Starting phenix.real_space_refine on Tue Jan 14 01:31:22 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.map" model { file = "/net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cx6_45979/01_2025/9cx6_45979.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 3 Type Number sf(0) Gaussians C 30400 2.51 5 N 8600 2.21 5 O 10250 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 200 residue(s): 0.79s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 49250 Number of models: 1 Model: "" Number of chains: 102 Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "H" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "B" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "D" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "F" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "J" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "L" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "N" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "P" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "R" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "T" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "V" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "W" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "X" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "Y" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "Z" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "0" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "1" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "2" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "3" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "4" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "5" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "6" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "7" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "8" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "9" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "a" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "b" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "d" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "f" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "g" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "h" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "i" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "j" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "k" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "l" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "m" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "n" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "o" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "p" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "r" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "s" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "t" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "v" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "w" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "x" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "y" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "z" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AB" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AD" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AF" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AH" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AJ" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AK" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AL" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AM" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AN" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AO" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AP" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AQ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AR" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AS" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AT" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AU" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AV" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AW" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AX" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "AY" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "AZ" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A0" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A1" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A2" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A3" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A4" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A5" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A6" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A7" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "A8" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "A9" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "BA" Number of atoms: 538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 538 Classifications: {'peptide': 80} Link IDs: {'TRANS': 79} Chain: "BB" Number of atoms: 442 Number of conformers: 1 Conformer: "" Number of residues, atoms: 64, 442 Classifications: {'peptide': 64} Link IDs: {'TRANS': 63} Chain: "BA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "BB" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Restraints were copied for chains: 0, 4, 8, A, E, AI, C, G, M, K, O, S, W, AQ, c, g, k, o, s, w, U, AY, 2, 6, A0, A2, A4, A6, A8, AA, AC, AE, AG, I, AK, AM, AO, Q, AS, AU, AW, Y, a, e, i, m, q, u, y, A1, D, H, L, P, T, X, d, h, l, p, t, x, A9, 3, 7, A5, B, F, J, N, R, V, Z, b, f, j, n, r, v, z, 1, A3, 5, A7, 9, AB, AD, AF, AH, AJ, AL, AN, AP, AR, AT, AV, AX, AZ Time building chain proxies: 8.88, per 1000 atoms: 0.18 Number of scatterers: 49250 At special positions: 0 Unit cell: (92.71, 110.96, 85.41, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 10250 8.00 N 8600 7.00 C 30400 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=6, symmetry=0 Links applied TRANS " VAL 0 16 " - " VAL i 15 " " ALA 0 18 " - " ALA i 17 " " ALA 0 19 " - " ALA S 18 " " GLY 0 25 " - " GLN S 24 " " ALA 0 27 " - " VAL q 26 " " ALA 0 29 " - " GLU 4 28 " " GLY 0 31 " - " ALA S 30 " " VAL 0 40 " - " TYR S 39 " " VAL 0 48 " - " GLY S 47 " " HIS 0 50 " - " VAL 4 49 " " THR 0 59 " - " LYS q 58 " " LYS 0 60 " - " THR S 59 " " GLN 0 62 " - " GLU S 61 " " VAL 0 63 " - " GLN q 62 " " VAL 0 66 " - " ASN 4 65 " " GLY 0 68 " - " GLY i 67 " " VAL 0 70 " - " ALA S 69 " " THR 0 72 " - " VAL S 71 " " VAL 0 74 " - " GLY q 73 " " LYS 0 80 " - " GLN q 79 " " GLY 0 86 " - " ALA 4 85 " " THR 0 92 " - " ALA q 91 " " SER 1 42 " - " GLY T 41 " " GLU 1 46 " - " LYS r 45 " " VAL 1 48 " - " GLY 5 47 " " HIS 1 50 " - " VAL 5 49 " " ALA 1 53 " - " VAL r 52 " " GLU 1 57 " - " ALA r 56 " " GLU 1 61 " - " LYS 5 60 " " GLN 1 62 " - " GLU r 61 " " VAL 1 63 " - " GLN T 62 " " THR 1 64 " - " VAL 5 63 " " VAL 1 66 " - " ASN T 65 " " VAL 1 70 " - " ALA T 69 " " THR 1 72 " - " VAL T 71 " " THR 1 81 " - " LYS T 80 " " GLU 1 83 " - " VAL r 82 " " GLY 1 84 " - " GLU 5 83 " " ALA 1 89 " - " ILE T 88 " " PHE 1 94 " - " GLY 5 93 " " VAL 1 95 " - " PHE j 94 " " LYS 1 97 " - " LYS j 96 " " GLN 1 99 " - " ASP T 98 " " VAL 2 16 " - " VAL e 15 " " ALA 2 18 " - " ALA e 17 " " GLU 2 20 " - " ALAAA 19 " " LYS 2 21 " - " GLU s 20 " " ALA 2 27 " - " VAL s 26 " " ALA 2 29 " - " GLU a 28 " " HIS 2 50 " - " VAL a 49 " " THR 2 59 " - " LYS s 58 " " GLU 2 61 " - " LYS s 60 " " VAL 2 63 " - " GLN s 62 " " ASN 2 65 " - " THRAA 64 " " VAL 2 66 " - " ASN a 65 " " GLY 2 67 " - " VALAA 66 " " GLY 2 68 " - " GLY a 67 " " ALA 2 69 " - " GLYAA 68 " " VAL 2 71 " - " VALAA 70 " " VAL 2 74 " - " GLY s 73 " " THR 2 75 " - " VALAA 74 " " ALA 2 76 " - " THRAA 75 " " VAL 2 77 " - " ALAAA 76 " " ALA 2 78 " - " VALAA 77 " " LYS 2 80 " - " GLN s 79 " " VAL 2 82 " - " THRAA 81 " " GLY 2 86 " - " ALA a 85 " " THR 2 92 " - " ALA s 91 " " VAL 3 37 " - " GLYAB 36 " " LEU 3 38 " - " VAL f 37 " " TYR 3 39 " - " LEUAB 38 " " GLY 3 41 " - " VALAB 40 " " LYS 3 43 " - " SERAB 42 " " THR 3 44 " - " LYSAB 43 " " LYS 3 45 " - " THRAB 44 " " GLY 3 47 " - " GLUAB 46 " " VAL 3 48 " - " GLY b 47 " " VAL 3 49 " - " VALAB 48 " " HIS 3 50 " - " VAL b 49 " " GLY 3 51 " - " HISAB 50 " " VAL 3 52 " - " GLYAB 51 " " ALA 3 53 " - " VAL t 52 " " THR 3 54 " - " ALAAB 53 " " VAL 3 55 " - " THRAB 54 " " ALA 3 56 " - " VALAB 55 " " GLU 3 57 " - " ALA t 56 " " LYS 3 58 " - " GLUAB 57 " " LYS 3 60 " - " THRAB 59 " " GLU 3 61 " - " LYS b 60 " " GLN 3 62 " - " GLU t 61 " " THR 3 64 " - " VAL b 63 " " GLY 3 84 " - " GLU b 83 " " ALA 3 85 " - " GLYAB 84 " " GLY 3 86 " - " ALAAB 85 " " ILE 3 88 " - " SERAB 87 " " ALA 3 90 " - " ALAAB 89 " " ALA 3 91 " - " ALAAB 90 " " THR 3 92 " - " ALAAB 91 " " GLY 3 93 " - " THRAB 92 " " PHE 3 94 " - " GLY b 93 " " VAL 3 95 " - " PHE f 94 " " LYS 3 97 " - " LYS f 96 " " VAL 4 16 " - " VAL q 15 " " ALA 4 17 " - " VAL S 16 " " ALA 4 18 " - " ALA q 17 " " ALA 4 19 " - " ALA 0 18 " " LYS 4 21 " - " GLU q 20 " " GLY 4 25 " - " GLN 0 24 " " ALA 4 29 " - " GLU i 28 " " GLY 4 31 " - " ALA 0 30 " " VAL 4 40 " - " TYR 0 39 " " VAL 4 48 " - " GLY 0 47 " " HIS 4 50 " - " VAL i 49 " " LYS 4 58 " - " GLU S 57 " " LYS 4 60 " - " THR 0 59 " " GLU 4 61 " - " LYS q 60 " " GLN 4 62 " - " GLU 0 61 " " VAL 4 66 " - " ASN i 65 " " VAL 4 70 " - " ALA 0 69 " " THR 4 72 " - " VAL 0 71 " " GLY 4 73 " - " THR S 72 " " GLN 4 79 " - " ALA S 78 " " GLY 4 86 " - " ALA i 85 " " ALA 4 90 " - " ALA S 89 " " LEU 5 38 " - " VAL j 37 " " VAL 5 40 " - " TYR T 39 " " SER 5 42 " - " GLY 1 41 " " VAL 5 48 " - " GLY j 47 " " GLU 5 61 " - " LYS j 60 " " VAL 5 63 " - " GLN 1 62 " " THR 5 64 " - " VAL j 63 " " VAL 5 66 " - " ASN 1 65 " " VAL 5 70 " - " ALA 1 69 " " THR 5 72 " - " VAL 1 71 " " THR 5 81 " - " LYS 1 80 " " SER 5 87 " - " GLY T 86 " " ALA 5 89 " - " ILE 1 88 " " PHE 5 94 " - " GLY j 93 " " VAL 5 95 " - " PHE r 94 " " LYS 5 97 " - " LYS r 96 " " GLN 5 99 " - " ASP 1 98 " " VAL 6 15 " - " GLY E 14 " " ALA 6 17 " - " VAL Y 16 " " ALA 6 19 " - " ALA Y 18 " " LYS 6 21 " - " GLU Y 20 " " THR 6 22 " - " LYS E 21 " " LYS 6 23 " - " THR E 22 " " GLN 6 24 " - " LYS E 23 " " GLY 6 25 " - " GLN Y 24 " " VAL 6 26 " - " GLY K 25 " " GLU 6 28 " - " ALA E 27 " " ALA 6 30 " - " ALA K 29 " " GLY 6 31 " - " ALA Y 30 " " LYS 6 32 " - " GLY K 31 " " THR 6 33 " - " LYS E 32 " " LYS 6 34 " - " THR E 33 " " GLU 6 35 " - " LYS E 34 " " GLY 6 36 " - " GLU E 35 " " VAL 6 37 " - " GLY E 36 " " LEU 6 38 " - " VAL E 37 " " TYR 6 39 " - " LEU E 38 " " VAL 6 40 " - " TYR Y 39 " " GLY 6 41 " - " VAL E 40 " " SER 6 42 " - " GLY Y 41 " " LYS 6 43 " - " SER E 42 " " THR 6 44 " - " LYS E 43 " " LYS 6 45 " - " THR E 44 " " GLU 6 46 " - " LYS E 45 " " GLY 6 47 " - " GLU E 46 " " VAL 6 48 " - " GLY Y 47 " " VAL 6 49 " - " VAL E 48 " " GLY 6 51 " - " HIS E 50 " " VAL 6 52 " - " GLY E 51 " " ALA 6 53 " - " VAL E 52 " " THR 6 54 " - " ALA E 53 " " VAL 6 55 " - " THR E 54 " " ALA 6 56 " - " VAL E 55 " " GLU 6 57 " - " ALA E 56 " " LYS 6 58 " - " GLU K 57 " " LYS 6 60 " - " THR Y 59 " " GLN 6 62 " - " GLU Y 61 " " THR 6 64 " - " VAL Y 63 " " VAL 6 70 " - " ALA Y 69 " " THR 6 72 " - " VAL Y 71 " " GLY 6 73 " - " THR Y 72 " " GLN 6 79 " - " ALA K 78 " " THR 6 81 " - " LYS E 80 " " GLU 6 83 " - " VAL E 82 " " GLY 6 84 " - " GLU E 83 " " ALA 6 85 " - " GLY E 84 " " SER 6 87 " - " GLY E 86 " " ILE 6 88 " - " SER E 87 " " ALA 6 89 " - " ILE E 88 " " ALA 6 90 " - " ALA K 89 " " ALA 6 91 " - " ALA E 90 " " THR 6 92 " - " ALA Y 91 " " GLY 6 93 " - " THR E 92 " " VAL 7 40 " - " TYR L 39 " " HIS 7 50 " - " VAL Z 49 " " THR 7 59 " - " LYS F 58 " " VAL 7 63 " - " GLN Z 62 " " ASN 7 65 " - " THR F 64 " " VAL 7 66 " - " ASN Z 65 " " GLY 7 67 " - " VAL F 66 " " GLY 7 68 " - " GLY L 67 " " ALA 7 69 " - " GLY F 68 " " VAL 7 70 " - " ALA Z 69 " " VAL 7 71 " - " VAL F 70 " " THR 7 72 " - " VAL Z 71 " " GLY 7 73 " - " THR F 72 " " VAL 7 74 " - " GLY F 73 " " THR 7 75 " - " VAL F 74 " " ALA 7 76 " - " THR F 75 " " VAL 7 77 " - " ALA F 76 " " ALA 7 78 " - " VAL F 77 " " GLN 7 79 " - " ALA F 78 " " LYS 7 80 " - " GLN F 79 " " THR 7 81 " - " LYS Z 80 " " VAL 7 82 " - " THR F 81 " " GLU 7 83 " - " VAL Z 82 " " SER 7 87 " - " GLY L 86 " " ALA 7 89 " - " ILE Z 88 " " LYS 7 96 " - " VAL F 95 " " ASP 7 98 " - " LYS F 97 " " ALA 8 17 " - " VAL Q 16 " " ALA 8 19 " - " ALA U 18 " " LYS 8 23 " - " THR I 22 " " GLY 8 25 " - " GLN U 24 " " VAL 8 26 " - " GLY Q 25 " " ALA 8 29 " - " GLU g 28 " " ALA 8 30 " - " ALA Q 29 " " GLY 8 31 " - " ALA U 30 " " LEU 8 38 " - " VAL I 37 " " VAL 8 40 " - " TYR U 39 " " SER 8 42 " - " GLY g 41 " " GLU 8 46 " - " LYS I 45 " " VAL 8 48 " - " GLY U 47 " " HIS 8 50 " - " VAL g 49 " " GLY 8 51 " - " HIS I 50 " " ALA 8 53 " - " VAL I 52 " " LYS 8 58 " - " GLU Q 57 " " LYS 8 60 " - " THR U 59 " " GLN 8 62 " - " GLU U 61 " " THR 8 64 " - " VAL U 63 " " VAL 8 66 " - " ASN g 65 " " GLY 8 68 " - " GLY g 67 " " VAL 8 70 " - " ALA U 69 " " THR 8 72 " - " VAL U 71 " " GLY 8 73 " - " THR U 72 " " GLN 8 79 " - " ALA Q 78 " " THR 8 81 " - " LYS g 80 " " GLY 8 86 " - " ALA g 85 " " ILE 8 88 " - " SER I 87 " " ALA 8 90 " - " ALA Q 89 " " ALA 8 91 " - " ALA I 90 " " LEU 9 38 " - " VAL h 37 " " VAL 9 40 " - " TYR R 39 " " SER 9 42 " - " GLY V 41 " " VAL 9 48 " - " GLY h 47 " " HIS 9 50 " - " VAL h 49 " " THR 9 59 " - " LYS J 58 " " GLU 9 61 " - " LYS h 60 " " VAL 9 63 " - " GLN V 62 " " THR 9 64 " - " VAL h 63 " " ASN 9 65 " - " THR J 64 " " VAL 9 66 " - " ASN V 65 " " GLY 9 68 " - " GLY R 67 " " VAL 9 70 " - " ALA V 69 " " THR 9 72 " - " VAL V 71 " " THR 9 81 " - " LYS V 80 " " GLY 9 84 " - " GLU h 83 " " SER 9 87 " - " GLY R 86 " " ALA 9 89 " - " ILE V 88 " " PHE 9 94 " - " GLY h 93 " " LYS 9 96 " - " VAL J 95 " " GLN 9 99 " - " ASP V 98 " " VAL C 16 " - " VAL M 15 " " ALA C 17 " - " VAL M 16 " " ALA C 18 " - " ALA M 17 " " ALA C 19 " - " ALA M 18 " " GLU C 20 " - " ALA M 19 " " LYS C 21 " - " GLU M 20 " " GLY C 25 " - " GLN M 24 " " ALA C 27 " - " VAL M 26 " " ALA C 29 " - " GLU M 28 " " GLY C 31 " - " ALA M 30 " " VAL C 40 " - " TYR M 39 " " SER C 42 " - " GLY M 41 " " VAL C 48 " - " GLY M 47 " " HIS C 50 " - " VAL M 49 " " THR C 59 " - " LYS M 58 " " LYS C 60 " - " THR M 59 " " GLU C 61 " - " LYS M 60 " " GLN C 62 " - " GLU M 61 " " VAL C 63 " - " GLN M 62 " " THR C 64 " - " VAL M 63 " " ASN C 65 " - " THR M 64 " " VAL C 66 " - " ASN M 65 " " GLY C 67 " - " VAL M 66 " " GLY C 68 " - " GLY M 67 " " ALA C 69 " - " GLY M 68 " " VAL C 70 " - " ALA M 69 " " VAL C 71 " - " VAL M 70 " " THR C 72 " - " VAL M 71 " " GLY C 73 " - " THR M 72 " " VAL C 74 " - " GLY M 73 " " THR C 75 " - " VAL M 74 " " ALA C 76 " - " THR M 75 " " VAL C 77 " - " ALA M 76 " " ALA C 78 " - " VAL M 77 " " GLN C 79 " - " ALA M 78 " " LYS C 80 " - " GLN M 79 " " THR C 81 " - " LYS M 80 " " VAL C 82 " - " THR M 81 " " GLY C 86 " - " ALA M 85 " " ALA C 90 " - " ALA M 89 " " THR C 92 " - " ALA M 91 " " VAL D 37 " - " GLY N 36 " " LEU D 38 " - " VAL N 37 " " TYR D 39 " - " LEU N 38 " " VAL D 40 " - " TYR N 39 " " GLY D 41 " - " VAL N 40 " " SER D 42 " - " GLY N 41 " " LYS D 43 " - " SER N 42 " " THR D 44 " - " LYS N 43 " " LYS D 45 " - " THR N 44 " " GLU D 46 " - " LYS N 45 " " GLY D 47 " - " GLU N 46 " " VAL D 48 " - " GLY N 47 " " VAL D 49 " - " VAL N 48 " " HIS D 50 " - " VAL N 49 " " GLY D 51 " - " HIS N 50 " " VAL D 52 " - " GLY N 51 " " ALA D 53 " - " VAL N 52 " " THR D 54 " - " ALA N 53 " " VAL D 55 " - " THR N 54 " " ALA D 56 " - " VAL N 55 " " GLU D 57 " - " ALA N 56 " " LYS D 58 " - " GLU N 57 " " THR D 59 " - " LYS N 58 " " LYS D 60 " - " THR N 59 " " GLU D 61 " - " LYS N 60 " " GLN D 62 " - " GLU N 61 " " VAL D 63 " - " GLN N 62 " " THR D 64 " - " VAL N 63 " " VAL D 66 " - " ASN N 65 " " VAL D 70 " - " ALA N 69 " " THR D 72 " - " VAL N 71 " " THR D 81 " - " LYS N 80 " " GLU D 83 " - " VAL N 82 " " GLY D 84 " - " GLU N 83 " " ALA D 85 " - " GLY N 84 " " GLY D 86 " - " ALA N 85 " " SER D 87 " - " GLY N 86 " " ILE D 88 " - " SER N 87 " " ALA D 89 " - " ILE N 88 " " ALA D 90 " - " ALA N 89 " " ALA D 91 " - " ALA N 90 " " THR D 92 " - " ALA N 91 " " GLY D 93 " - " THR N 92 " " PHE D 94 " - " GLY N 93 " " VAL D 95 " - " PHE N 94 " " LYS D 97 " - " LYS N 96 " " GLN D 99 " - " ASP N 98 " " VAL E 16 " - " VAL Y 15 " " ALA E 18 " - " ALA Y 17 " " GLU E 20 " - " ALA 6 19 " " ALA E 27 " - " VAL 6 26 " " ALA E 29 " - " GLU K 28 " " HIS E 50 " - " VAL K 49 " " THR E 59 " - " LYS 6 58 " " GLU E 61 " - " LYS Y 60 " " VAL E 63 " - " GLN 6 62 " " ASN E 65 " - " THR 6 64 " " VAL E 66 " - " ASN K 65 " " GLY E 67 " - " VAL 6 66 " " GLY E 68 " - " GLY Y 67 " " ALA E 69 " - " GLY 6 68 " " VAL E 71 " - " VAL 6 70 " " VAL E 74 " - " GLY 6 73 " " THR E 75 " - " VAL 6 74 " " ALA E 76 " - " THR 6 75 " " VAL E 77 " - " ALA 6 76 " " ALA E 78 " - " VAL 6 77 " " LYS E 80 " - " GLN 6 79 " " VAL E 82 " - " THR 6 81 " " GLY E 86 " - " ALA K 85 " " THR E 92 " - " ALA 6 91 " " VAL F 37 " - " GLY 7 36 " " LEU F 38 " - " VAL L 37 " " TYR F 39 " - " LEU 7 38 " " GLY F 41 " - " VAL 7 40 " " LYS F 43 " - " SER 7 42 " " THR F 44 " - " LYS 7 43 " " LYS F 45 " - " THR 7 44 " " GLU F 46 " - " LYS 7 45 " " GLY F 47 " - " GLU 7 46 " " VAL F 48 " - " GLY L 47 " " VAL F 49 " - " VAL 7 48 " " HIS F 50 " - " VAL L 49 " " GLY F 51 " - " HIS 7 50 " " VAL F 52 " - " GLY 7 51 " " ALA F 53 " - " VAL 7 52 " " THR F 54 " - " ALA 7 53 " " VAL F 55 " - " THR 7 54 " " ALA F 56 " - " VAL 7 55 " " GLU F 57 " - " ALA 7 56 " " LYS F 58 " - " GLU 7 57 " " LYS F 60 " - " THR 7 59 " " GLU F 61 " - " LYS L 60 " " GLN F 62 " - " GLU 7 61 " " THR F 64 " - " VAL L 63 " " GLU F 83 " - " VAL 7 82 " " GLY F 84 " - " GLU L 83 " " ALA F 85 " - " GLY 7 84 " " GLY F 86 " - " ALA 7 85 " " ILE F 88 " - " SER 7 87 " " ALA F 90 " - " ALA 7 89 " " ALA F 91 " - " ALA 7 90 " " THR F 92 " - " ALA 7 91 " " GLY F 93 " - " THR 7 92 " " PHE F 94 " - " GLY L 93 " " VAL F 95 " - " PHE Z 94 " " LYS F 97 " - " LYS Z 96 " " VAL G 16 " - " VAL W 15 " " ALA G 18 " - " ALA W 17 " " GLU G 20 " - " ALA W 19 " " LYS G 21 " - " GLU W 20 " " ALA G 27 " - " VAL W 26 " " ALA G 29 " - " GLU O 28 " " HIS G 50 " - " VAL O 49 " " THR G 59 " - " LYS W 58 " " GLU G 61 " - " LYS W 60 " " VAL G 63 " - " GLN W 62 " " ASN G 65 " - " THR W 64 " " VAL G 66 " - " ASN O 65 " " GLY G 67 " - " VAL W 66 " " GLY G 68 " - " GLY W 67 " " ALA G 69 " - " GLY W 68 " " VAL G 71 " - " VAL W 70 " " VAL G 74 " - " GLY W 73 " " THR G 75 " - " VAL W 74 " " ALA G 76 " - " THR W 75 " " VAL G 77 " - " ALA W 76 " " ALA G 78 " - " VAL W 77 " " LYS G 80 " - " GLN W 79 " " VAL G 82 " - " THR W 81 " " GLY G 86 " - " ALA O 85 " " THR G 92 " - " ALA W 91 " " VAL H 37 " - " GLY X 36 " " LEU H 38 " - " VAL P 37 " " TYR H 39 " - " LEU X 38 " " GLY H 41 " - " VAL X 40 " " LYS H 43 " - " SER X 42 " " THR H 44 " - " LYS X 43 " " LYS H 45 " - " THR X 44 " " GLU H 46 " - " LYS X 45 " " GLY H 47 " - " GLU X 46 " " VAL H 48 " - " GLY P 47 " " VAL H 49 " - " VAL X 48 " " GLY H 51 " - " HIS X 50 " " VAL H 52 " - " GLY X 51 " " ALA H 53 " - " VAL X 52 " " THR H 54 " - " ALA X 53 " " VAL H 55 " - " THR X 54 " " ALA H 56 " - " VAL X 55 " " GLU H 57 " - " ALA X 56 " " LYS H 58 " - " GLU X 57 " " LYS H 60 " - " THR X 59 " " GLU H 61 " - " LYS P 60 " " GLN H 62 " - " GLU X 61 " " THR H 64 " - " VAL P 63 " " GLU H 83 " - " VAL X 82 " " ALA H 85 " - " GLY X 84 " " GLY H 86 " - " ALA X 85 " " ILE H 88 " - " SER X 87 " " ALA H 90 " - " ALA X 89 " " ALA H 91 " - " ALA X 90 " " THR H 92 " - " ALA X 91 " " GLY H 93 " - " THR X 92 " " PHE H 94 " - " GLY P 93 " " VAL H 95 " - " PHE X 94 " " LYS H 97 " - " LYS X 96 " " VAL I 16 " - " VAL U 15 " " ALA I 18 " - " ALA U 17 " " GLU I 20 " - " ALA g 19 " " LYS I 21 " - " GLU 8 20 " " ALA I 27 " - " VAL 8 26 " " ALA I 29 " - " GLU Q 28 " " HIS I 50 " - " VAL Q 49 " " THR I 59 " - " LYS 8 58 " " GLU I 61 " - " LYS 8 60 " " VAL I 63 " - " GLN 8 62 " " ASN I 65 " - " THR g 64 " " VAL I 66 " - " ASN Q 65 " " GLY I 67 " - " VAL g 66 " " GLY I 68 " - " GLY Q 67 " " ALA I 69 " - " GLY g 68 " " VAL I 71 " - " VAL g 70 " " VAL I 74 " - " GLY 8 73 " " THR I 75 " - " VAL g 74 " " ALA I 76 " - " THR g 75 " " VAL I 77 " - " ALA g 76 " " ALA I 78 " - " VAL g 77 " " LYS I 80 " - " GLN 8 79 " " VAL I 82 " - " THR g 81 " " GLY I 86 " - " ALA Q 85 " " THR I 92 " - " ALA 8 91 " " VAL J 37 " - " GLY h 36 " " LEU J 38 " - " VAL V 37 " " TYR J 39 " - " LEU h 38 " " GLY J 41 " - " VAL h 40 " " LYS J 43 " - " SER h 42 " " THR J 44 " - " LYS h 43 " " LYS J 45 " - " THR h 44 " " GLY J 47 " - " GLU h 46 " " VAL J 48 " - " GLY R 47 " " VAL J 49 " - " VAL h 48 " " HIS J 50 " - " VAL R 49 " " GLY J 51 " - " HIS h 50 " " VAL J 52 " - " GLY h 51 " " ALA J 53 " - " VAL 9 52 " " THR J 54 " - " ALA h 53 " " VAL J 55 " - " THR h 54 " " ALA J 56 " - " VAL h 55 " " GLU J 57 " - " ALA 9 56 " " LYS J 58 " - " GLU h 57 " " LYS J 60 " - " THR h 59 " " GLU J 61 " - " LYS R 60 " " GLN J 62 " - " GLU 9 61 " " THR J 64 " - " VAL R 63 " " GLY J 84 " - " GLU R 83 " " ALA J 85 " - " GLY h 84 " " GLY J 86 " - " ALA h 85 " " ILE J 88 " - " SER h 87 " " ALA J 90 " - " ALA h 89 " " ALA J 91 " - " ALA h 90 " " THR J 92 " - " ALA h 91 " " GLY J 93 " - " THR h 92 " " PHE J 94 " - " GLY R 93 " " VAL J 95 " - " PHE V 94 " " LYS J 97 " - " LYS V 96 " " VAL K 16 " - " VAL 6 15 " " ALA K 18 " - " ALA 6 17 " " ALA K 19 " - " ALA E 18 " " LYS K 21 " - " GLU 6 20 " " GLY K 25 " - " GLN E 24 " " ALA K 29 " - " GLU Y 28 " " GLY K 31 " - " ALA E 30 " " VAL K 40 " - " TYR E 39 " " VAL K 48 " - " GLY E 47 " " HIS K 50 " - " VAL Y 49 " " LYS K 60 " - " THR E 59 " " GLU K 61 " - " LYS 6 60 " " GLN K 62 " - " GLU E 61 " " VAL K 66 " - " ASN Y 65 " " GLY K 68 " - " GLY 6 67 " " VAL K 70 " - " ALA E 69 " " THR K 72 " - " VAL E 71 " " GLY K 73 " - " THR E 72 " " GLY K 86 " - " ALA Y 85 " " LEU L 38 " - " VAL Z 37 " " SER L 42 " - " GLY F 41 " " VAL L 48 " - " GLY Z 47 " " GLU L 61 " - " LYS Z 60 " " VAL L 63 " - " GLN F 62 " " THR L 64 " - " VAL Z 63 " " VAL L 66 " - " ASN F 65 " " VAL L 70 " - " ALA F 69 " " THR L 72 " - " VAL F 71 " " THR L 81 " - " LYS F 80 " " ALA L 89 " - " ILE F 88 " " PHE L 94 " - " GLY Z 93 " " VAL L 95 " - " PHE 7 94 " " LYS L 97 " - " LYS 7 96 " " GLN L 99 " - " ASP F 98 " " VAL M 15 " - " GLY C 14 " " ALA M 17 " - " VAL C 16 " " ALA M 19 " - " ALA C 18 " " LYS M 21 " - " GLU C 20 " " THR M 22 " - " LYS C 21 " " LYS M 23 " - " THR C 22 " " GLN M 24 " - " LYS C 23 " " GLY M 25 " - " GLN C 24 " " VAL M 26 " - " GLY C 25 " " ALA M 27 " - " VAL C 26 " " GLU M 28 " - " ALA C 27 " " ALA M 29 " - " GLU C 28 " " ALA M 30 " - " ALA C 29 " " GLY M 31 " - " ALA C 30 " " LYS M 32 " - " GLY C 31 " " THR M 33 " - " LYS C 32 " " LYS M 34 " - " THR C 33 " " GLU M 35 " - " LYS C 34 " " GLY M 36 " - " GLU C 35 " " VAL M 37 " - " GLY C 36 " " LEU M 38 " - " VAL C 37 " " TYR M 39 " - " LEU C 38 " " VAL M 40 " - " TYR C 39 " " GLY M 41 " - " VAL C 40 " " SER M 42 " - " GLY C 41 " " LYS M 43 " - " SER C 42 " " THR M 44 " - " LYS C 43 " " LYS M 45 " - " THR C 44 " " GLU M 46 " - " LYS C 45 " " GLY M 47 " - " GLU C 46 " " VAL M 48 " - " GLY C 47 " " VAL M 49 " - " VAL C 48 " " HIS M 50 " - " VAL C 49 " " GLY M 51 " - " HIS C 50 " " VAL M 52 " - " GLY C 51 " " ALA M 53 " - " VAL C 52 " " THR M 54 " - " ALA C 53 " " VAL M 55 " - " THR C 54 " " ALA M 56 " - " VAL C 55 " " GLU M 57 " - " ALA C 56 " " LYS M 58 " - " GLU C 57 " " LYS M 60 " - " THR C 59 " " GLN M 62 " - " GLU C 61 " " THR M 64 " - " VAL C 63 " " VAL M 66 " - " ASN C 65 " " VAL M 70 " - " ALA C 69 " " THR M 72 " - " VAL C 71 " " GLY M 73 " - " THR C 72 " " GLN M 79 " - " ALA C 78 " " THR M 81 " - " LYS C 80 " " GLU M 83 " - " VAL C 82 " " GLY M 84 " - " GLU C 83 " " ALA M 85 " - " GLY C 84 " " GLY M 86 " - " ALA C 85 " " SER M 87 " - " GLY C 86 " " ILE M 88 " - " SER C 87 " " ALA M 89 " - " ILE C 88 " " ALA M 90 " - " ALA C 89 " " ALA M 91 " - " ALA C 90 " " THR M 92 " - " ALA C 91 " " GLY M 93 " - " THR C 92 " " LEU N 38 " - " VAL D 37 " " VAL N 40 " - " TYR D 39 " " SER N 42 " - " GLY D 41 " " VAL N 48 " - " GLY D 47 " " HIS N 50 " - " VAL D 49 " " THR N 59 " - " LYS D 58 " " GLU N 61 " - " LYS D 60 " " VAL N 63 " - " GLN D 62 " " ASN N 65 " - " THR D 64 " " VAL N 66 " - " ASN D 65 " " GLY N 67 " - " VAL D 66 " " GLY N 68 " - " GLY D 67 " " ALA N 69 " - " GLY D 68 " " VAL N 70 " - " ALA D 69 " " VAL N 71 " - " VAL D 70 " " THR N 72 " - " VAL D 71 " " GLY N 73 " - " THR D 72 " " VAL N 74 " - " GLY D 73 " " THR N 75 " - " VAL D 74 " " ALA N 76 " - " THR D 75 " " VAL N 77 " - " ALA D 76 " " ALA N 78 " - " VAL D 77 " " GLN N 79 " - " ALA D 78 " " LYS N 80 " - " GLN D 79 " " THR N 81 " - " LYS D 80 " " VAL N 82 " - " THR D 81 " " GLU N 83 " - " VAL D 82 " " SER N 87 " - " GLY D 86 " " ALA N 89 " - " ILE D 88 " " PHE N 94 " - " GLY D 93 " " LYS N 96 " - " VAL D 95 " " ASP N 98 " - " LYS D 97 " " GLN N 99 " - " ASP D 98 " " ALA O 17 " - " VAL G 16 " " ALA O 19 " - " ALA G 18 " " GLY O 25 " - " GLN G 24 " " ALA O 29 " - " GLU W 28 " " GLY O 31 " - " ALA G 30 " " VAL O 40 " - " TYR G 39 " " SER O 42 " - " GLY W 41 " " VAL O 48 " - " GLY G 47 " " HIS O 50 " - " VAL W 49 " " LYS O 60 " - " THR G 59 " " GLN O 62 " - " GLU G 61 " " THR O 64 " - " VAL G 63 " " VAL O 66 " - " ASN W 65 " " VAL O 70 " - " ALA G 69 " " THR O 72 " - " VAL G 71 " " GLY O 73 " - " THR G 72 " " GLN O 79 " - " ALA W 78 " " THR O 81 " - " LYS W 80 " " GLY O 86 " - " ALA W 85 " " ALA O 90 " - " ALA W 89 " " LEU P 38 " - " VAL X 37 " " VAL P 40 " - " TYR X 39 " " SER P 42 " - " GLY H 41 " " VAL P 48 " - " GLY X 47 " " HIS P 50 " - " VAL H 49 " " THR P 59 " - " LYS X 58 " " GLU P 61 " - " LYS X 60 " " VAL P 63 " - " GLN H 62 " " THR P 64 " - " VAL X 63 " " VAL P 66 " - " ASN H 65 " " VAL P 70 " - " ALA H 69 " " THR P 72 " - " VAL H 71 " " THR P 81 " - " LYS H 80 " " GLY P 84 " - " GLU X 83 " " SER P 87 " - " GLY X 86 " " ALA P 89 " - " ILE H 88 " " PHE P 94 " - " GLY X 93 " " GLN P 99 " - " ASP H 98 " " VAL Q 16 " - " VAL 8 15 " " ALA Q 18 " - " ALA 8 17 " " ALA Q 19 " - " ALA I 18 " " GLY Q 25 " - " GLN I 24 " " ALA Q 27 " - " VAL g 26 " " ALA Q 29 " - " GLU U 28 " " GLY Q 31 " - " ALA I 30 " " VAL Q 40 " - " TYR I 39 " " VAL Q 48 " - " GLY I 47 " " HIS Q 50 " - " VAL U 49 " " THR Q 59 " - " LYS g 58 " " LYS Q 60 " - " THR I 59 " " GLN Q 62 " - " GLU I 61 " " VAL Q 63 " - " GLN g 62 " " VAL Q 66 " - " ASN U 65 " " GLY Q 68 " - " GLY U 67 " " VAL Q 70 " - " ALA I 69 " " THR Q 72 " - " VAL I 71 " " VAL Q 74 " - " GLY g 73 " " LYS Q 80 " - " GLN g 79 " " GLY Q 86 " - " ALA U 85 " " THR Q 92 " - " ALA g 91 " " LEU R 38 " - " VAL 9 37 " " SER R 42 " - " GLY J 41 " " GLU R 46 " - " LYS h 45 " " VAL R 48 " - " GLY V 47 " " HIS R 50 " - " VAL V 49 " " ALA R 53 " - " VAL h 52 " " GLU R 57 " - " ALA h 56 " " GLU R 61 " - " LYS V 60 " " GLN R 62 " - " GLU h 61 " " VAL R 63 " - " GLN J 62 " " THR R 64 " - " VAL V 63 " " VAL R 66 " - " ASN J 65 " " VAL R 70 " - " ALA J 69 " " THR R 72 " - " VAL J 71 " " THR R 81 " - " LYS J 80 " " GLU R 83 " - " VAL h 82 " " GLY R 84 " - " GLU V 83 " " ALA R 89 " - " ILE J 88 " " PHE R 94 " - " GLY V 93 " " VAL R 95 " - " PHE 9 94 " " LYS R 97 " - " LYS 9 96 " " GLN R 99 " - " ASP J 98 " " VAL S 16 " - " VAL 4 15 " " ALA S 18 " - " ALA 4 17 " " GLU S 20 " - " ALA q 19 " " LYS S 21 " - " GLU i 20 " " ALA S 27 " - " VAL i 26 " " ALA S 29 " - " GLU 0 28 " " HIS S 50 " - " VAL 0 49 " " THR S 59 " - " LYS i 58 " " GLU S 61 " - " LYS i 60 " " VAL S 63 " - " GLN i 62 " " ASN S 65 " - " THR q 64 " " VAL S 66 " - " ASN 0 65 " " GLY S 67 " - " VAL q 66 " " GLY S 68 " - " GLY 0 67 " " ALA S 69 " - " GLY q 68 " " VAL S 71 " - " VAL q 70 " " VAL S 74 " - " GLY i 73 " " THR S 75 " - " VAL q 74 " " ALA S 76 " - " THR q 75 " " VAL S 77 " - " ALA q 76 " " ALA S 78 " - " VAL q 77 " " LYS S 80 " - " GLN i 79 " " VAL S 82 " - " THR q 81 " " GLY S 86 " - " ALA 0 85 " " THR S 92 " - " ALA i 91 " " VAL T 37 " - " GLY r 36 " " LEU T 38 " - " VAL 5 37 " " TYR T 39 " - " LEU r 38 " " GLY T 41 " - " VAL r 40 " " LYS T 43 " - " SER r 42 " " THR T 44 " - " LYS r 43 " " LYS T 45 " - " THR r 44 " " GLY T 47 " - " GLU r 46 " " VAL T 48 " - " GLY 1 47 " " VAL T 49 " - " VAL r 48 " " HIS T 50 " - " VAL 1 49 " " GLY T 51 " - " HIS r 50 " " VAL T 52 " - " GLY r 51 " " ALA T 53 " - " VAL j 52 " " THR T 54 " - " ALA r 53 " " VAL T 55 " - " THR r 54 " " ALA T 56 " - " VAL r 55 " " GLU T 57 " - " ALA j 56 " " LYS T 58 " - " GLU r 57 " " LYS T 60 " - " THR r 59 " " GLU T 61 " - " LYS 1 60 " " GLN T 62 " - " GLU j 61 " " THR T 64 " - " VAL 1 63 " " GLY T 84 " - " GLU 1 83 " " ALA T 85 " - " GLY r 84 " " GLY T 86 " - " ALA r 85 " " ILE T 88 " - " SER r 87 " " ALA T 90 " - " ALA r 89 " " ALA T 91 " - " ALA r 90 " " THR T 92 " - " ALA r 91 " " GLY T 93 " - " THR r 92 " " PHE T 94 " - " GLY 1 93 " " VAL T 95 " - " PHE 5 94 " " LYS T 97 " - " LYS 5 96 " " VAL U 16 " - " VAL g 15 " " ALA U 17 " - " VAL I 16 " " ALA U 18 " - " ALA g 17 " " ALA U 19 " - " ALA Q 18 " " LYS U 21 " - " GLU g 20 " " GLY U 25 " - " GLN Q 24 " " ALA U 29 " - " GLU 8 28 " " GLY U 31 " - " ALA Q 30 " " VAL U 40 " - " TYR Q 39 " " VAL U 48 " - " GLY Q 47 " " HIS U 50 " - " VAL 8 49 " " LYS U 58 " - " GLU I 57 " " LYS U 60 " - " THR Q 59 " " GLU U 61 " - " LYS g 60 " " GLN U 62 " - " GLU Q 61 " " VAL U 66 " - " ASN 8 65 " " VAL U 70 " - " ALA Q 69 " " THR U 72 " - " VAL Q 71 " " GLY U 73 " - " THR I 72 " " GLN U 79 " - " ALA I 78 " " GLY U 86 " - " ALA 8 85 " " ALA U 90 " - " ALA I 89 " " VAL V 40 " - " TYR J 39 " " SER V 42 " - " GLY R 41 " " VAL V 48 " - " GLY 9 47 " " GLU V 61 " - " LYS 9 60 " " VAL V 63 " - " GLN R 62 " " THR