%VERSION VERSION_STAMP = V0001.000 DATE = 03/17/03 14:14:42 %FLAG TITLE %FORMAT(20a4) ALA %FLAG POINTERS %FORMAT(10I8) 35 9 17 18 38 25 69 47 0 0 186 3 18 25 47 10 20 23 9 0 0 0 0 0 0 0 0 0 15 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H CA HA CB HB1 HB2 HB3 C O N1 C3 H4 H5 C4 H6 O2 H14 C5 H7 H8 C6 H9 C7 O3 N H CA HA CB HB1 HB2 HB3 C O %FLAG CHARGE %FORMAT(5E16.8) -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 -5.95632320E+00 -1.49586861E+00 1.12632036E+00 1.12632036E+00 9.05557199E+00 -8.61185898E-01 -1.28828017E+01 7.65099710E+00 -2.45144602E+00 1.15183158E+00 1.15183158E+00 -7.27069770E-01 1.51081089E+00 1.13849286E+01 -9.78391732E+00 -7.57501011E+00 4.95464337E+00 6.14091510E-01 1.49969529E+00 -3.32556975E+00 1.09880469E+00 1.09880469E+00 1.09880469E+00 1.08841798E+01 -1.03484442E+01 %FLAG MASS %FORMAT(5E16.8) 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 1.40100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.60000000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 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 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.60000000E+01 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 3 5 5 5 6 7 1 3 4 4 3 4 8 9 3 5 5 3 4 6 7 1 2 3 4 3 5 5 5 6 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 4 10 7 6 3 2 1 10 3 14 12 6 5 9 6 5 1 7 4 3 6 3 7 3 9 4 7 6 5 3 2 1 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) ALA PR4 ALA %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 11 26 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02 5.53000000E+02 3.20000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00 9.60000000E-01 1.41000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 4.00000000E+01 3.50000000E+01 5.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.12755727E+00 1.91113635E+00 1.93906163E+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 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.00000000E-01 8.50000000E-01 1.55555556E-01 7.00000000E-02 1.00000000E-01 8.00000000E-02 1.70000000E+00 2.00000000E+00 2.00000000E+00 2.50000000E-01 1.60000000E-01 1.66666667E-01 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+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) 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+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 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03 7.51607703E+03 8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 8.61541883E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04 5.44261042E+04 5.74393458E+05 3.79876399E+05 7.44975864E+05 1.40467023E+03 7.91544157E+05 4.66922514E+04 6.82786631E+04 7.01803794E+05 4.71003287E+05 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 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01 2.17257828E+01 6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 1.12529845E+02 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01 1.11805549E+02 5.55666448E+02 5.64885984E+02 7.50714425E+02 1.79702257E+01 6.93079947E+02 1.03606917E+02 1.25287818E+02 6.14502845E+02 6.29300710E+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 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 3 12 18 3 12 21 3 6 9 4 0 3 7 63 66 4 54 57 3 54 60 3 48 51 9 42 45 4 33 36 4 33 39 4 87 90 3 87 93 3 87 96 3 81 84 4 75 78 7 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 24 27 1 24 30 2 6 12 5 6 24 6 0 6 8 69 72 1 69 75 2 63 69 6 54 63 5 42 48 10 42 54 5 33 42 5 30 33 8 30 63 8 99 102 1 81 87 5 81 99 6 75 81 8 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 18 12 21 3 15 12 18 3 15 12 21 3 9 6 12 5 9 6 24 6 6 12 15 7 6 12 18 7 6 12 21 7 3 0 6 10 0 6 9 11 69 75 78 14 66 63 69 6 60 