%VERSION VERSION_STAMP = V0001.000 DATE = 03/27/08 08:56:03 %FLAG TITLE %FORMAT(20a4) ***** %FLAG POINTERS %FORMAT(10I8) 26 7 13 13 26 17 33 24 0 0 121 1 13 17 24 9 13 7 8 0 0 0 0 0 0 0 0 0 26 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 N1 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 H13 %FLAG CHARGE %FORMAT(5E16.8) -1.14436044E+00 -1.14436044E+00 -3.40574787E+00 -3.40574787E+00 -3.05770194E+00 2.55658869E+00 1.23000525E+01 1.54160658E+00 1.54160658E+00 2.11196457E+00 -8.80319313E+00 -1.08568463E+01 -5.94046980E+00 2.64223350E+00 2.64223350E+00 2.69507817E+00 2.69507817E+00 7.56225450E-01 7.56225450E-01 7.56225450E-01 7.56225450E-01 7.56225450E-01 7.56225450E-01 8.32759110E-01 8.32759110E-01 8.32759110E-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 1.20100000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 1 1 2 2 2 3 4 5 6 6 6 6 7 7 7 7 7 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 12 11 9 8 10 9 12 9 8 4 7 1 5 1 1 1 1 2 1 1 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.78400000E+02 3.44300000E+02 3.49700000E+02 3.72400000E+02 4.78200000E+02 6.48000000E+02 3.30600000E+02 3.35900000E+02 3.01500000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.38700000E+00 1.08700000E+00 1.48700000E+00 1.37300000E+00 1.34500000E+00 1.21400000E+00 1.46000000E+00 1.09300000E+00 1.43900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.72000000E+01 4.85000000E+01 6.46000000E+01 6.98000000E+01 6.94000000E+01 6.87000000E+01 6.24000000E+01 6.39000000E+01 6.40000000E+01 7.58000000E+01 4.98000000E+01 5.08000000E+01 3.92000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09387240E+00 2.09457053E+00 2.09683946E+00 2.08043336E+00 1.95529320E+00 2.15443535E+00 2.05250808E+00 2.11795796E+00 1.96559065E+00 2.12982620E+00 1.90799476E+00 1.89926811E+00 1.91200902E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 9.00000000E-01 2.50000000E+00 3.83333333E-01 0.00000000E+00 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+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 0.00000000E+00 0.00000000E+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) 8.19971662E+05 9.24822270E+05 1.04308023E+06 8.82619071E+05 9.95480466E+05 9.44293233E+05 5.74393458E+05 6.47841731E+05 6.06829342E+05 3.79876399E+05 5.57281136E+05 6.28541240E+05 5.89818288E+05 3.70622491E+05 3.61397723E+05 7.62451550E+04 8.59947003E+04 7.91627154E+04 4.77908183E+04 4.68711055E+04 5.71629601E+03 6.01816484E+04 6.78771368E+04 6.20665997E+04 3.69471530E+04 3.63097246E+04 4.33325458E+03 3.25969625E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 5.31102864E+02 5.99015525E+02 6.75612247E+02 6.53361429E+02 7.36907417E+02 8.01323529E+02 5.55666448E+02 6.26720080E+02 6.77220874E+02 5.64885984E+02 5.19163331E+02 5.85549272E+02 6.33305958E+02 5.29252520E+02 4.95732238E+02 1.04660679E+02 1.18043746E+02 1.26451907E+02 1.03580945E+02 9.73010751E+01 1.85196588E+01 9.40505980E+01 1.06076943E+02 1.13252061E+02 9.21192136E+01 8.66220817E+01 1.63092814E+01 1.43076527E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 39 2 3 42 2 6 45 2 9 48 2 21 51 8 21 54 8 21 57 8 24 60 8 24 63 8 24 66 8 27 69 8 27 72 8 27 75 8 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 1 0 12 1 3 9 1 3 12 1 6 15 1 9 15 1 12 18 3 15 36 4 18 30 5 18 33 6 21 30 7 24 30 7 27 36 9 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 6 45 2 3 9 48 2 6 0 39 2 9 3 42 2 12 0 39 2 12 3 42 2 15 6 45 2 15 9 48 2 30 21 51 11 30 21 54 11 30 21 57 11 30 24 60 11 30 24 63 11 30 24 66 11 36 27 69 12 36 27 72 12 36 27 75 12 51 21 54 13 51 21 57 13 54 21 57 13 60 24 63 13 60 24 66 13 63 24 66 13 69 27 72 13 69 27 75 13 72 27 75 13 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 1 0 12 3 1 0 12 18 3 3 9 15 1 3 12 18 3 6 0 12 1 6 15 9 1 6 15 36 4 9 3 12 1 9 15 36 4 12 18 30 5 12 18 33 6 15 36 27 7 18 30 21 8 18 30 24 8 21 30 24 9 30 18 33 10 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 12 3 42 1 39 0 12 3 1 6 15 9 48 1 9 15 6 45 1 12 0 6 45 1 12 3 9 48 1 39 0 6 15 1 15 9 3 42 1 15 36 27 69 4 15 36 27 72 4 15 36 27 75 4 39 0 12 18 1 18 12 3 42 1 18 30 21 51 5 18 30 21 54 5 18 30 21 57 5 18 30 24 60 5 18 30 24 63 5 18 30 24 66 5 21 30 24 60 5 21 30 24 63 5 21 30 24 66 5 24 30 21 51 5 24 30 21 54 5 24 30 21 57 5 36 15 6 45 1 36 15 9 48 1 39 0 6 45 1 42 3 9 48 1 39 0 -12 -6 6 9 12 -3 -42 6 0 15 -6 -45 6 3 15 -9 -48 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 15 9 1 0 6 15 36 1 0 12 -3 9 1 0 12 18 30 1 0 12 18 33 1 3 9 15 6 1 3 9 15 36 1 6 0 -12 3 1 3 12 18 30 1 3 12 18 33 1 6 0 12 18 1 6 15 36 27 2 9 3 12 18 1 9 15 36 27 2 12 0 6 15 1 12 3 -9 15 1 12 18 30 21 3 12 18 30 24 3 21 30 18 33 3 24 30 18 33 3 18 0 -12 -3 6 6 9 -15 -36 6 12 30 -18 -33 7 18 21 -30 -24 6 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 11 12 13 14 15 16 3 4 5 6 7 11 12 13 14 15 17 4 5 6 7 10 13 14 16 17 5 6 7 10 13 15 16 17 6 7 8 9 11 12 14 15 16 17 10 13 14 15 16 17 24 25 26 8 9 11 12 14 15 18 19 20 21 22 23 9 11 12 18 19 20 21 22 23 11 12 18 19 20 21 22 23 13 24 25 26 12 18 19 20 21 22 23 0 16 17 24 25 26 16 17 0 0 19 20 20 0 22 23 23 0 25 26 26 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) ca ca ca ca ca ca c c3 c3 c3 n o os ha ha ha ha h1 h1 h1 h1 h1 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 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 %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 %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 1.70000000E+00 1.55000000E+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 %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 7.20000000E-01 7.90000000E-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