%VERSION VERSION_STAMP = V0001.000 DATE = 06/28/11 16:59:15 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 24 9 12 11 24 13 37 13 0 0 102 2 11 13 13 14 21 6 14 0 0 0 0 0 0 0 0 0 13 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H CA HA CB HB1 HB2 HB3 C O OXT N1 C2 C3 C4 C5 C6 H1 H2 H3 H4 H5 H6 H7 %FLAG CHARGE %FORMAT(5E16.8) -6.96274083E+00 4.88539863E+00 -3.18343581E+00 1.94431941E+00 -3.81392739E+00 1.39218372E+00 1.39218372E+00 1.39218372E+00 1.40876601E+01 -1.46780627E+01 -1.46780627E+01 -1.27738323E+00 -3.01214619E+00 -3.01214619E+00 4.48268580E-01 -3.57157080E+00 -3.57157080E+00 2.95201260E+00 2.95201260E+00 9.60315210E-01 7.59869910E-01 9.60315210E-01 2.73334500E+00 2.73334500E+00 %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 1.60000000E+01 1.40100000E+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 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 2 3 4 3 5 5 5 6 7 7 1 6 6 3 6 6 8 8 4 4 4 9 9 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 4 8 7 6 3 2 1 2 1 1 12 11 10 7 5 4 1 1 2 1 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 TMP %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 12 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 3.17000000E+02 6.56000000E+02 3.47200000E+02 4.18300000E+02 3.35900000E+02 5.04000000E+02 3.50100000E+02 4.38800000E+02 3.34700000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.52200000E+00 1.25000000E+00 1.08500000E+00 1.42900000E+00 1.09300000E+00 1.37100000E+00 1.08300000E+00 1.37100000E+00 1.45600000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 5.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 8.00000000E+01 3.91800000E+01 4.71900000E+01 4.70200000E+01 6.25600000E+01 6.81600000E+01 4.83500000E+01 6.89400000E+01 7.29100000E+01 5.02200000E+01 4.99000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.92160833E+00 1.91113635E+00 1.93906163E+00 2.04203610E+00 2.19911580E+00 1.91200902E+00 2.25339556E+00 2.12075048E+00 2.18323330E+00 1.99299233E+00 2.14483604E+00 1.91811767E+00 1.90974009E+00 2.08846188E+00 1.91026369E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 0.00000000E+00 1.55555556E-01 4.00000000E+00 1.70000000E+00 1.05000000E+01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+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) 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 6.58473870E+04 6.63368273E+01 7.18621074E+04 3.50301067E+03 5.34045360E+03 6.37148278E+04 3.93690817E+04 3.76169105E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 4.33325458E+03 6.55825601E+03 7.62451550E+04 4.77908183E+04 4.64559155E+03 5.71629601E+03 %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 1.15327881E+02 2.01792524E+00 1.07908863E+02 1.46638650E+01 1.81057616E+01 9.56748258E+01 9.40124296E+01 1.50233639E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 1.63092814E+01 2.00642027E+01 1.04660679E+02 1.03580945E+02 1.66953734E+01 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 0 1 9 6 3 15 12 5 18 12 5 21 12 5 48 69 8 45 66 8 42 57 10 42 60 10 42 63 10 39 54 12 36 51 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 6 0 2 12 6 4 24 6 6 27 24 7 30 24 7 45 48 9 39 48 11 36 45 11 33 36 13 33 39 13 33 42 14 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 6 0 3 1 9 6 0 2 12 6 9 4 15 12 6 5 18 12 6 5 18 12 15 6 21 12 6 5 21 12 15 6 21 12 18 6 24 6 9 8 60 42 63 12 57 42 60 12 57 42 63 12 48 39 54 13 48 45 66 14 45 36 51 13 45 48 69 14 39 48 69 17 36 45 66 17 33 36 51 20 33 39 54 20 33 42 57 21 33 42 60 21 33 42 63 21 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 12 6 0 3 24 6 0 7 24 6 12 9 27 24 6 10 30 24 6 10 30 24 27 11 39 33 42 15 39 48 45 16 36 33 39 18 36 33 42 15 36 45 48 16 33 36 45 19 33 39 48 19 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 3 0 6 9 1 3 0 6 12 1 0 6 12 15 2 15 12 6 9 2 0 6 12 18 2 18 12 6 9 2 0 6 12 21 2 21 12 6 9 2 3 0 6 24 1 24 6 12 15 2 24 6 12 18 2 24 6 12 21 2 27 24 6 9 1 30 24 6 9 1 66 45 48 69 3 54 39 48 69 3 51 36 45 66 3 48 45 36 51 3 45 48 39 54 3 42 33 36 51 4 42 33 39 54 4 39 33 36 51 4 39 33 42 57 1 39 33 42 60 1 39 33 42 63 1 39 48 45 66 3 36 33 39 54 4 36 33 42 57 1 36 33 42 60 1 36 33 42 63 1 36 45 48 69 3 33 36 45 66 3 33 39 48 69 3 39 45 -48 -69 6 36 48 -45 -66 6 48 54 -39 -33 6 45 51 -36 -33 6 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 6 24 27 1 27 24 6 12 1 0 6 24 30 1 30 24 6 12 1 42 33 36 45 4 42 33 39 48 4 39 33 -36 45 4 36 33 -39 48 4 36 45 -48 39 3 33 36 -45 48 3 33 39 -48 45 3 6 27 -24 -30 5 42 36 -33 -39 6 %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 5 6 7 8 9 10 11 6 7 8 9 10 11 7 8 9 8 9 9 10 11 11 0 13 14 15 16 17 18 19 20 21 22 23 24 14 15 16 17 18 19 20 21 22 23 24 15 16 17 18 19 20 21 22 23 24 16 17 18 19 20 21 22 17 18 19 23 24 18 19 23 24 23 24 21 22 22 0 24 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 O2 O2 na cc cc c3 cd cd h4 h4 h1 h1 h1 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 %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 %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 %FLAG RADIUS_SET %FORMAT(1a80) H(N)-modified Bondi radii (mbondi2) %FLAG RADII %FORMAT(5E16.8) 1.55000000E+00 1.30000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+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 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+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 8.50000000E-01 7.90000000E-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