V 64 " - " VAL 9 63 " " VAL V 66 " - " ASN R 65 " " VAL V 70 " - " ALA R 69 " " THR V 72 " - " VAL R 71 " " THR V 81 " - " LYS R 80 " " SER V 87 " - " GLY J 86 " " ALA V 89 " - " ILE R 88 " " PHE V 94 " - " GLY 9 93 " " VAL V 95 " - " PHE h 94 " " LYS V 97 " - " LYS h 96 " " GLN V 99 " - " ASP R 98 " " VAL W 15 " - " GLY G 14 " " ALA W 17 " - " VAL O 16 " " ALA W 19 " - " ALA O 18 " " LYS W 21 " - " GLU O 20 " " THR W 22 " - " LYS G 21 " " LYS W 23 " - " THR G 22 " " GLN W 24 " - " LYS G 23 " " GLY W 25 " - " GLN O 24 " " VAL W 26 " - " GLY G 25 " " GLU W 28 " - " ALA G 27 " " ALA W 30 " - " ALA G 29 " " GLY W 31 " - " ALA O 30 " " LYS W 32 " - " GLY G 31 " " THR W 33 " - " LYS G 32 " " LYS W 34 " - " THR G 33 " " GLU W 35 " - " LYS G 34 " " GLY W 36 " - " GLU G 35 " " VAL W 37 " - " GLY G 36 " " LEU W 38 " - " VAL G 37 " " TYR W 39 " - " LEU G 38 " " VAL W 40 " - " TYR O 39 " " GLY W 41 " - " VAL G 40 " " SER W 42 " - " GLY O 41 " " LYS W 43 " - " SER G 42 " " THR W 44 " - " LYS G 43 " " LYS W 45 " - " THR G 44 " " GLU W 46 " - " LYS G 45 " " GLY W 47 " - " GLU G 46 " " VAL W 48 " - " GLY O 47 " " VAL W 49 " - " VAL G 48 " " GLY W 51 " - " HIS G 50 " " VAL W 52 " - " GLY G 51 " " ALA W 53 " - " VAL G 52 " " THR W 54 " - " ALA G 53 " " VAL W 55 " - " THR G 54 " " ALA W 56 " - " VAL G 55 " " GLU W 57 " - " ALA G 56 " " LYS W 58 " - " GLU G 57 " " LYS W 60 " - " THR O 59 " " GLN W 62 " - " GLU O 61 " " THR W 64 " - " VAL O 63 " " VAL W 70 " - " ALA O 69 " " THR W 72 " - " VAL O 71 " " GLY W 73 " - " THR O 72 " " GLN W 79 " - " ALA G 78 " " THR W 81 " - " LYS G 80 " " GLU W 83 " - " VAL G 82 " " GLY W 84 " - " GLU G 83 " " ALA W 85 " - " GLY G 84 " " SER W 87 " - " GLY G 86 " " ILE W 88 " - " SER G 87 " " ALA W 89 " - " ILE G 88 " " ALA W 90 " - " ALA G 89 " " ALA W 91 " - " ALA G 90 " " THR W 92 " - " ALA O 91 " " GLY W 93 " - " THR G 92 " " VAL X 40 " - " TYR H 39 " " HIS X 50 " - " VAL P 49 " " THR X 59 " - " LYS H 58 " " VAL X 63 " - " GLN P 62 " " ASN X 65 " - " THR H 64 " " VAL X 66 " - " ASN P 65 " " GLY X 67 " - " VAL H 66 " " GLY X 68 " - " GLY H 67 " " ALA X 69 " - " GLY H 68 " " VAL X 70 " - " ALA P 69 " " VAL X 71 " - " VAL H 70 " " THR X 72 " - " VAL P 71 " " GLY X 73 " - " THR H 72 " " VAL X 74 " - " GLY H 73 " " THR X 75 " - " VAL H 74 " " ALA X 76 " - " THR H 75 " " VAL X 77 " - " ALA H 76 " " ALA X 78 " - " VAL H 77 " " GLN X 79 " - " ALA H 78 " " LYS X 80 " - " GLN H 79 " " THR X 81 " - " LYS P 80 " " VAL X 82 " - " THR H 81 " " GLU X 83 " - " VAL P 82 " " SER X 87 " - " GLY H 86 " " ALA X 89 " - " ILE P 88 " " LYS X 96 " - " VAL H 95 " " ASP X 98 " - " LYS H 97 " " GLN X 99 " - " ASP P 98 " " ALA Y 17 " - " VAL E 16 " " ALA Y 19 " - " ALA K 18 " " GLY Y 25 " - " GLN K 24 " " VAL Y 26 " - " GLY E 25 " " ALA Y 29 " - " GLU 6 28 " " ALA Y 30 " - " ALA E 29 " " GLY Y 31 " - " ALA K 30 " " VAL Y 40 " - " TYR K 39 " " SER Y 42 " - " GLY 6 41 " " VAL Y 48 " - " GLY K 47 " " HIS Y 50 " - " VAL 6 49 " " LYS Y 58 " - " GLU E 57 " " LYS Y 60 " - " THR K 59 " " GLN Y 62 " - " GLU K 61 " " THR Y 64 " - " VAL K 63 " " VAL Y 66 " - " ASN 6 65 " " VAL Y 70 " - " ALA K 69 " " THR Y 72 " - " VAL K 71 " " GLY Y 73 " - " THR K 72 " " GLN Y 79 " - " ALA E 78 " " THR Y 81 " - " LYS 6 80 " " GLY Y 86 " - " ALA 6 85 " " ALA Y 90 " - " ALA E 89 " " LEU Z 38 " - " VAL 7 37 " " VAL Z 40 " - " TYR F 39 " " SER Z 42 " - " GLY L 41 " " VAL Z 48 " - " GLY 7 47 " " HIS Z 50 " - " VAL 7 49 " " THR Z 59 " - " LYS 7 58 " " GLU Z 61 " - " LYS 7 60 " " VAL Z 63 " - " GLN L 62 " " THR Z 64 " - " VAL 7 63 " " VAL Z 66 " - " ASN L 65 " " GLY Z 68 " - " GLY F 67 " " VAL Z 70 " - " ALA L 69 " " THR Z 72 " - " VAL L 71 " " THR Z 81 " - " LYS L 80 " " GLY Z 84 " - " GLU 7 83 " " SER Z 87 " - " GLY F 86 " " ALA Z 89 " - " ILE L 88 " " PHE Z 94 " - " GLY 7 93 " " GLN Z 99 " - " ASP L 98 " " VAL a 16 " - " VAL s 15 " " ALA a 18 " - " ALA s 17 " " ALA a 19 " - " ALA 2 18 " " GLY a 25 " - " GLN 2 24 " " ALA a 27 " - " VALAA 26 " " ALA a 29 " - " GLU e 28 " " GLY a 31 " - " ALA 2 30 " " VAL a 40 " - " TYR 2 39 " " VAL a 48 " - " GLY 2 47 " " HIS a 50 " - " VAL e 49 " " THR a 59 " - " LYSAA 58 " " LYS a 60 " - " THR 2 59 " " GLN a 62 " - " GLU 2 61 " " VAL a 63 " - " GLNAA 62 " " VAL a 66 " - " ASN e 65 " " GLY a 68 " - " GLY s 67 " " VAL a 70 " - " ALA 2 69 " " THR a 72 " - " VAL 2 71 " " VAL a 74 " - " GLYAA 73 " " LYS a 80 " - " GLNAA 79 " " GLY a 86 " - " ALA e 85 " " THR a 92 " - " ALAAA 91 " " SER b 42 " - " GLY 3 41 " " GLU b 46 " - " LYSAB 45 " " VAL b 48 " - " GLY f 47 " " HIS b 50 " - " VAL f 49 " " ALA b 53 " - " VALAB 52 " " GLU b 57 " - " ALAAB 56 " " GLU b 61 " - " LYS f 60 " " GLN b 62 " - " GLUAB 61 " " VAL b 63 " - " GLN 3 62 " " THR b 64 " - " VAL f 63 " " VAL b 66 " - " ASN 3 65 " " VAL b 70 " - " ALA 3 69 " " THR b 72 " - " VAL 3 71 " " THR b 81 " - " LYS 3 80 " " GLU b 83 " - " VALAB 82 " " GLY b 84 " - " GLU f 83 " " ALA b 89 " - " ILE 3 88 " " PHE b 94 " - " GLY f 93 " " VAL b 95 " - " PHE t 94 " " LYS b 97 " - " LYS t 96 " " GLN b 99 " - " ASP 3 98 " " VAL c 16 " - " VAL o 15 " " ALA c 18 " - " ALA o 17 " " GLU c 20 " - " ALAAK 19 " " LYS c 21 " - " GLUAC 20 " " ALA c 27 " - " VALAC 26 " " ALA c 29 " - " GLU k 28 " " HIS c 50 " - " VAL k 49 " " THR c 59 " - " LYSAC 58 " " GLU c 61 " - " LYSAC 60 " " VAL c 63 " - " GLNAC 62 " " ASN c 65 " - " THRAK 64 " " VAL c 66 " - " ASN k 65 " " GLY c 67 " - " VALAK 66 " " GLY c 68 " - " GLY k 67 " " ALA c 69 " - " GLYAK 68 " " VAL c 71 " - " VALAK 70 " " VAL c 74 " - " GLYAC 73 " " THR c 75 " - " VALAK 74 " " ALA c 76 " - " THRAK 75 " " VAL c 77 " - " ALAAK 76 " " ALA c 78 " - " VALAK 77 " " LYS c 80 " - " GLNAC 79 " " VAL c 82 " - " THRAK 81 " " GLY c 86 " - " ALA k 85 " " THR c 92 " - " ALAAC 91 " " VAL d 37 " - " GLYAL 36 " " LEU d 38 " - " VAL p 37 " " TYR d 39 " - " LEUAL 38 " " GLY d 41 " - " VALAL 40 " " LYS d 43 " - " SERAL 42 " " THR d 44 " - " LYSAL 43 " " LYS d 45 " - " THRAL 44 " " GLY d 47 " - " GLUAL 46 " " VAL d 48 " - " GLY l 47 " " VAL d 49 " - " VALAL 48 " " HIS d 50 " - " VAL l 49 " " GLY d 51 " - " HISAL 50 " " VAL d 52 " - " GLYAL 51 " " ALA d 53 " - " VALAD 52 " " THR d 54 " - " ALAAL 53 " " VAL d 55 " - " THRAL 54 " " ALA d 56 " - " VALAL 55 " " GLU d 57 " - " ALAAD 56 " " LYS d 58 " - " GLUAL 57 " " LYS d 60 " - " THRAL 59 " " GLU d 61 " - " LYS l 60 " " GLN d 62 " - " GLUAD 61 " " THR d 64 " - " VAL l 63 " " GLY d 84 " - " GLU l 83 " " ALA d 85 " - " GLYAL 84 " " GLY d 86 " - " ALAAL 85 " " ILE d 88 " - " SERAL 87 " " ALA d 90 " - " ALAAL 89 " " ALA d 91 " - " ALAAL 90 " " THR d 92 " - " ALAAL 91 " " GLY d 93 " - " THRAL 92 " " PHE d 94 " - " GLY l 93 " " VAL d 95 " - " PHE p 94 " " LYS d 97 " - " LYS p 96 " " VAL e 16 " - " VALAA 15 " " ALA e 17 " - " VAL 2 16 " " ALA e 18 " - " ALAAA 17 " " ALA e 19 " - " ALA a 18 " " LYS e 21 " - " GLUAA 20 " " GLY e 25 " - " GLN a 24 " " ALA e 29 " - " GLU s 28 " " GLY e 31 " - " ALA a 30 " " VAL e 40 " - " TYR a 39 " " VAL e 48 " - " GLY a 47 " " HIS e 50 " - " VAL s 49 " " LYS e 58 " - " GLU 2 57 " " LYS e 60 " - " THR a 59 " " GLU e 61 " - " LYSAA 60 " " GLN e 62 " - " GLU a 61 " " VAL e 66 " - " ASN s 65 " " GLY e 68 " - " GLYAA 67 " " VAL e 70 " - " ALA a 69 " " THR e 72 " - " VAL a 71 " " GLY e 73 " - " THR 2 72 " " GLN e 79 " - " ALA 2 78 " " GLY e 86 " - " ALA s 85 " " ALA e 90 " - " ALA 2 89 " " LEU f 38 " - " VAL t 37 " " VAL f 40 " - " TYR 