%VERSION VERSION_STAMP = V0001.000 DATE = 11/07/07 11:27:02 %FLAG TITLE %FORMAT(20a4) Pt_corner %FLAG POINTERS %FORMAT(10I8) 37 7 20 18 42 24 72 36 0 0 199 1 18 24 36 13 27 9 10 0 0 0 0 0 0 0 0 0 37 0 0 %FLAG ATOM_NAME %FORMAT(20a4) Pt1 N1 C1 C2 N2 H1 H2 H3 H4 H5 H6 H7 H8 N3 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 N4 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18 H19 H20 %FLAG CHARGE %FORMAT(5E16.8) 1.36612583E+01 -1.16331163E+01 -3.75561603E+00 -3.75561603E+00 -1.16331163E+01 5.91313635E+00 5.91313635E+00 5.91313635E+00 5.91313635E+00 3.20894703E+00 3.20894703E+00 3.20894703E+00 3.20894703E+00 -7.41465387E+00 2.98845720E-01 -2.54383308E+00 -1.67280714E+00 -2.54383308E+00 2.98845720E-01 -2.54383308E+00 2.98845720E-01 -1.67280714E+00 -2.54383308E+00 2.98845720E-01 -7.41465387E+00 3.51690390E+00 4.00161708E+00 3.87041652E+00 3.51690390E+00 3.87041652E+00 4.00161708E+00 3.20894703E+00 3.20894703E+00 4.00161708E+00 3.51690390E+00 3.51690390E+00 4.00161708E+00 %FLAG MASS %FORMAT(5E16.8) 1.95080000E+02 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.40100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.40100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 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 3 2 4 4 4 4 5 5 5 5 2 6 6 6 6 6 6 6 6 6 6 2 7 7 7 7 7 7 5 5 7 7 7 7 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 28 16 8 8 13 6 5 6 5 2 1 2 1 12 9 7 7 5 5 9 8 8 6 5 4 1 1 1 1 2 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 2 3 5 8 12 17 23 4 5 6 9 13 18 24 7 8 9 10 14 19 25 11 12 13 14 15 20 26 16 17 18 19 20 21 27 22 23 24 25 26 27 28 %FLAG RESIDUE_LABEL %FORMAT(20a4) <1> %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 1.33171000E+02 1.33171000E+02 1.28571000E+02 1.28571000E+02 2.93600000E+02 3.69000000E+02 3.38700000E+02 2.93600000E+02 3.69000000E+02 4.70300000E+02 4.78400000E+02 3.44300000E+02 4.70300000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 2.08900000E+00 2.08900000E+00 2.05400000E+00 2.05400000E+00 1.49900000E+00 1.03300000E+00 1.09100000E+00 1.49900000E+00 1.03300000E+00 1.35000000E+00 1.38700000E+00 1.08700000E+00 1.35000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 2.69060000E+01 1.92770000E+01 2.69060000E+01 1.92770000E+01 1.21700000E+01 1.21700000E+01 7.84280000E+01 0.00000000E+00 2.66330000E+01 4.90000000E+01 4.62000000E+01 4.62000000E+01 2.66330000E+01 0.00000000E+00 4.90000000E+01 4.05000000E+01 4.05000000E+01 3.90000000E+01 1.22886000E+02 7.02000000E+01 5.12000000E+01 6.71000000E+01 6.72000000E+01 4.85000000E+01 7.02000000E+01 6.71000000E+01 5.12000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.08853169E+00 1.86535634E+00 2.08853169E+00 1.86535634E+00 2.14635447E+00 2.14635447E+00 1.51700593E+00 3.14159400E+00 1.58475964E+00 1.88338560E+00 1.92178286E+00 1.92178286E+00 1.58475964E+00 3.14159400E+00 1.88338560E+00 1.88687626E+00 1.88687626E+00 1.93277844E+00 1.59982184E+00 2.06542352E+00 1.96209999E+00 2.09090534E+00 2.09387240E+00 2.09457053E+00 2.06542352E+00 2.09090534E+00 1.96209999E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 1.55555556E-01 3.00000000E-01 1.01300000E+00 1.29000000E-01 7.55000000E-01 0.00000000E+00 3.62500000E+00 7.52600000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+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 3.14159400E+00 0.00000000E+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 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.12830863E+08 1.21583053E+07 9.44293233E+05 1.22607683E+07 9.95480466E+05 1.04308023E+06 7.11438370E+04 2.12601181E+03 2.56678134E+03 1.39982777E-01 4.18984649E+05 2.01791425E+04 2.27401052E+04 9.14716912E+00 2.01823541E+02 1.08707185E+07 8.82619071E+05 9.24822270E+05 2.27577561E+03 2.01619733E+04 8.19971662E+05 1.26617624E+06 7.91627154E+04 8.59947003E+04 8.90987508E+01 1.21014911E+03 7.62451550E+04 5.71629601E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 1.31303297E+04 3.52042089E+03 8.01323529E+02 3.16635066E+03 7.36907417E+02 6.75612247E+02 1.48453141E+02 2.09604198E+01 2.06278363E+01 9.37598976E-02 3.60263119E+02 6.45756063E+01 6.13981767E+01 7.57919667E-01 3.56012899E+00 2.80736948E+03 6.53361429E+02 5.99015525E+02 