54 63 7 57 54 60 3 57 54 63 7 54 63 66 5 45 42 48 16 45 42 54 5 42 48 51 17 42 54 57 7 42 54 60 7 39 33 42 5 36 33 39 19 36 33 42 5 33 42 45 5 30 33 36 11 30 33 39 11 30 63 66 11 93 87 96 3 90 87 93 3 90 87 96 3 84 81 87 5 84 81 99 6 81 87 90 7 81 87 93 7 81 87 96 7 78 75 81 10 75 81 84 11 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 27 24 30 1 24 30 33 2 24 30 63 2 12 6 24 4 6 24 27 8 6 24 30 9 0 6 12 12 0 6 24 13 72 69 75 1 69 75 81 2 63 69 72 8 63 69 75 9 54 63 69 4 48 42 54 15 42 54 63 18 33 30 63 20 33 42 48 15 33 42 54 18 30 33 42 12 30 63 69 13 30 63 54 12 87 81 99 4 81 99 102 8 75 81 87 12 75 81 99 13 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 30 33 36 2 24 30 33 39 2 24 30 63 66 2 21 12 6 24 8 18 12 6 24 8 15 12 6 24 8 9 6 12 15 8 9 6 12 18 8 9 6 12 21 8 9 6 24 27 6 9 6 -24 27 11 9 6 24 30 2 3 0 6 9 2 3 0 6 12 2 3 0 6 24 2 0 6 12 15 8 0 6 12 18 8 0 6 12 21 8 72 69 75 78 14 72 69 -75 78 1 69 75 81 84 2 66 63 69 72 6 66 63 -69 72 11 66 63 69 75 2 63 69 75 78 1 60 54 63 66 8 60 54 63 69 8 57 54 63 66 8 57 54 63 69 8 51 48 42 54 15 51 48 -42 54 16 48 42 54 57 15 48 42 54 60 15 45 42 48 51 17 45 42 54 57 8 45 42 54 60 8 45 42 54 63 8 42 54 63 66 8 39 33 30 63 2 39 33 42 45 8 39 33 42 48 15 39 33 42 54 8 36 33 30 63 2 36 33 42 45 8 36 33 42 48 15 36 33 42 54 8 33 30 63 66 2 33 42 48 51 15 33 42 -48 51 16 33 42 54 57 16 33 42 54 60 16 30 33 42 45 8 30 63 54 57 8 30 63 54 60 8 96 87 81 99 8 93 87 81 99 8 90 87 81 99 8 84 81 87 90 8 84 81 87 93 8 84 81 87 96 8 84 81 99 102 6 84 81 -99 102 11 78 75 81 84 2 78 75 81 87 2 78 75 81 99 2 75 81 87 90 8 75 81 87 93 8 75 81 87 96 8 69 81 -75 -78 23 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 27 24 30 33 1 27 24 30 63 1 24 30 33 42 3 24 30 -33 42 4 24 30 -33 42 5 24 30 63 69 6 24 30 -63 69 7 24 30 63 54 3 24 30 -63 54 4 24 30 -63 54 5 12 6 24 27 2 12 6 24 30 9 12 6 -24 30 10 6 24 30 33 1 6 24 30 63 1 0 6 24 27 2 0 6 24 30 12 0 6 -24 30 13 72 69 75 81 1 69 75 81 87 3 69 75 -81 87 4 69 75 -81 87 5 69 75 81 99 6 69 75 -81 99 7 63 69 75 81 1 54 63 69 72 2 54 63 69 75 9 54 63 -69 75 10 48 42 54 63 8 42 33 -30 63 2 42 54 63 69 8 33 30 63 69 2 33 30 -63 54 2 33 42 -54 63 18 33 42 -54 63 19 33 42 -54 63 20 30 33 42 48 8 30 33 -42 54 8 30 63 69 72 2 30 63 69 75 12 30 63 -69 75 13 30 63 -54 42 8 87 81 99 102 2 75 81 99 102 2 6 30 -24 -27 21 63 75 -69 -72 21 24 33 -30 -63 22 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 3 4 5 9 4 5 6 7 8 9 10 11 12 22 5 6 7 8 9 10 11 6 7 8 9 10 11 7 8 9 8 9 9 10 11 12 13 14 15 19 22 23 24 11 12 22 12 13 14 15 16 17 19 20 21 22 23 24 25 26 13 14 15 16 17 18 19 20 21 22 23 24 14 15 16 17 19 22 15 16 17 19 22 16 17 18 19 20 21 22 23 24 17 18 19 20 21 22 18 19 20 21 22 19 20 21 22 23 24 25 26 21 22 23 24 22 23 24 23 24 25 26 27 28 24 25 26 25 26 27 28 29 30 34 26 27 28 27 28 29 30 31 32 33 34 35 28 29 30 34 29 30 31 32 33 34 35 30 31 32 33 34 35 31 32 33 34 35 32 33 34 33 34 34 35 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N H CT H1 CT HC HC HC C O N CT H1 H1 CT H1 OH HO CT HC HC CT H1 C O N H CT H1 CT HC HC HC C O %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) M E M E 3 E E E M E M 3 E E 3 E S E B E E M E M E M E M E 3 E E E M 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 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 0 %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.50000000E+00 8.00000000E-01 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.70000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.70000000E+00 1.50000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-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 7.90000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01