3 39 " " SER f 42 " - " GLY b 41 " " VAL f 48 " - " GLY t 47 " " GLU f 61 " - " LYS t 60 " " VAL f 63 " - " GLN b 62 " " THR f 64 " - " VAL t 63 " " VAL f 66 " - " ASN b 65 " " VAL f 70 " - " ALA b 69 " " THR f 72 " - " VAL b 71 " " THR f 81 " - " LYS b 80 " " SER f 87 " - " GLY 3 86 " " ALA f 89 " - " ILE b 88 " " PHE f 94 " - " GLY t 93 " " VAL f 95 " - " PHEAB 94 " " LYS f 97 " - " LYSAB 96 " " GLN f 99 " - " ASP b 98 " " VAL g 15 " - " GLY I 14 " " ALA g 17 " - " VAL 8 16 " " ALA g 19 " - " ALA 8 18 " " THR g 22 " - " LYS I 21 " " LYS g 23 " - " THR Q 22 " " GLN g 24 " - " LYS I 23 " " GLY g 25 " - " GLN 8 24 " " VAL g 26 " - " GLY U 25 " " GLU g 28 " - " ALA Q 27 " " ALA g 30 " - " ALA U 29 " " GLY g 31 " - " ALA 8 30 " " LYS g 32 " - " GLY U 31 " " THR g 33 " - " LYS I 32 " " LYS g 34 " - " THR I 33 " " GLU g 35 " - " LYS I 34 " " GLY g 36 " - " GLU I 35 " " VAL g 37 " - " GLY I 36 " " LEU g 38 " - " VAL Q 37 " " TYR g 39 " - " LEU I 38 " " VAL g 40 " - " TYR 8 39 " " GLY g 41 " - " VAL I 40 " " SER g 42 " - " GLY 8 41 " " LYS g 43 " - " SER I 42 " " THR g 44 " - " LYS I 43 " " LYS g 45 " - " THR I 44 " " GLU g 46 " - " LYS Q 45 " " GLY g 47 " - " GLU I 46 " " VAL g 48 " - " GLY 8 47 " " VAL g 49 " - " VAL I 48 " " GLY g 51 " - " HIS Q 50 " " VAL g 52 " - " GLY I 51 " " ALA g 53 " - " VAL Q 52 " " THR g 54 " - " ALA I 53 " " VAL g 55 " - " THR I 54 " " ALA g 56 " - " VAL I 55 " " GLU g 57 " - " ALA I 56 " " LYS g 58 " - " GLU U 57 " " LYS g 60 " - " THR 8 59 " " GLN g 62 " - " GLU 8 61 " " THR g 64 " - " VAL 8 63 " " VAL g 70 " - " ALA 8 69 " " THR g 72 " - " VAL 8 71 " " GLY g 73 " - " THR 8 72 " " GLN g 79 " - " ALA U 78 " " THR g 81 " - " LYS I 80 " " GLU g 83 " - " VAL I 82 " " GLY g 84 " - " GLU I 83 " " ALA g 85 " - " GLY I 84 " " SER g 87 " - " GLY I 86 " " ILE g 88 " - " SER Q 87 " " ALA g 89 " - " ILE I 88 " " ALA g 90 " - " ALA U 89 " " ALA g 91 " - " ALA Q 90 " " GLY g 93 " - " THR I 92 " " VAL h 40 " - " TYR V 39 " " HIS h 50 " - " VAL 9 49 " " THR h 59 " - " LYS R 58 " " VAL h 63 " - " GLN 9 62 " " ASN h 65 " - " THR R 64 " " VAL h 66 " - " ASN 9 65 " " GLY h 67 " - " VAL J 66 " " GLY h 68 " - " GLY V 67 " " ALA h 69 " - " GLY J 68 " " VAL h 70 " - " ALA 9 69 " " VAL h 71 " - " VAL J 70 " " THR h 72 " - " VAL 9 71 " " GLY h 73 " - " THR J 72 " " VAL h 74 " - " GLY J 73 " " THR h 75 " - " VAL J 74 " " ALA h 76 " - " THR J 75 " " VAL h 77 " - " ALA J 76 " " ALA h 78 " - " VAL J 77 " " GLN h 79 " - " ALA J 78 " " LYS h 80 " - " GLN J 79 " " THR h 81 " - " LYS 9 80 " " VAL h 82 " - " THR J 81 " " GLU h 83 " - " VAL 9 82 " " SER h 87 " - " GLY V 86 " " ALA h 89 " - " ILE 9 88 " " LYS h 96 " - " VAL R 95 " " ASP h 98 " - " LYS J 97 " " ALA i 17 " - " VAL 0 16 " " ALA i 19 " - " ALA 4 18 " " LYS i 23 " - " THR S 22 " " GLY i 25 " - " GLN 4 24 " " VAL i 26 " - " GLY 0 25 " " ALA i 29 " - " GLU q 28 " " ALA i 30 " - " ALA 0 29 " " GLY i 31 " - " ALA 4 30 " " LEU i 38 " - " VAL S 37 " " VAL i 40 " - " TYR 4 39 " " SER i 42 " - " GLY q 41 " " GLU i 46 " - " LYS S 45 " " VAL i 48 " - " GLY 4 47 " " HIS i 50 " - " VAL q 49 " " GLY i 51 " - " HIS S 50 " " ALA i 53 " - " VAL S 52 " " LYS i 58 " - " GLU 0 57 " " LYS i 60 " - " THR 4 59 " " GLN i 62 " - " GLU 4 61 " " THR i 64 " - " VAL 4 63 " " VAL i 66 " - " ASN q 65 " " GLY i 68 " - " GLY q 67 " " VAL i 70 " - " ALA 4 69 " " THR i 72 " - " VAL 4 71 " " GLY i 73 " - " THR 0 72 " " GLN i 79 " - " ALA 0 78 " " THR i 81 " - " LYS q 80 " " GLY i 86 " - " ALA q 85 " " ILE i 88 " - " SER S 87 " " ALA i 90 " - " ALA 0 89 " " ALA i 91 " - " ALA S 90 " " LEU j 38 " - " VAL r 37 " " VAL j 40 " - " TYR 1 39 " " SER j 42 " - " GLY 5 41 " " VAL j 48 " - " GLY r 47 " " HIS j 50 " - " VAL r 49 " " THR j 59 " - " LYS T 58 " " GLU j 61 " - " LYS r 60 " " VAL j 63 " - " GLN 5 62 " " THR j 64 " - " VAL r 63 " " ASN j 65 " - " THR T 64 " " VAL j 66 " - " ASN 5 65 " " GLY j 68 " - " GLY 1 67 " " VAL j 70 " - " ALA 5 69 " " THR j 72 " - " VAL 5 71 " " THR j 81 " - " LYS 5 80 " " GLY j 84 " - " GLU r 83 " " SER j 87 " - " GLY 1 86 " " ALA j 89 " - " ILE 5 88 " " PHE j 94 " - " GLY r 93 " " LYS j 96 " - " VAL T 95 " " GLN j 99 " - " ASP 5 98 " " VAL k 16 " - " VALAC 15 " " ALA k 18 " - " ALAAC 17 " " ALA k 19 " - " ALA c 18 " " GLY k 25 " - " GLN c 24 " " ALA k 27 " - " VALAK 26 " " ALA k 29 " - " GLU o 28 " " GLY k 31 " - " ALA c 30 " " VAL k 40 " - " TYR c 39 " " VAL k 48 " - " GLY c 47 " " HIS k 50 " - " VAL o 49 " " THR k 59 " - " LYSAK 58 " " LYS k 60 " - " THR c 59 " " GLN k 62 " - " GLU c 61 " " VAL k 63 " - " GLNAK 62 " " VAL k 66 " - " ASN o 65 " " GLY k 68 " - " GLYAC 67 " " VAL k 70 " - " ALA c 69 " " THR k 72 " - " VAL c 71 " " VAL k 74 " - " GLYAK 73 " " LYS k 80 " - " GLNAK 79 " " GLY k 86 " - " ALA o 85 " " THR k 92 " - " ALAAK 91 " " VAL l 40 " - " TYR d 39 " " SER l 42 " - " GLY d 41 " " GLU l 46 " - " LYSAL 45 " " VAL l 48 " - " GLY p 47 " " HIS l 50 " - " VAL p 49 " " ALA l 53 " - " VALAL 52 " " GLU l 57 " - " ALAAL 56 " " GLU l 61 " - " LYS p 60 " " GLN l 62 " - " GLUAL 61 " " VAL l 63 " - " GLN d 62 " " THR l 64 " - " VAL p 63 " " VAL l 66 " - " ASN d 65 " " VAL l 70 " - " ALA d 69 " " THR l 72 " - " VAL d 71 " " THR l 81 " - " LYS d 80 " " GLU l 83 " - " VALAL 82 " " GLY l 84 " - " GLU p 83 " " ALA l 89 " - " ILE d 88 " " PHE l 94 " - " GLY p 93 " " VAL l 95 " - " PHEAD 94 " " LYS l 97 " - " LYSAD 96 " " GLN l 99 " - " ASP d 98 " " VAL m 16 " - " VAL y 15 " " ALA m 18 " - " ALA y 17 " " GLU m 20 " - " ALAAU 19 " " LYS m 21 " - " GLUAM 20 " " ALA m 27 " - " VALAM 26 " " ALA m 29 " - " GLU u 28 " " HIS m 50 " - " VAL u 49 " " THR m 59 " - " LYSAM 58 " " GLU m 61 " - " LYSAM 60 " " VAL m 63 " - " GLNAM 62 " " ASN m 65 " - " THRAU 64 " " VAL m 66 " - " ASN u 65 " " GLY m 67 " - " VALAU 66 " " GLY m 68 " - " GLY u 67 " " ALA m 69 " - " GLYAU 68 " " VAL m 71 " - " VALAU 70 " " VAL m 74 " - " GLYAM 73 " " THR m 75 " - " VALAU 74 " " ALA m 76 " - " THRAU 75 " " VAL m 77 " - " ALAAU 76 " " ALA m 78 " - " VALAU 77 " " LYS m 80 " - " GLNAM 79 " " VAL m 82 " - " THRAU 81 " " GLY m 86 " - " ALA u 85 " " THR m 92 " - " ALAAM 91 " " VAL n 37 " - " GLYAV 36 " " LEU n 38 " - " VAL z 37 " " TYR n 39 " - " LEUAV 38 " " GLY n 41 " - " VALAV 40 " " LYS n 43 " - " SERAV 42 " " THR n 44 " - " LYSAV 43 " " LYS n 45 " - " THRAV 44 " " GLY n 47 " - " GLUAV 46 " " VAL n 48 " - " GLY v 47 " " VAL n 49 " - " VALAV 48 " " HIS n 50 " - " VAL v 49 " " GLY n 51 " - " HISAV 50 " " VAL n 52 " - " GLYAV 51 " " ALA n 53 " - " VALAN 52 " " THR n 54 " - " ALAAV 53 " " VAL n 55 " - " THRAV 54 " " ALA n 56 " - " VALAV 55 " " GLU n 57 " - " ALAAN 56 " " LYS n 58 " - " GLUAV 57 " " LYS n 60 " - " THRAV 59 " " GLU n 61 " - " LYS v 60 " " GLN n 62 " - " GLUAN 61 " " THR n 64 " - " VAL v 63 " " GLY n 84 " - " GLU v 83 " " ALA n 85 " - " GLYAV 84 " " GLY n 86 " - " ALAAV 85 " " ILE n 88 " - " SERAV 87 " " ALA n 90 " - " ALAAV 89 " " ALA n 91 " - " ALAAV 90 " " THR n 92 " - " ALAAV 91 " " GLY n 93 " - " THRAV 92 " " PHE n 94 " - " GLY v 93 " " VAL n 95 " - " PHE z 94 " " LYS n 97 " - " LYS z 96 " " VAL o 16 " - " VALAK 15 " " ALA o 17 " - " VAL c 16 " " ALA o 18 " - " ALAAK 17 " " ALA o 19 " - " ALA k 18 " " LYS o 21 " - " GLUAK 20 " " GLY o 25 " - " GLN k 24 " " ALA o 29 " - " GLUAC 28 " " GLY o 31 " - " ALA k 30 " " VAL o 40 " - " TYR k 39 " " VAL o 48 " - " GLY k 47 " " HIS o 50 " - " VALAC 49 " " LYS o 58 " - " GLU c 57 " " LYS