 %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 1.50000000E+00 1.50000000E+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 %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 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