%VERSION VERSION_STAMP = V0001.000 DATE = 07/24/09 17:33:15 %FLAG TITLE %FORMAT(20a4) SUS %FLAG POINTERS %FORMAT(10I8) 30 10 9 23 21 36 43 51 0 0 155 1 23 36 51 17 27 14 13 0 0 0 0 0 0 0 0 0 30 0 0 %FLAG ATOM_NAME %FORMAT(20a4) CL F1 F2 F3 O1 O2 N C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13 C14 H122H121H112H111H101HN H5 H3 H2 %FLAG CHARGE %FORMAT(5E16.8) -1.33205013E+00 -4.21664022E+00 -4.03441722E+00 -3.95059464E+00 -1.04523113E+01 -6.77687337E+00 -8.37314685E+00 1.54342881E+00 -3.04312410E+00 -1.26644985E+00 -4.64668650E-01 -7.32536460E-01 -2.98663497E+00 5.74913565E+00 -3.52237059E+00 2.25956520E-01 -1.50698421E+00 -1.97529732E+00 -1.96254171E+00 1.11137808E+01 1.50279308E+01 1.59445125E+00 1.41769494E+00 1.42498386E+00 1.59080679E+00 1.90058589E+00 6.26847120E+00 3.08685762E+00 2.85543441E+00 2.80076751E+00 %FLAG MASS %FORMAT(5E16.8) 3.54500000E+01 1.90000000E+01 1.90000000E+01 1.90000000E+01 1.60000000E+01 1.60000000E+01 1.40100000E+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 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 2 2 3 4 5 6 6 6 6 6 6 7 6 6 6 6 6 7 6 8 8 8 8 8 9 10 10 10 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 7 7 6 5 6 10 9 13 9 6 6 6 8 6 7 9 7 6 5 1 1 4 3 2 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 2 3 5 8 12 17 23 30 38 47 4 5 6 9 13 18 24 31 39 48 7 8 9 10 14 19 25 32 40 49 11 12 13 14 15 20 26 33 41 50 16 17 18 19 20 21 27 34 42 51 22 23 24 25 26 27 28 35 43 52 29 30 31 32 33 34 35 36 44 53 37 38 39 40 41 42 43 44 45 54 46 47 48 49 50 51 52 53 54 55 %FLAG RESIDUE_LABEL %FORMAT(20a4) SUS %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.22800000E+02 3.63800000E+02 6.48000000E+02 3.01500000E+02 4.11300000E+02 3.72300000E+02 4.78200000E+02 4.10200000E+02 4.78400000E+02 3.44300000E+02 3.23500000E+02 3.68300000E+02 3.03100000E+02 9.86200000E+02 3.99100000E+02 3.37300000E+02 3.45800000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.72900000E+00 1.34400000E+00 1.21400000E+00 1.43900000E+00 1.34300000E+00 1.42200000E+00 1.34500000E+00 1.00900000E+00 1.38700000E+00 1.08700000E+00 1.51300000E+00 1.47000000E+00 1.53500000E+00 1.18100000E+00 1.44400000E+00 1.49900000E+00 1.08600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.84000000E+01 7.13000000E+01 6.62000000E+01 7.62000000E+01 7.58000000E+01 6.77000000E+01 6.81000000E+01 6.78000000E+01 7.47000000E+01 6.80000000E+01 6.43000000E+01 4.76000000E+01 6.72000000E+01 4.85000000E+01 6.38000000E+01 6.47840000E+01 6.25000000E+01 6.36000000E+01 5.64000000E+01 6.42000000E+01 5.64000000E+01 6.42000000E+01 4.83000000E+01 8.53000000E+01 4.58000000E+01 4.92000000E+01 3.86000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.09265067E+00 1.87029563E+00 1.90956555E+00 2.13680752E+00 2.12982620E+00 1.92876418E+00 1.96925584E+00 1.89228679E+00 2.01149283E+00 2.09247614E+00 2.15914774E+00 1.99997365E+00 2.09387240E+00 2.09457053E+00 2.10539158E+00 1.93269118E+00 2.00032271E+00 2.00957296E+00 3.10651287E+00 1.94761375E+00 3.10651287E+00 1.94761375E+00 1.91549968E+00 1.11264788E+00 