%VERSION VERSION_STAMP = V0001.000 DATE = 06/04/12 17:22:03 %FLAG TITLE %FORMAT(20a4) ACE %FLAG POINTERS %FORMAT(10I8) 33 10 16 17 33 22 64 40 0 0 160 3 17 22 40 17 31 21 12 0 0 0 0 0 0 0 0 0 21 0 0 %FLAG ATOM_NAME %FORMAT(20a4) HH31CH3 HH32HH33C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 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 -7.57501011E+00 4.95464337E+00 -2.55112200E-02 1.59627348E+00 -2.76978960E-01 5.37557850E-01 5.37557850E-01 -2.00445300E-02 -3.47317038E+00 3.09596877E+00 -4.26584043E+00 3.01761288E+00 5.87851398E+00 -1.01662212E+01 7.27434216E+00 -4.26584043E+00 3.01761288E+00 -3.47317038E+00 3.09596877E+00 1.08841798E+01 -1.03484442E+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 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.00800000E+00 1.20100000E+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 3 8 3 8 3 9 10 3 8 3 8 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 10 8 4 7 3 6 4 1 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 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) ACE TYR NME %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 7 28 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 3.67000000E+02 4.69000000E+02 5.53000000E+02 4.50000000E+02 4.69000000E+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 1.40000000E+00 9.60000000E-01 1.36400000E+00 1.40900000E+00 1.51000000E+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 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+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 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.98967620E+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 3.62500000E+00 2.30000000E+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 %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 3.00000000E+00 1.00000000E+00 2.00000000E+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 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 %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 %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 6.55825601E+03 8.59947003E+04 7.62451550E+04 4.77908183E+04 7.91627154E+04 8.90987508E+01 4.33325458E+03 5.71629601E+03 6.82786631E+04 7.91544157E+05 7.01803794E+05 4.71003287E+05 7.44975864E+05 1.40467023E+03 4.66922514E+04 6.00750218E+04 5.81803229E+05 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_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 2.00642027E+01 1.18043746E+02 1.04660679E+02 1.03580945E+02 1.26451907E+02 2.33864085E+00 1.63092814E+01 1.85196588E+01 1.25287818E+02 6.93079947E+02 6.14502845E+02 6.29300710E+02 7.50714425E+02 1.79702257E+01 1.03606917E+02 1.16187983E+02 6.99746810E+02 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 BONDS_INC_HYDROGEN %FORMAT(10I8) 3 6 3 3 9 3 0 3 3 69 72 5 63 66 5 57 60 7 48 51 5 42 45 5 30 33 3 30 36 3 24 27 11 18 21 14 87 90 16 87 93 16 87 96 16 81 84 14 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 12 15 1 12 18 2 3 12 4 75 78 1 75 81 2 63 69 6 54 57 8 54 63 9 48 54 9 42 48 6 39 42 6 39 69 6 30 39 10 24 30 12 24 75 13 18 24 15 81 87 17 %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 75 81 84 2 66 63 69 9 63 69 72 9 54 57 60 11 54 63 66 12 51 48 54 12 45 42 48 9 42 48 51 9 39 42 45 9 39 69 72 9 36 30 39 16 33 30 36 5 33 30 39 16 27 24 30 19 27 24 75 20 24 30 33 21 24 30 36 21 21 18 24 25 18 24 27 26 93 87 96 29 90 87 93 29 90 87 96 29 84 81 87 30 81 87 90 31 81 87 93 31 81 87 96 31 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 15 12 18 1 12 18 24 3 3 12 15 6 3 12 18 7 78 75 81 1 75 81 87 8 57 54 63 10 54 63 69 13 48 54 57 10 48 54 63 14 42 39 69 15 42 48 54 13 39 42 48 15 39 69 63 15 30 24 75 17 30 39 42 18 30 39 69 18 24 30 39 22 24 75 78 23 24 75 81 24 18 24 30 27 18 24 75 28 %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 78 75 81 84 1 78 75 -81 84 2 75 81 87 90 3 75 81 87 93 3 75 81 87 96 3 66 63 69 72 12 60 57 54 63 13 57 54 63 66 12 54 63 69 72 12 51 48 54 57 12 51 48 54 63 12 48 54 57 60 13 48 54 63 66 12 45 42 39 69 12 45 42 48 51 12 45 42 48 54 12 42 39 69 72 12 39 42 48 51 12 39 69 63 66 12 36 30 24 75 14 36 30 39 42 3 36 30 39 69 3 33 30 24 75 14 33 30 39 42 3 33 30 39 69 3 30 39 42 45 12 30 39 69 72 12 27 24 30 33 14 27 24 30 36 14 27 24 30 39 14 27 24 75 78 10 27 24 -75 78 11 27 24 75 81 3 24 75 81 84 2 21 18 24 27 3 21 18 24 30 3 21 18 24 75 3 18 24 30 33 14 18 24 30 36 14 84 81 87 90 3 84 81 87 93 3 84 81 87 96 3 39 63 -69 -72 21 54 69 -63 -66 21 42 54 -48 -51 21 39 48 -42 -45 21 12 24 -18 -21 21 75 87 -81 -84 21 %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 75 7 12 18 -24 75 8 12 18 -24 75 9 12 18 -24 75 6 3 12 18 24 2 78 75 81 87 2 57 54 63 69 12 48 42 39 69 12 48 54 -63 69 12 42 39 69 63 12 42 48 54 57 12 42 48 -54 63 12 39 30 24 75 14 39 42 48 54 12 39 69 -63 54 12 30 24 75 78 3 30 24 75 81 15 30 24 -75 81 16 30 24 -75 81 5 30 24 -75 81 6 30 39 42 48 12 30 39 69 63 12 24 30 39 42 3 24 30 39 69 3 24 75 81 87 2 18 24 30 39 14 18 24 75 78 3 18 24 75 81 17 18 24 -75 81 18 18 24 -75 81 19 18 24 -75 81 6 3 18 -12 -15 20 24 81 -75 -78 20 48 63 -54 -57 21 42 69 -39 -30 21 %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 26 7 8 9 8 9 10 11 12 13 14 26 27 28 9 10 11 26 10 11 12 13 14 15 24 26 27 28 29 30 11 12 13 14 26 27 28 12 13 14 15 16 17 22 24 25 26 27 28 13 14 15 24 26 14 15 24 26 15 16 17 18 19 22 23 24 25 26 16 17 18 19 20 22 24 25 17 18 19 24 18 19 20 21 22 23 24 19 20 22 20 21 22 23 24 25 21 22 23 24 22 23 24 25 24 25 25 0 27 28 29 30 31 32 33 28 29 30 29 30 31 32 33 30 31 32 33 31 32 33 32 33 33 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 CA CA HA CA HA C OH HO CA HA CA HA 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 B E B E B S E S E S 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 %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 %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 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.50000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+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 7.20000000E-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 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