o 60 " - " THR k 59 " " GLU o 61 " - " LYSAK 60 " " GLN o 62 " - " GLU k 61 " " VAL o 66 " - " ASNAC 65 " " GLY o 68 " - " GLYAK 67 " " VAL o 70 " - " ALA k 69 " " THR o 72 " - " VAL k 71 " " GLY o 73 " - " THR c 72 " " GLN o 79 " - " ALA c 78 " " GLY o 86 " - " ALAAC 85 " " ALA o 90 " - " ALA c 89 " " LEU p 38 " - " VALAD 37 " " SER p 42 " - " GLY l 41 " " VAL p 48 " - " GLYAD 47 " " GLU p 61 " - " LYSAD 60 " " VAL p 63 " - " GLN l 62 " " THR p 64 " - " VALAD 63 " " VAL p 66 " - " ASN l 65 " " VAL p 70 " - " ALA l 69 " " THR p 72 " - " VAL l 71 " " THR p 81 " - " LYS l 80 " " SER p 87 " - " GLY d 86 " " ALA p 89 " - " ILE l 88 " " PHE p 94 " - " GLYAD 93 " " VAL p 95 " - " PHEAL 94 " " LYS p 97 " - " LYSAL 96 " " GLN p 99 " - " ASP l 98 " " VAL q 15 " - " GLY S 14 " " ALA q 17 " - " VAL i 16 " " ALA q 19 " - " ALA i 18 " " THR q 22 " - " LYS S 21 " " LYS q 23 " - " THR 0 22 " " GLN q 24 " - " LYS S 23 " " GLY q 25 " - " GLN i 24 " " VAL q 26 " - " GLY 4 25 " " GLU q 28 " - " ALA 0 27 " " ALA q 30 " - " ALA 4 29 " " GLY q 31 " - " ALA i 30 " " LYS q 32 " - " GLY 4 31 " " THR q 33 " - " LYS S 32 " " LYS q 34 " - " THR S 33 " " GLU q 35 " - " LYS S 34 " " GLY q 36 " - " GLU S 35 " " VAL q 37 " - " GLY S 36 " " LEU q 38 " - " VAL 0 37 " " TYR q 39 " - " LEU S 38 " " VAL q 40 " - " TYR i 39 " " GLY q 41 " - " VAL S 40 " " SER q 42 " - " GLY i 41 " " LYS q 43 " - " SER S 42 " " THR q 44 " - " LYS S 43 " " LYS q 45 " - " THR S 44 " " GLU q 46 " - " LYS 0 45 " " GLY q 47 " - " GLU S 46 " " VAL q 48 " - " GLY i 47 " " VAL q 49 " - " VAL S 48 " " GLY q 51 " - " HIS 0 50 " " VAL q 52 " - " GLY S 51 " " ALA q 53 " - " VAL 0 52 " " THR q 54 " - " ALA S 53 " " VAL q 55 " - " THR S 54 " " ALA q 56 " - " VAL S 55 " " GLU q 57 " - " ALA S 56 " " LYS q 58 " - " GLU 4 57 " " LYS q 60 " - " THR i 59 " " GLN q 62 " - " GLU i 61 " " THR q 64 " - " VAL i 63 " " VAL q 70 " - " ALA i 69 " " THR q 72 " - " VAL i 71 " " GLY q 73 " - " THR i 72 " " GLN q 79 " - " ALA 4 78 " " THR q 81 " - " LYS S 80 " " GLU q 83 " - " VAL S 82 " " GLY q 84 " - " GLU S 83 " " ALA q 85 " - " GLY S 84 " " SER q 87 " - " GLY S 86 " " ILE q 88 " - " SER 0 87 " " ALA q 89 " - " ILE S 88 " " ALA q 90 " - " ALA 4 89 " " ALA q 91 " - " ALA 0 90 " " GLY q 93 " - " THR S 92 " " VAL r 40 " - " TYR 5 39 " " HIS r 50 " - " VAL j 49 " " THR r 59 " - " LYS 1 58 " " VAL r 63 " - " GLN j 62 " " ASN r 65 " - " THR 1 64 " " VAL r 66 " - " ASN j 65 " " GLY r 67 " - " VAL T 66 " " GLY r 68 " - " GLY 5 67 " " ALA r 69 " - " GLY T 68 " " VAL r 70 " - " ALA j 69 " " VAL r 71 " - " VAL T 70 " " THR r 72 " - " VAL j 71 " " GLY r 73 " - " THR T 72 " " VAL r 74 " - " GLY T 73 " " THR r 75 " - " VAL T 74 " " ALA r 76 " - " THR T 75 " " VAL r 77 " - " ALA T 76 " " ALA r 78 " - " VAL T 77 " " GLN r 79 " - " ALA T 78 " " LYS r 80 " - " GLN T 79 " " THR r 81 " - " LYS j 80 " " VAL r 82 " - " THR T 81 " " GLU r 83 " - " VAL j 82 " " SER r 87 " - " GLY 5 86 " " ALA r 89 " - " ILE j 88 " " LYS r 96 " - " VAL 1 95 " " ASP r 98 " - " LYS T 97 " " ALA s 17 " - " VAL e 16 " " ALA s 19 " - " ALA e 18 " " LYS s 23 " - " THR 2 22 " " GLY s 25 " - " GLN e 24 " " VAL s 26 " - " GLY a 25 " " ALA s 29 " - " GLUAA 28 " " ALA s 30 " - " ALA a 29 " " GLY s 31 " - " ALA e 30 " " LEU s 38 " - " VAL 2 37 " " VAL s 40 " - " TYR e 39 " " SER s 42 " - " GLYAA 41 " " GLU s 46 " - " LYS 2 45 " " VAL s 48 " - " GLY e 47 " " HIS s 50 " - " VALAA 49 " " GLY s 51 " - " HIS 2 50 " " ALA s 53 " - " VAL 2 52 " " LYS s 58 " - " GLU a 57 " " LYS s 60 " - " THR e 59 " " GLN s 62 " - " GLU e 61 " " THR s 64 " - " VAL e 63 " " VAL s 66 " - " ASNAA 65 " " VAL s 70 " - " ALA e 69 " " THR s 72 " - " VAL e 71 " " GLY s 73 " - " THR e 72 " " GLN s 79 " - " ALA a 78 " " THR s 81 " - " LYSAA 80 " " GLY s 86 " - " ALAAA 85 " " ILE s 88 " - " SER 2 87 " " ALA s 90 " - " ALA a 89 " " ALA s 91 " - " ALA 2 90 " " LEU t 38 " - " VALAB 37 " " VAL t 40 " - " TYR b 39 " " SER t 42 " - " GLY f 41 " " VAL t 48 " - " GLYAB 47 " " HIS t 50 " - " VALAB 49 " " THR t 59 " - " LYS 3 58 " " GLU t 61 " - " LYSAB 60 " " VAL t 63 " - " GLN f 62 " " THR t 64 " - " VALAB 63 " " ASN t 65 " - " THR 3 64 " " VAL t 66 " - " ASN f 65 " " GLY t 68 " - " GLY b 67 " " VAL t 70 " - " ALA f 69 " " THR t 72 " - " VAL f 71 " " THR t 81 " - " LYS f 80 " " GLY t 84 " - " GLUAB 83 " " SER t 87 " - " GLY b 86 " " ALA t 89 " - " ILE f 88 " " PHE t 94 " - " GLYAB 93 " " LYS t 96 " - " VAL 3 95 " " GLN t 99 " - " ASP f 98 " " VAL u 16 " - " VALAM 15 " " ALA u 18 " - " ALAAM 17 " " ALA u 19 " - " ALA m 18 " " GLY u 25 " - " GLN m 24 " " ALA u 27 " - " VALAU 26 " " ALA u 29 " - " GLU y 28 " " GLY u 31 " - " ALA m 30 " " VAL u 40 " - " TYR m 39 " " VAL u 48 " - " GLY m 47 " " HIS u 50 " - " VAL y 49 " " THR u 59 " - " LYSAU 58 " " LYS u 60 " - " THR m 59 " " GLN u 62 " - " GLU m 61 " " VAL u 63 " - " GLNAU 62 " " VAL u 66 " - " ASN y 65 " " GLY u 68 " - " GLYAM 67 " " VAL u 70 " - " ALA m 69 " " THR u 72 " - " VAL m 71 " " VAL u 74 " - " GLYAU 73 " " LYS u 80 " - " GLNAU 79 " " GLY u 86 " - " ALA y 85 " " THR u 92 " - " ALAAU 91 " " LEU v 38 " - " VALAN 37 " " SER v 42 " - " GLY n 41 " " GLU v 46 " - " LYSAV 45 " " VAL v 48 " - " GLY z 47 " " HIS v 50 " - " VAL z 49 " " ALA v 53 " - " VALAV 52 " " GLU v 57 " - " ALAAV 56 " " GLU v 61 " - " LYS z 60 " " GLN v 62 " - " GLUAV 61 " " VAL v 63 " - " GLN n 62 " " THR v 64 " - " VAL z 63 " " VAL v 66 " - " ASN n 65 " " VAL v 70 " - " ALA n 69 " " THR v 72 " - " VAL n 71 " " THR v 81 " - " LYS n 80 " " GLU v 83 " - " VALAV 82 " " GLY v 84 " - " GLU z 83 " " ALA v 89 " - " ILE n 88 " " PHE v 94 " - " GLY z 93 " " VAL v 95 " - " PHEAN 94 " " LYS v 97 " - " LYSAN 96 " " GLN v 99 " - " ASP n 98 " " VAL w 16 " - " VALAI 15 " " ALA w 18 " - " ALAAI 17 " " GLU w 20 " - " ALAA4 19 " " LYS w 21 " - " GLUAW 20 " " ALA w 27 " - " VALAW 26 " " ALA w 29 " - " GLUAE 28 " " HIS w 50 " - " VALAE 49 " " THR w 59 " - " LYSAW 58 " " GLU w 61 " - " LYSAW 60 " " VAL w 63 " - " GLNAW 62 " " ASN w 65 " - " THRA4 64 " " VAL w 66 " - " ASNAE 65 " " GLY w 67 " - " VALA4 66 " " GLY w 68 " - " GLYAE 67 " " ALA w 69 " - " GLYA4 68 " " VAL w 71 " - " VALA4 70 " " VAL w 74 " - " GLYAW 73 " " THR w 75 " - " VALA4 74 " " ALA w 76 " - " THRA4 75 " " VAL w 77 " - " ALAA4 76 " " ALA w 78 " - " VALA4 77 " " LYS w 80 " - " GLNAW 79 " " VAL w 82 " - " THRA4 81 " " GLY w 86 " - " ALAAE 85 " " THR w 92 " - " ALAAW 91 " " VAL x 37 " - " GLYA5 36 " " LEU x 38 " - " VALAJ 37 " " TYR x 39 " - " LEUA5 38 " " GLY x 41 " - " VALA5 40 " " LYS x 43 " - " SERA5 42 " " THR x 44 " - " LYSA5 43 " " LYS x 45 " - " THRA5 44 " " GLY x 47 " - " GLUA5 46 " " VAL x 48 " - " GLYAF 47 " " VAL x 49 " - " VALA5 48 " " HIS x 50 " - " VALAF 49 " " GLY x 51 " - " HISA5 50 " " VAL x 52 " - " GLYA5 51 " " ALA x 53 " - " VALAX 52 " " THR x 54 " - " ALAA5 53 " " VAL x 55 " - " THRA5 54 " " ALA x 56 " - " VALA5 55 " " GLU x 57 " - " ALAAX 56 " " LYS x 58 " - " GLUA5 57 " " LYS x 60 " - " THRA5 59 " " GLU x 61 " - " LYSAF 60 " " GLN x 62 " - " GLUAX 61 " " THR x 64 " - " VALAF 63 " " GLY x 84 " - " GLUAF 83 " " ALA x 85 " - " GLYA5 84 " " GLY x 86 " - " ALAA5 85 " " ILE x 88 " - " SERA5 87 " " ALA x 90 " - " ALAA5 89 " " ALA x 91 " - " ALAA5 90 " " THR x 92 " - " ALAA5 91 " " GLY x 93 " - " THRA5 92 " " PHE x 94 " - " GLYAF 93 " " VAL x 95 " - " PHEAJ 94 " " LYS x 97 " - " LYSAJ 96 " " VAL y 16 " - " VALAU 15 " " ALA y 17 " - " VAL