%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/12 17:22:03 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 34 8 20 13 45 15 73 33 0 0 172 3 13 15 33 15 30 24 10 0 0 0 0 0 0 0 0 0 22 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CH3 HH31HH32HH33 %FLAG CHARGE %FORMAT(5E16.8) 2.04636429E+00 -6.67300626E+00 2.04636429E+00 2.04636429E+00 1.08823576E+01 -1.03484442E+01 -6.33953817E+00 5.00566581E+00 -4.37335200E+00 2.59849998E+00 -1.71289620E-01 6.59647260E-01 6.59647260E-01 3.40757010E-01 1.87689690E-01 1.87689690E-01 -8.72848170E-01 1.13160483E+00 1.13160483E+00 -2.60578890E-01 2.06823105E+00 2.06823105E+00 -7.02287442E+00 6.19558200E+00 6.19558200E+00 6.19558200E+00 1.33769904E+01 -1.07402236E+01 -7.57501011E+00 4.95464337E+00 -2.71512270E+00 1.77849648E+00 1.77849648E+00 1.77849648E+00 %FLAG MASS %FORMAT(5E16.8) 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 1 1 3 4 5 6 2 7 2 1 1 2 1 1 2 1 1 2 8 8 5 6 6 6 3 4 5 6 2 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 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) ACE LYS NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 29 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.40000000E+02 3.67000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.37000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.09000000E+00 1.47100000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.44900000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 4.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 2.00000000E+00 4.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 8.00000000E-01 8.00000000E-02 1.55555556E-01 1.50000000E-01 1.60000000E-01 2.00000000E-01 2.00000000E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+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 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 7.51607703E+03 9.71708117E+04 1.04308023E+06 8.61541883E+04 9.24822270E+05 8.19971662E+05 5.44261042E+04 6.47841731E+05 5.74393458E+05 3.79876399E+05 8.96776989E+04 9.95480466E+05 8.82619071E+05 6.06829342E+05 9.44293233E+05 1.07193646E+02 2.56678134E+03 2.27577561E+03 1.02595236E+03 2.12601181E+03 1.39982777E-01 4.98586848E+03 6.78771368E+04 6.01816484E+04 3.69471530E+04 6.20665997E+04 5.94667300E+01 3.25969625E+03 1.41077189E+03 2.27401052E+04 2.01619733E+04 1.12780457E+04 2.01791425E+04 9.14716912E+00 8.79040886E+02 2.01823541E+02 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 2.17257828E+01 1.26919150E+02 6.75612247E+02 1.12529845E+02 5.99015525E+02 5.31102864E+02 1.11805549E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 1.36131731E+02 7.36907417E+02 6.53361429E+02 6.77220874E+02 8.01323529E+02 2.59456373E+00 2.06278363E+01 1.82891803E+01 1.53505284E+01 2.09604198E+01 9.37598976E-02 1.76949863E+01 1.06076943E+02 9.40505980E+01 9.21192136E+01 1.13252061E+02 1.93248820E+00 1.43076527E+01 9.41257003E+00 6.13981767E+01 5.44372326E+01 5.08951803E+01 6.45756063E+01 7.57919667E-01 7.42992380E+00 3.56012899E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 66 69 5 66 72 5 66 75 5 57 60 6 57 63 6 48 51 3 48 54 3 39 42 3 39 45 3 30 33 3 30 36 3 24 27 9 18 21 12 90 93 14 90 96 14 90 99 14 84 87 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 78 81 1 78 84 2 57 66 7 48 57 8 39 48 8 30 39 8 24 30 10 24 78 11 18 24 13 84 90 15 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 12 18 21 2 9 3 12 4 6 3 9 5 6 3 12 4 0 3 6 5 0 