%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 09:05:15 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 29 6 18 10 42 10 58 19 0 0 147 1 10 10 19 7 11 13 6 0 0 0 0 0 0 0 0 0 29 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 %FLAG CHARGE %FORMAT(5E16.8) 1.14581822E+01 -1.63271808E+00 2.31605433E+00 -2.30329872E+00 -1.42316163E+00 -1.35209466E+00 -1.39947264E+00 -1.45596177E+00 -1.38307257E+00 -9.79084179E+00 -8.07247890E+00 5.77646910E-01 5.77646910E-01 5.77646910E-01 9.02003850E-01 9.02003850E-01 9.02003850E-01 1.39400595E+00 1.39400595E+00 6.83336250E-01 6.83336250E-01 9.82181970E-01 9.82181970E-01 7.21603080E-01 7.21603080E-01 8.01781200E-01 8.01781200E-01 7.16136390E-01 7.16136390E-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 1.20100000E+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 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 2 2 2 2 2 2 2 2 3 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 13 10 6 11 12 13 13 11 10 3 5 4 3 2 2 1 1 3 2 3 2 3 2 3 2 3 2 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) 6.38000000E+01 4.72000000E+01 6.36000000E+01 6.32000000E+01 4.64000000E+01 6.80000000E+01 6.93000000E+01 7.62000000E+01 5.08000000E+01 3.94000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.92911325E+00 1.91427794E+00 2.00957296E+00 1.93085858E+00 1.92073567E+00 2.14867576E+00 1.95407147E+00 2.13680752E+00 1.89926811E+00 1.89106506E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 3.83333333E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 2.70000000E+00 1.40000000E+00 0.00000000E+00 8.00000000E-01 8.00000000E-02 1.50000000E-01 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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) 3 33 5 3 36 5 3 39 5 6 42 7 6 45 7 6 48 7 9 51 5 9 54 5 12 57 5 12 60 5 15 63 5 15 66 5 18 69 5 18 72 5 21 75 5 21 78 5 24 81 5 24 84 5 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 1 0 27 2 0 30 3 3 12 4 6 30 6 9 15 4 12 18 4 15 21 4 18 24 4 21 24 4 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 9 51 2 0 9 54 2 3 12 57 5 3 12 60 5 9 15 63 5 9 15 66 5 12 3 33 5 12 3 36 5 12 3 39 5 12 18 69 5 12 18 72 5 15 9 51 5 15 9 54 5 15 21 75 5 15 21 78 5 18 12 57 5 18 12 60 5 18 24 81 5 18 24 84 5 21 15 63 5 21 15 66 5 21 24 81 5 21 24 84 5 24 18 69 5 24 18 72 5 24 21 75 5 24 21 78 5 30 6 42 9 30 6 45 9 30 6 48 9 33 3 36 10 33 3 39 10 36 3 39 10 42 6 45 11 42 6 48 11 45 6 48 11 51 9 54 10 57 12 60 10 63 15 66 10 69 18 72 10 75 21 78 10 81 24 84 10 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 1 0 30 6 3 3 12 18 4 9 0 27 6 9 0 30 7 9 15 21 4 12 18 24 4 15 21 24 4 18 24 21 4 27 0 30 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 9 15 63 1 0 9 15 66 1 0 30 6 42 2 0 30 6 45 2 0 30 6 48 2 3 12 18 69 6 3 12 18 72 6 9 15 21 75 6 9 15 21 78 6 12 18 24 81 6 12 18 24 84 6 15 21 24 81 6 15 21 24 84 6 18 12 3 33 6 18 12 3 36 6 18 12 3 39 6 18 24 21 75 6 18 24 21 78 6 21 15 9 51 6 21 15 9 54 6 21 24 18 69 6 21 24 18 72 6 24 18 12 57 6 24 18 12 60 6 24 21 15 63 6 24 21 15 66 6 27 0 9 51 10 27 0 -9 51 11 27 0 9 54 10 27 0 -9 54 11 30 0 9 51 9 30 0 9 54 9 33 3 12 57 12 33 3 12 60 12 36 3 12 57 12 36 3 12 60 12 39 3 12 57 12 39 3 12 60 12 51 9 15 63 12 51 9 15 66 12 54 9 15 63 12 54 9 15 66 12 57 12 18 69 12 57 12 18 72 12 60 12 18 69 12 60 12 18 72 12 63 15 21 75 12 63 15 21 78 12 66 15 21 75 12 66 15 21 78 12 69 18 24 81 12 69 18 24 84 12 72 18 24 81 12 72 18 24 84 12 75 21 24 81 12 75 21 24 84 12 78 21 24 81 12 78 21 24 84 12 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 9 15 21 1 3 12 18 24 3 3 12 -18 24 4 3 12 -18 24 5 9 0 30 6 7 27 0 30 6 8 27 0 -30 6 7 9 15 21 24 3 9 15 -21 24 4 9 15 -21 24 5 12 18 24 21 3 12 18 -24 21 4 12 18 -24 21 5 27 0 9 15 9 30 0 9 15 9 15 21 24 18 3 15 21 -24 18 4 15 21 -24 18 5 27 0 -30 -9 13 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 3 4 6 8 10 11 15 16 17 18 19 22 23 5 7 9 12 13 14 20 21 24 25 4 10 11 15 16 17 6 8 9 10 11 18 19 22 23 26 27 7 8 9 12 13 14 20 21 24 25 28 29 7 8 9 10 11 18 19 22 23 26 27 28 29 8 9 12 13 14 20 21 24 25 26 27 28 29 9 18 19 22 23 24 25 26 27 28 29 20 21 22 23 24 25 26 27 28 29 11 18 19 15 16 17 18 19 13 14 20 21 14 20 21 20 21 16 17 17 0 19 22 23 22 23 21 24 25 24 25 23 26 27 26 27 25 28 29 28 29 27 28 29 28 29 29 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 c3 c3 c3 c3 c3 c3 c3 c3 o os hc hc hc h1 h1 h1 hc hc hc hc hc hc hc hc hc hc hc hc %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 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 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 %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 1.70000000E+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 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 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 8.50000000E-01