2.05809314E+00 2.06751792E+00 1.99787925E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 3.62500000E+00 1.55555556E-01 1.40000000E+00 2.70000000E+00 2.50000000E+00 2.00000000E+00 0.00000000E+00 0.00000000E+00 4.50000000E-01 3.83333333E-01 8.00000000E-01 3.83000000E-01 1.10000000E+00 1.05000000E+01 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 0.00000000E+00 3.14159400E+00 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 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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 3.24095688E+06 8.31554535E+05 2.06132451E+05 1.15256113E+06 2.80970524E+05 3.79876399E+05 1.11729277E+06 2.73550530E+05 3.70622491E+05 3.61397723E+05 1.76079018E+06 4.42327516E+05 6.06829342E+05 5.89818288E+05 9.44293233E+05 1.63123475E+06 4.15756030E+05 5.74393458E+05 5.57281136E+05 8.82619071E+05 8.19971662E+05 1.83982239E+06 4.68919175E+05 6.47841731E+05 6.28541240E+05 9.95480466E+05 9.24822270E+05 1.04308023E+06 1.74057868E+05 4.09569055E+04 5.44261042E+04 5.33379252E+04 8.96776989E+04 8.61541883E+04 9.71708117E+04 7.51607703E+03 4.83020816E+03 8.77867742E+02 1.02595236E+03 1.03954408E+03 2.12601181E+03 2.27577561E+03 2.56678134E+03 1.07193646E+02 1.39982777E-01 1.54217681E+05 3.60700839E+04 4.77908183E+04 4.68711055E+04 7.91627154E+04 7.62451550E+04 8.59947003E+04 6.55825601E+03 8.90987508E+01 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.85348706E+03 6.50308291E+02 2.24268406E+02 1.04286543E+03 3.56654459E+02 5.64885984E+02 9.73951183E+02 3.33805482E+02 5.29252520E+02 4.95732238E+02 1.22266505E+03 4.24469669E+02 6.77220874E+02 6.33305958E+02 8.01323529E+02 9.92485818E+02 3.47061425E+02 5.55666448E+02 5.19163331E+02 6.53361429E+02 5.31102864E+02 1.11939599E+03 3.91440521E+02 6.26720080E+02 5.85549272E+02 7.36907417E+02 5.99015525E+02 6.75612247E+02 2.11915736E+02 7.12034334E+01 1.11805549E+02 1.04986921E+02 1.36131731E+02 1.12529845E+02 1.26919150E+02 2.17257828E+01 3.53019992E+01 1.04244203E+01 1.53505284E+01 1.46567808E+01 2.09604198E+01 1.82891803E+01 2.06278363E+01 2.59456373E+00 9.37598976E-02 1.97211104E+02 6.60630842E+01 1.03580945E+02 9.73010751E+01 1.26451907E+02 1.04660679E+02 1.18043746E+02 2.00642027E+01 2.33864085E+00 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 18 78 8 24 87 10 27 84 10 33 81 10 48 75 17 51 69 17 51 72 17 54 63 17 54 66 17 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 30 1 3 57 2 6 57 2 9 57 2 12 60 3 15 39 4 15 60 5 18 21 6 18 60 7 21 24 9 21 36 9 24 27 9 27 30 9 30 33 9 33 36 9 36 39 11 39 42 12 39 57 13 42 45 14 45 48 15 48 51 16 48 54 16 51 54 16 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 21 18 78 12 21 24 87 14 24 27 84 14 27 24 87 14 30 27 84 14 30 33 81 14 36 33 81 14 45 48 75 23 48 51 69 25 48 51 72 25 48 54 63 25 48 54 66 25 51 48 75 25 51 54 63 25 51 54 66 25 54 48 75 25 54 51 69 25 54 51 72 25 60 18 78 26 63 54 66 27 69 51 72 27 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 30 27 1 0 30 33 1 3 57 6 2 3 57 9 2 3 57 39 3 6 57 9 2 6 57 39 3 9 57 39 3 12 60 