%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/12 17:22:03 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 30 9 15 15 32 19 61 36 0 0 145 3 15 19 36 19 36 24 14 0 0 0 0 0 0 0 0 0 18 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 HE2 CD2 HD2 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 -2.46729942E+00 2.20854276E+00 -7.54403220E-01 1.47600630E+00 1.47600630E+00 -2.18667600E-02 -2.75703399E+00 7.04474118E+00 -3.09779100E-01 4.88539863E+00 -3.13059114E+00 7.12674153E+00 -2.07916443E+00 4.22210691E+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 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.40100000E+01 1.00800000E+00 1.20100000E+01 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 3 5 6 3 8 5 6 3 9 3 4 5 6 2 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 6 7 4 3 7 3 10 4 12 7 12 5 4 9 7 4 5 3 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 37 2 3 5 8 12 17 23 30 38 4 5 6 9 13 18 24 31 39 7 8 9 10 14 19 25 32 40 11 12 13 14 15 20 26 33 41 16 17 18 19 20 21 27 34 42 22 23 24 25 26 27 28 35 43 29 30 31 32 33 34 35 36 44 37 38 39 40 41 42 43 44 45 %FLAG RESIDUE_LABEL %FORMAT(20a4) ACE HIP NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 25 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.22000000E+02 5.18000000E+02 3.17000000E+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 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.38500000E+00 1.37100000E+00 1.50400000E+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 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+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 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.97396823E+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 1.50000000E+00 2.32500000E+00 1.40000000E+00 5.37500000E+00 1.55555556E-01 2.00000000E-01 2.00000000E-01 4.50000000E-01 1.58000000E+00 5.50000000E-01 1.05000000E+01 1.10000000E+00 1.00000000E+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 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+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 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+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 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 4.33325458E+03 5.98885646E+04 5.30987710E+04 3.23283631E+04 5.46147253E+04 4.90239937E+01 2.82099197E+03 2.43828624E+03 5.34045360E+03 7.18621074E+04 6.37148278E+04 3.93690817E+04 6.58473870E+04 6.63368273E+01 3.50301067E+03 3.03448006E+03 3.76169105E+03 %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 1.63092814E+01 9.85097219E+01 8.73413012E+01 8.51921330E+01 1.05031585E+02 1.73473071E+00 1.31591746E+01 1.20953369E+01 1.81057616E+01 1.07908863E+02 9.56748258E+01 9.40124296E+01 1.15327881E+02 2.01792524E+00 1.46638650E+01 1.34932874E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 60 63 5 54 57 6 48 51 8 42 45 6 30 33 3 30 36 3 24 27 13 18 21 16 78 81 18 78 84 18 78 87 18 72 75 16 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 66 69 1 66 72 2 54 60 7 48 54 9 42 48 9 39 42 10 39 60 11 30 39 12 24 30 14 24 66 15 18 24 17 72 78 19 %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 66 72 75 2 57 54 60 9 54 60 63 10 51 48 54 11 48 54 57 12 45 42 48 12 42 48 51 11 39 42 45 16 39 60 63 19 36 30 39 20 33 30 36 5 33 30 39 20 27 24 30 24 27 24 66 25 24 30 33 26 24 30 36 26 21 18 24 30 18 24 27 31 84 78 87 34 81 78 84 34 81 78 87 34 75 72 78 35 72 78 81 36 72 78 84 36 72 78 87 36 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 69 66 72 1 66 72 78 8 48 54 60 13 42 39 60 14 42 48 54 15 39 42 48 17 39 60 54 18 30 24 66 21 30 39 42 22 30 39 60 23 24 30 39 27 24 66 69 28 24 66 72 29 18 24 30 32 18 24 66 33 %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 69 66 72 75 1 69 66 -72 75 2 66 72 78 81 3 66 72 78 84 3 66 72 78 87 3 57 54 60 63 12 51 48 54 57 13 51 48 54 60 13 48 54 60 63 12 45 42 39 60 14 45 42 48 51 13 45 42 48 54 13 42 39 60 63 15 42 48 54 57 13 39 42 48 51 13 39 60 54 57 12 36 30 24 66 16 36 30 39 42 3 36 30 39 60 3 33 30 24 66 16 33 30 39 42 3 33 30 39 60 3 30 39 42 45 14 30 39 60 63 15 27 24 30 33 16 27 24 30 36 16 27 24 30 39 16 27 24 66 69 10 27 24 -66 69 11 27 24 66 72 3 24 66 72 75 2 21 18 24 27 3 21 18 24 30 3 21 18 24 66 3 18 24 30 33 16 18 24 30 36 16 75 72 78 81 3 75 72 78 84 3 75 72 78 87 3 39 54 -60 -63 23 48 60 -54 -57 24 42 54 -48 -51 23 39 48 -42 -45 24 12 24 -18 -21 23 66 78 -72 -75 23 %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 66 7 12 18 -24 66 8 12 18 -24 66 9 12 18 -24 66 6 3 12 18 24 2 69 66 72 78 2 48 42 -39 60 14 42 39 -60 54 15 42 48 -54 60 13 39 30 24 66 16 39 42 -48 54 13 39 60 -54 48 12 30 24 66 69 3 30 24 66 72 17 30 24 -66 72 18 30 24 -66 72 5 30 24 -66 72 6 30 39 42 48 14 30 39 60 54 15 24 30 39 42 3 24 30 39 60 3 24 66 72 78 2 18 24 30 39 16 18 24 66 69 3 18 24 66 72 19 18 24 -66 72 20 18 24 -66 72 21 18 24 -66 72 6 3 18 -12 -15 22 24 72 -66 -69 22 30 60 -39 -42 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 23 7 8 9 8 9 10 11 12 13 14 23 24 25 9 10 11 23 10 11 12 13 14 15 21 23 24 25 26 27 11 12 13 14 23 24 25 12 13 14 15 16 17 19 21 22 23 24 25 13 14 15 21 23 14 15 21 23 15 16 17 18 19 20 21 22 23 16 17 18 19 20 21 22 17 18 19 21 18 19 20 21 22 19 20 21 20 21 22 21 22 22 0 24 25 26 27 28 29 30 25 26 27 26 27 28 29 30 27 28 29 30 28 29 30 29 30 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) HC CT HC HC C O N H CX H1 CT HC HC CC NA H CR H5 NA H CW H4 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 B S E S E B E B 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 %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) 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 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+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 7.90000000E-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 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01