%VERSION VERSION_STAMP = V0001.000 DATE = 11/06/07 16:47:15 %FLAG TITLE %FORMAT(20a4) Pt_corner %FLAG POINTERS %FORMAT(10I8) 39 8 20 20 42 33 70 50 0 0 231 1 20 33 50 14 32 9 11 0 0 0 0 0 0 0 0 0 39 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 DU1 DU2 %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 0.00000000E+00 0.00000000E+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 0.00000000E+00 0.00000000E+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 8 8 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 30 18 10 10 15 8 7 8 7 2 1 2 1 14 11 7 7 5 7 9 10 8 6 7 6 1 1 1 1 2 1 1 1 1 1 1 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 2 3 5 8 12 17 23 30 4 5 6 9 13 18 24 31 7 8 9 10 14 19 25 32 11 12 13 14 15 20 26 33 16 17 18 19 20 21 27 34 22 23 24 25 26 27 28 35 29 30 31 32 33 34 35 36 %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 5.00000000E+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 1.00000000E+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 5.00000000E+02 4.90000000E+01 4.62000000E+01 4.62000000E+01 2.66330000E+01 0.00000000E+00 5.00000000E+02 4.90000000E+01 4.05000000E+01 4.05000000E+01 3.90000000E+01 1.22886000E+02 5.00000000E+02 7.02000000E+01 5.12000000E+01 6.71000000E+01 6.72000000E+01 4.85000000E+01 7.02000000E+01 6.71000000E+01 5.00000000E+02 5.12000000E+01 0.00000000E+00 %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 1.57079700E+00 1.88338560E+00 1.92178286E+00 1.92178286E+00 1.58475964E+00 3.14159400E+00 1.57079700E+00 1.88338560E+00 1.88687626E+00 1.88687626E+00 1.93277844E+00 1.59982184E+00 1.57079700E+00 2.06542352E+00 1.96209999E+00 2.09090534E+00 2.09387240E+00 2.09457053E+00 2.06542352E+00 2.09090534E+00 1.57079700E+00 1.96209999E+00 3.14159400E+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 1.00000000E+01 7.52600000E+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 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 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) 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 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 21 7 3 24 7 6 27 8 6 30 8 6 93 8 9 33 8 9 36 8 9 96 8 12 15 10 12 18 10 42 75 13 45 78 13 48 81 13 51 108 13 54 105 13 57 99 13 60 102 13 63 87 13 66 90 13 69 84 13 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 0 12 2 0 39 3 0 72 4 0 111 5 0 114 5 3 6 6 9 12 9 39 42 11 39 54 11 42 45 12 45 48 12 48 51 12 51 54 12 57 60 12 57 63 12 60 72 14 63 66 12 66 69 12 69 72 14 %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 11 3 6 30 11 3 6 93 11 6 3 21 12 6 3 24 12 9 12 15 13 9 12 18 13 12 9 33 17 12 9 36 17 12 9 96 17 15 12 18 18 21 3 24 19 27 6 30 20 27 6 93 20 30 6 93 20 33 9 36 20 33 9 96 20 36 9 96 20 39 42 75 24 39 54 105 24 42 45 78 27 45 42 75 27 45 48 81 27 48 45 78 27 48 51 108 27 51 48 81 27 51 54 105 27 54 51 108 27 57 60 102 27 57 63 87 27 60 57 99 27 63 57 99 27 63 66 90 27 66 63 87 27 66 69 84 27 69 66 90 27 72 60 102 31 72 69 84 31 %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 3 0 111 10 3 0 114 10 12 0 39 14 12 0 72 15 12 0 111 16 12 0 114 16 39 0 72 21 39 0 111 22 39 0 114 22 39 42 45 23 39 54 51 23 42 39 54 25 42 45 48 26 45 48 51 26 48 51 54 26 57 60 72 28 57 63 66 26 60 57 63 26 60 72 69 29 63 66 69 26 66 69 72 28 72 0 111 30 72 0 114 30 111 0 114 32 %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 6 111 0 12 15 6 114 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 6 111 0 12 18 6 114 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 4 111 0 3 21 6 114 0 3 21 6 21 3 6 27 1 21 3 6 30 1 21 3 6 93 1 39 0 3 24 6 72 0 3 24 4 111 0 3 24 6 114 0 3 24 6 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 %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 3 111 0 3 6 6 114 0 3 6 6 39 0 12 9 3 72 0 12 9 6 111 0 12 9 6 114 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 6 111 0 39 42 6 114 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 6 111 0 39 54 6 114 0 39 54 6 57 60 72 69 2 57 63 -66 69 7 60 57 63 66 7 111 0 72 60 6 114 0 72 60 6 60 72 -69 66 2 63 57 60 72 7 63 66 -69 72 7 111 0 72 69 6 114 0 72 69 6 39 0 -12 -3 8 3 0 -72 -39 8 0 39 -54 -42 9 0 72 -69 -60 9 %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 38 39 3 4 5 6 7 8 9 10 11 14 15 19 21 24 25 32 38 39 5 8 9 10 11 14 25 32 38 39 5 6 7 12 13 14 25 33 38 39 6 7 8 9 12 13 14 15 19 21 24 25 33 38 39 7 12 13 14 25 33 38 39 12 13 14 25 33 38 39 9 10 11 14 25 32 38 39 10 11 14 25 32 38 39 11 32 32 13 33 33 15 16 17 18 19 21 24 25 26 27 36 37 38 39 16 17 18 19 25 26 27 28 36 38 39 17 18 19 26 27 28 37 18 19 26 27 28 36 37 19 27 28 36 37 25 26 28 36 37 38 39 21 22 23 24 25 30 31 34 35 22 23 24 25 29 30 34 35 38 39 23 24 25 29 30 31 34 35 24 25 29 30 31 34 25 29 30 31 35 38 39 29 31 34 35 38 39 27 28 37 31 31 34 0 0 0 35 0 37 0 39 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 DU DU %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 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 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 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 1.50000000E+00 1.50000000E+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 8.00000000E-01 8.00000000E-01