15 4 12 60 18 5 15 39 36 6 15 39 42 7 15 39 57 8 15 60 18 9 18 21 24 10 18 21 36 10 21 18 60 11 21 24 27 13 21 36 33 13 21 36 39 15 24 21 36 13 24 27 30 13 27 30 33 13 30 33 36 13 33 36 39 15 36 39 42 16 36 39 57 17 39 15 60 18 39 42 45 19 42 39 57 20 42 45 48 21 45 48 51 22 45 48 54 22 48 51 54 24 48 54 51 24 51 48 54 24 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 30 27 84 1 0 30 33 81 1 12 60 18 78 6 12 60 -18 78 5 15 60 18 78 5 18 21 24 87 1 21 24 27 84 1 21 36 33 81 1 24 21 18 78 9 27 30 33 81 1 30 27 24 87 1 33 30 27 84 1 36 21 18 78 9 36 21 24 87 1 39 36 33 81 1 42 45 48 75 8 45 48 51 69 2 45 48 51 72 2 45 48 54 63 2 45 48 54 66 2 48 51 -54 63 2 48 51 -54 66 2 48 54 -51 69 2 48 54 -51 72 2 51 48 -54 63 2 51 48 -54 66 2 51 54 -48 75 2 54 48 -51 69 2 54 48 -51 72 2 54 51 -48 75 2 63 54 48 75 2 63 54 51 69 2 63 54 51 72 2 66 54 48 75 2 66 54 51 69 2 66 54 51 72 2 69 51 48 75 2 72 51 48 75 2 84 27 24 87 1 60 21 -18 -78 13 21 27 -24 -87 13 24 30 -27 -84 13 30 36 -33 -81 13 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 30 27 24 1 0 30 33 36 1 3 57 39 15 2 3 57 39 36 2 3 57 39 42 2 6 57 39 15 2 6 57 39 36 2 6 57 39 42 2 9 57 39 15 2 9 57 39 36 2 9 57 39 42 2 12 60 15 39 3 12 60 -15 39 4 12 60 18 21 5 15 39 36 21 7 15 39 36 33 7 15 39 42 45 8 15 60 -18 21 5 18 21 24 27 1 18 21 36 33 1 18 21 36 39 1 18 60 -15 39 4 21 24 27 30 1 21 36 -33 30 1 21 36 39 42 7 21 36 39 57 7 24 21 18 60 9 24 21 36 33 1 24 21 36 39 1 24 27 -30 33 1 27 24 21 36 1 27 30 -33 36 1 30 33 36 39 1 33 36 39 42 7 33 36 39 57 7 36 21 18 60 9 36 39 -15 60 10 36 39 42 45 8 39 42 45 48 8 42 39 15 60 10 42 45 48 51 8 42 45 48 54 8 45 42 39 57 8 45 48 -51 54 2 45 48 -54 51 2 57 39 15 60 11 57 39 -15 60 12 24 36 -21 -18 13 0 30 -33 -27 13 21 33 -36 -39 13 18 12 -60 -15 14 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 9 10 11 12 13 28 29 3 4 6 13 14 15 20 4 6 13 14 15 20 6 13 14 15 20 6 7 8 14 21 27 7 8 12 13 14 15 16 20 21 27 8 9 10 12 13 14 21 27 30 9 10 11 12 13 14 15 20 21 27 28 29 30 10 11 12 13 14 21 27 29 30 11 12 13 28 29 30 12 13 14 28 29 30 13 14 15 20 28 29 14 15 16 20 21 27 28 30 15 16 17 20 21 28 16 17 18 19 20 21 26 17 18 19 20 22 23 24 25 26 18 19 22 23 24 25 26 19 22 23 24 25 26 22 23 24 25 26 21 27 23 24 25 26 24 25 26 25 26 26 0 0 0 30 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) cl f f f o os n ca ca ca ca ca ca c3 c1 c1 cx cx cx c3 c hc hc hc hc hc hn ha ha ha %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 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 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 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.50000000E+00 1.55000000E+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 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+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) 8.00000000E-01 8.80000000E-01 8.80000000E-01 8.80000000E-01 8.50000000E-01 8.50000000E-01 7.90000000E-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 7.20000000E-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