1.82891803E+01 5.44372326E+01 5.31102864E+02 6.19178306E+02 1.26451907E+02 1.18043746E+02 2.33864085E+00 8.61880722E+00 1.04660679E+02 1.85196588E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 3 21 6 3 24 6 6 27 7 6 30 7 6 93 7 9 33 7 9 36 7 9 96 7 12 15 9 12 18 9 42 75 12 45 78 12 48 81 12 51 108 12 54 105 12 57 99 12 60 102 12 63 87 12 66 90 12 69 84 12 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 0 39 3 0 72 4 3 6 5 9 12 8 39 42 10 39 54 10 42 45 11 45 48 11 48 51 11 51 54 11 57 60 11 57 63 11 60 72 13 63 66 11 66 69 11 69 72 13 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 21 2 0 3 24 2 0 12 15 4 0 12 18 4 3 6 27 10 3 6 30 10 3 6 93 10 6 3 21 11 6 3 24 11 9 12 15 12 9 12 18 12 12 9 33 15 12 9 36 15 12 9 96 15 15 12 18 16 21 3 24 17 27 6 30 18 27 6 93 18 30 6 93 18 33 9 36 18 33 9 96 18 36 9 96 18 39 42 75 21 39 54 105 21 42 45 78 24 45 42 75 24 45 48 81 24 48 45 78 24 48 51 108 24 51 48 81 24 51 54 105 24 54 51 108 24 57 60 102 24 57 63 87 24 60 57 99 24 63 57 99 24 63 66 90 24 66 63 87 24 66 69 84 24 69 66 90 24 72 60 102 27 72 69 84 27 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 0 12 9 3 0 39 42 5 0 39 54 5 0 72 60 6 0 72 69 6 3 0 12 7 3 0 39 8 3 0 72 9 12 0 39 13 12 0 72 14 39 0 72 19 39 42 45 20 39 54 51 20 42 39 54 22 42 45 48 23 45 48 51 23 48 51 54 23 57 60 72 25 57 63 66 23 60 57 63 23 60 72 69 26 63 66 69 23 66 69 72 25 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 27 1 0 3 6 30 1 0 3 6 93 1 0 12 9 33 1 0 12 9 36 1 0 12 9 96 1 0 39 42 75 2 0 39 54 105 2 0 72 60 102 2 0 72 69 84 2 3 0 12 15 4 3 0 12 18 4 12 0 3 21 4 12 0 3 24 4 39 0 12 15 4 72 0 12 15 6 15 12 9 33 1 15 12 9 36 1 15 12 9 96 1 39 0 12 18 4 72 0 12 18 6 18 12 9 33 1 18 12 9 36 1 18 12 9 96 1 39 0 3 21 6 72 0 3 21 4 21 3 6 27 1 21 3 6 30 1 21 3 6 93 1 39 0 3 24 6 72 0 3 24 4 24 3 6 27 1 24 3 6 30 1 24 3 6 93 1 39 42 45 78 7 39 54 51 108 7 42 39 54 105 2 42 45 48 81 7 45 48 51 108 7 48 45 42 75 7 48 51 54 105 7 51 48 45 78 7 54 39 42 75 2 54 51 48 81 7 57 63 66 90 7 60 57 63 87 7 60 72 69 84 2 63 57 60 102 7 63 66 69 84 7 66 63 57 99 7 69 66 63 87 7 69 72 60 102 2 72 60 57 99 7 72 69 66 90 7 75 42 45 78 7 78 45 48 81 7 81 48 51 108 7 84 69 66 90 7 87 63 57 99 7 87 63 66 90 7 99 57 60 102 7 105 54 51 108 7 39 45 -42 -75 9 42 48 -45 -78 9 45 51 -48 -81 9 48 54 -51 -108 9 39 51 -54 -105 9 60 63 -57 -99 9 57 72 -60 -102 9 57 66 -63 -87 9 63 69 -66 -90 9 66 72 -69 -84 9 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 39 42 45 2 0 39 54 51 2 0 72 60 57 2 0 72 69 66 2 3 0 12 9 3 3 0 39 42 5 3 0 39 54 5 3 0 72 60 6 3 0 72 69 6 12 0 3 6 3 39 0 3 6 6 72 0 3 6 3 39 0 12 9 3 72 0 12 9 6 12 0 39 42 6 12 0 39 54 6 12 0 72 60 5 12 0 72 69 5 39 0 72 60 6 39 0 72 69 6 39 42 45 48 7 39 54 -51 48 7 72 0 39 42 6 42 39 54 51 2 42 45 -48 51 7 45 42 39 54 2 45 48 -51 54 7 72 0 39 54 6 57 60 72 69 2 57 63 -66 69 7 60 57 63 66 7 60 72 -69 66 2 63 57 60 72 7 63 66 -69 72 7 0 39 -54 -42 8 0 72 -69 -60 8 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 19 20 21 23 24 25 26 29 32 33 35 36 3 4 5 6 7 8 9 10 11 14 15 19 21 24 25 32 5 8 9 10 11 14 25 32 5 6 7 12 13 14 25 33 6 7 8 9 12 13 14 15 19 21 24 25 33 7 12 13 14 25 33 12 13 14 25 33 9 10 11 14 25 32 10 11 14 25 32 11 32 32 13 33 33 15 16 17 18 19 21 24 25 26 27 36 37 16 17 18 19 25 26 27 28 36 17 18 19 26 27 28 37 18 19 26 27 28 36 37 19 27 28 36 37 25 26 28 36 37 21 22 23 24 25 30 31 34 35 22 23 24 25 29 30 34 35 23 24 25 29 30 31 34 35 24 25 29 30 31 34 25 29 30 31 35 29 31 34 35 27 28 37 31 31 34 0 0 0 35 0 37 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) Pt n4 c3 c3 n5 hn hn hn hn hx hx hx hx na ca ca ca ca ca ca ca ca ca ca nz ha ha ha ha ha ha hx hx ha ha 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 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 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 0 0 %FLAG RADII %FORMAT(5E16.8) 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 %FLAG SCREEN %FORMAT(5E16.8) 8.00000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-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 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.00000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01