3 9 5 0 3 12 4 78 84 87 2 72 66 75 9 69 66 72 9 69 66 75 9 63 57 66 10 60 57 63 11 60 57 66 10 57 66 69 12 57 66 72 12 57 66 75 12 54 48 57 13 51 48 54 5 51 48 57 13 48 57 60 14 48 57 63 14 45 39 48 13 42 39 45 5 42 39 48 13 39 48 51 13 39 48 54 13 36 30 39 13 33 30 36 5 33 30 39 13 30 39 42 13 30 39 45 13 27 24 30 18 27 24 78 19 24 30 33 20 24 30 36 20 21 18 24 24 18 24 27 25 96 90 99 28 93 90 96 28 93 90 99 28 87 84 90 29 84 90 93 30 84 90 96 30 84 90 99 30 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 81 78 84 1 78 84 90 8 48 57 66 15 39 48 57 16 30 24 78 17 30 39 48 16 24 30 39 21 24 78 81 22 24 78 84 23 18 24 30 26 18 24 78 27 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 15 12 18 21 1 15 12 -18 21 2 12 18 24 27 3 9 3 12 15 10 9 3 -12 15 3 9 3 -12 15 11 9 3 12 18 3 6 3 12 15 10 6 3 -12 15 3 6 3 -12 15 11 6 3 12 18 3 3 12 18 21 2 0 3 12 15 10 0 3 -12 15 3 0 3 -12 15 11 0 3 12 18 3 81 78 84 87 1 81 78 -84 87 2 78 84 90 93 3 78 84 90 96 3 78 84 90 99 3 63 57 66 69 12 63 57 66 72 12 63 57 66 75 12 60 57 66 69 12 60 57 66 72 12 60 57 66 75 12 54 48 57 60 12 54 48 57 63 12 54 48 57 66 12 51 48 57 60 12 51 48 57 63 12 51 48 57 66 12 48 57 66 69 12 48 57 66 72 12 48 57 66 75 12 45 39 48 51 13 45 39 48 54 13 45 39 48 57 14 42 39 48 51 13 42 39 48 54 13 42 39 48 57 14 39 48 57 60 12 39 48 57 63 12 36 30 24 78 12 36 30 39 42 13 36 30 39 45 13 36 30 39 48 14 33 30 24 78 12 33 30 39 42 13 33 30 39 45 13 33 30 39 48 14 30 39 48 51 14 30 39 48 54 14 27 24 30 33 12 27 24 30 36 12 27 24 30 39 12 27 24 78 81 10 27 24 -78 81 11 27 24 78 84 3 24 30 39 42 14 24 30 39 45 14 24 78 84 87 2 21 18 24 27 3 21 18 24 30 3 21 18 24 78 3 18 24 30 33 12 18 24 30 36 12 87 84 90 93 3 87 84 90 96 3 87 84 90 99 3 12 24 -18 -21 24 78 90 -84 -87 24 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 24 2 12 18 24 30 1 12 18 -24 30 4 12 18 -24 30 5 12 18 -24 30 6 12 18 24 78 7 12 18 -24 78 8 12 18 -24 78 9 12 18 -24 78 6 3 12 18 24 2 81 78 84 90 2 39 30 24 78 12 39 48 57 66 12 30 24 78 81 3 30 24 78 84 15 30 24 -78 84 16 30 24 -78 84 5 30 24 -78 84 6 30 39 48 57 17 30 39 -48 57 18 30 39 -48 57 19 24 30 39 48 17 24 30 -39 48 18 24 30 -39 48 19 24 78 84 90 2 18 24 30 39 12 18 24 78 81 3 18 24 78 84 20 18 24 -78 84 21 18 24 -78 84 22 18 24 -78 84 6 3 18 -12 -15 23 24 84 -78 -81 23 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 3 4 5 6 7 8 9 4 5 6 7 5 6 7 6 7 8 9 10 11 27 7 8 9 8 9 10 11 12 13 14 27 28 29 9 10 11 27 10 11 12 13 14 15 16 17 27 28 29 30 31 11 12 13 14 27 28 29 12 13 14 15 16 17 18 19 20 27 28 29 13 14 15 16 17 27 14 15 16 17 27 15 16 17 18 19 20 21 22 23 27 16 17 18 19 20 17 18 19 20 18 19 20 21 22 23 24 25 26 19 20 21 22 23 20 21 22 23 21 22 23 24 25 26 22 23 24 25 26 23 24 25 26 24 25 26 25 26 26 0 28 29 30 31 32 33 34 29 30 31 30 31 32 33 34 31 32 33 34 32 33 34 33 34 34 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) HC CT HC HC C O N H CX H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 H1 H1 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M M E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M 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 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 0 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.55000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-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 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01