m 16 " " ALA y 18 " - " ALAAU 17 " " ALA y 19 " - " ALA u 18 " " LYS y 21 " - " GLUAU 20 " " GLY y 25 " - " GLN u 24 " " ALA y 29 " - " GLUAM 28 " " GLY y 31 " - " ALA u 30 " " VAL y 40 " - " TYR u 39 " " VAL y 48 " - " GLY u 47 " " HIS y 50 " - " VALAM 49 " " LYS y 58 " - " GLU m 57 " " LYS y 60 " - " THR u 59 " " GLU y 61 " - " LYSAU 60 " " GLN y 62 " - " GLU u 61 " " VAL y 66 " - " ASNAM 65 " " GLY y 68 " - " GLYAU 67 " " VAL y 70 " - " ALA u 69 " " THR y 72 " - " VAL u 71 " " GLY y 73 " - " THR m 72 " " GLN y 79 " - " ALA m 78 " " GLY y 86 " - " ALAAM 85 " " ALA y 90 " - " ALA m 89 " " VAL z 40 " - " TYR n 39 " " SER z 42 " - " GLY v 41 " " VAL z 48 " - " GLYAN 47 " " GLU z 61 " - " LYSAN 60 " " VAL z 63 " - " GLN v 62 " " THR z 64 " - " VALAN 63 " " VAL z 66 " - " ASN v 65 " " VAL z 70 " - " ALA v 69 " " THR z 72 " - " VAL v 71 " " THR z 81 " - " LYS v 80 " " SER z 87 " - " GLY n 86 " " ALA z 89 " - " ILE v 88 " " PHE z 94 " - " GLYAN 93 " " VAL z 95 " - " PHEAV 94 " " LYS z 97 " - " LYSAV 96 " " GLN z 99 " - " ASP v 98 " " VALA0 16 " - " VALA8 15 " " ALAA0 17 " - " VALA8 16 " " ALAA0 18 " - " ALAA8 17 " " ALAA0 19 " - " ALAA8 18 " " GLUA0 20 " - " ALAA8 19 " " LYSA0 21 " - " GLUA8 20 " " GLYA0 25 " - " GLNA8 24 " " ALAA0 27 " - " VALA8 26 " " ALAA0 29 " - " GLUA8 28 " " GLYA0 31 " - " ALAA8 30 " " VALA0 40 " - " TYRA8 39 " " SERA0 42 " - " GLYA8 41 " " VALA0 48 " - " GLYA8 47 " " HISA0 50 " - " VALA8 49 " " LYSA0 58 " - " GLUA8 57 " " THRA0 59 " - " LYSA8 58 " " LYSA0 60 " - " THRA8 59 " " GLUA0 61 " - " LYSA8 60 " " GLNA0 62 " - " GLUA8 61 " " VALA0 63 " - " GLNA8 62 " " THRA0 64 " - " VALA8 63 " " ASNA0 65 " - " THRA8 64 " " VALA0 66 " - " ASNA8 65 " " GLYA0 67 " - " VALA8 66 " " GLYA0 68 " - " GLYA8 67 " " ALAA0 69 " - " GLYA8 68 " " VALA0 70 " - " ALAA8 69 " " VALA0 71 " - " VALA8 70 " " THRA0 72 " - " VALA8 71 " " GLYA0 73 " - " THRA8 72 " " VALA0 74 " - " GLYA8 73 " " THRA0 75 " - " VALA8 74 " " ALAA0 76 " - " THRA8 75 " " VALA0 77 " - " ALAA8 76 " " ALAA0 78 " - " VALA8 77 " " GLNA0 79 " - " ALAA8 78 " " LYSA0 80 " - " GLNA8 79 " " THRA0 81 " - " LYSA8 80 " " VALA0 82 " - " THRA8 81 " " GLYA0 86 " - " ALAA8 85 " " ALAA0 90 " - " ALAA8 89 " " THRA0 92 " - " ALAA8 91 " " VALA1 37 " - " GLYA9 36 " " LEUA1 38 " - " VALA9 37 " " TYRA1 39 " - " LEUA9 38 " " VALA1 40 " - " TYRA9 39 " " GLYA1 41 " - " VALA9 40 " " SERA1 42 " - " GLYA9 41 " " LYSA1 43 " - " SERA9 42 " " THRA1 44 " - " LYSA9 43 " " LYSA1 45 " - " THRA9 44 " " GLUA1 46 " - " LYSA9 45 " " GLYA1 47 " - " GLUA9 46 " " VALA1 48 " - " GLYA9 47 " " VALA1 49 " - " VALA9 48 " " HISA1 50 " - " VALA9 49 " " GLYA1 51 " - " HISA9 50 " " VALA1 52 " - " GLYA9 51 " " ALAA1 53 " - " VALA9 52 " " THRA1 54 " - " ALAA9 53 " " VALA1 55 " - " THRA9 54 " " ALAA1 56 " - " VALA9 55 " " GLUA1 57 " - " ALAA9 56 " " LYSA1 58 " - " GLUA9 57 " " THRA1 59 " - " LYSA9 58 " " LYSA1 60 " - " THRA9 59 " " GLUA1 61 " - " LYSA9 60 " " GLNA1 62 " - " GLUA9 61 " " VALA1 63 " - " GLNA9 62 " " THRA1 64 " - " VALA9 63 " " VALA1 66 " - " ASNA9 65 " " VALA1 70 " - " ALAA9 69 " " THRA1 72 " - " VALA9 71 " " THRA1 81 " - " LYSA9 80 " " GLUA1 83 " - " VALA9 82 " " GLYA1 84 " - " GLUA9 83 " " ALAA1 85 " - " GLYA9 84 " " GLYA1 86 " - " ALAA9 85 " " SERA1 87 " - " GLYA9 86 " " ILEA1 88 " - " SERA9 87 " " ALAA1 89 " - " ILEA9 88 " " ALAA1 90 " - " ALAA9 89 " " ALAA1 91 " - " ALAA9 90 " " THRA1 92 " - " ALAA9 91 " " GLYA1 93 " - " THRA9 92 " " PHEA1 94 " - " GLYA9 93 " " VALA1 95 " - " PHEA9 94 " " LYSA1 97 " - " LYSA9 96 " " GLNA1 99 " - " ASPA9 98 " " VALA2 15 " - " GLYAQ 14 " " ALAA2 17 " - " VALAQ 16 " " ALAA2 19 " - " ALAAY 18 " " LYSA2 21 " - " GLUAY 20 " " THRA2 22 " - " LYSAQ 21 " " LYSA2 23 " - " THRAQ 22 " " GLNA2 24 " - " LYSAQ 23 " " GLYA2 25 " - " GLNAY 24 " " VALA2 26 " - " GLYAY 25 " " GLUA2 28 " - " ALAAQ 27 " " ALAA2 30 " - " ALAAY 29 " " GLYA2 31 " - " ALAAY 30 " " LYSA2 32 " - " GLYAQ 31 " " THRA2 33 " - " LYSAQ 32 " " LYSA2 34 " - " THRAQ 33 " " GLUA2 35 " - " LYSAQ 34 " " GLYA2 36 " - " GLUAQ 35 " " VALA2 37 " - " GLYAQ 36 " " LEUA2 38 " - " VALAQ 37 " " TYRA2 39 " - " LEUAQ 38 " " VALA2 40 " - " TYRAY 39 " " GLYA2 41 " - " VALAQ 40 " " SERA2 42 " - " GLYAY 41 " " LYSA2 43 " - " SERAQ 42 " " THRA2 44 " - " LYSAQ 43 " " LYSA2 45 " - " THRAQ 44 " " GLUA2 46 " - " LYSAQ 45 " " GLYA2 47 " - " GLUAQ 46 " " VALA2 48 " - " GLYAY 47 " " VALA2 49 " - " VALAQ 48 " " GLYA2 51 " - " HISAQ 50 " " VALA2 52 " - " GLYAQ 51 " " ALAA2 53 " - " VALAQ 52 " " THRA2 54 " - " ALAAQ 53 " " VALA2 55 " - " THRAQ 54 " " ALAA2 56 " - " VALAQ 55 " " GLUA2 57 " - " ALAAQ 56 " " LYSA2 58 " - " GLUAY 57 " " LYSA2 60 " - " THRAY 59 " " GLNA2 62 " - " GLUAY 61 " " THRA2 64 " - " VALAY 63 " " VALA2 70 " - " ALAAY 69 " " THRA2 72 " - " VALAY 71 " " GLYA2 73 " - " THRAQ 72 " " GLNA2 79 " - " ALAAQ 78 " " THRA2 81 " - " LYSAQ 80 " " GLUA2 83 " - " VALAQ 82 " " GLYA2 84 " - " GLUAQ 83 " " ALAA2 85 " - " GLYAQ 84 " " SERA2 87 " - " GLYAQ 86 " " ILEA2 88 " - " SERAQ 87 " " ALAA2 89 " - " ILEAQ 88 " " ALAA2 90 " - " ALAAQ 89 " " ALAA2 91 " - " ALAAQ 90 " " THRA2 92 " - " ALAAY 91 " " GLYA2 93 " - " THRAQ 92 " " VALA3 40 " - " TYRAZ 39 " " THRA3 59 " - " LYSAR 58 " " VALA3 63 " - " GLNAZ 62 " " ASNA3 65 " - " THRAR 64 " " VALA3 66 " - " ASNAZ 65 " " GLYA3 67 " - " VALAR 66 " " GLYA3 68 " - " GLYAR 67 " " ALAA3 69 " - " GLYAR 68 " " VALA3 70 " - " ALAAZ 69 " " VALA3 71 " - " VALAR 70 " " THRA3 72 " - " VALAZ 71 " " GLYA3 73 " - " THRAR 72 " " VALA3 74 " - " GLYAR 73 " " THRA3 75 " - " VALAR 74 " " ALAA3 76 " - " THRAR 75 " " VALA3 77 " - " ALAAR 76 " " ALAA3 78 " - " VALAR 77 " " GLNA3 79 " - " ALAAR 78 " " LYSA3 80 " - " GLNAR 79 " " THRA3 81 " - " LYSAZ 80 " " VALA3 82 " - " THRAR 81 " " GLUA3 83 " - " VALAZ 82 " " SERA3 87 " - " GLYAZ 86 " " ALAA3 89 " - " ILEAZ 88 " " LYSA3 96 " - " VALAR 95 " " ASPA3 98 " - " LYSAR 97 " " GLNA3 99 " - " ASPAZ 98 " " VALA4 15 " - " GLY w 14 " " ALAA4 17 " - " VALAW 16 " " ALAA4 19 " - " ALAAW 18 " " THRA4 22 " - " LYS w 21 " " LYSA4 23 " - " THRAE 22 " " GLNA4 24 " - " LYS w 23 " " GLYA4 25 " - " GLNAW 24 " " VALA4 26 " - " GLYAI 25 " " GLUA4 28 " - " ALAAE 27 " " ALAA4 30 " - " ALAAI 29 " " GLYA4 31 " - " ALAAW 30 " " LYSA4 32 " - " GLYAI 31 " " THRA4 33 " - " LYS w 32 " " LYSA4 34 " - " THR w 33 " " GLUA4 35 " - " LYS w 34 " " GLYA4 36 " - " GLU w 35 " " VALA4 37 " - " GLY w 36 " " LEUA4 38 " - " VALAE 37 " " TYRA4 39 " - " LEU w 38 " " VALA4 40 " - " TYRAW 39 " " GLYA4 41 " - " VAL w 40 " " SERA4 42 " - " GLYAW 41 " " LYSA4 43 " - " SER w 42 " " THRA4 44 " - " LYS w 43 " " LYSA4 45 " - " THR w 44 " " GLUA4 46 " - " LYSAE 45 " " GLYA4 47 " - " GLU w 46 " " VALA4 48 " - " GLYAW 47 " " VALA4 49 " - " VAL w 48 " " GLYA4 51 " - " HISAE 50 " " VALA4 52 " - " GLY w 51 " " ALAA4 53 " - " VALAE 52 " " THRA4 54 " - " ALA w 53 " " VALA4 55 " - " THR w 54 " " ALAA4 56 " - " VAL w 55 " " GLUA4 57 " - " ALA w 56 " " LYSA4 58 " - " GLUAI 57 " " LYSA4 60 " - " THRAW 59 " " GLNA4 62 " - " GLUAW 61 " " THRA4 64 " - " VALAW 63 " " VALA4 70 " - " ALAAW 69 " " THRA4 72 " - " VALAW 71 " " GLYA4 73 " - " THRAW 72 " " GLNA4 79 " - " ALAAI 78 " " THRA4 81 " - " LYS w 80 " " GLUA4 83 " - " VAL w 82 " " GLYA4 84 " - " GLU w 83 " " ALAA4 85 " - " GLY w 84 " " SERA4 87 " - " GLY w 86 " " ILEA4 88 " - " SERAE 87 " " ALAA4 89 " - " ILE w 88 " " ALAA4 90 " - " ALAAI 89 " " ALAA4 91 " - " ALAAE 90 " " GLYA4 93 " - " THR w 92 " " VALA5 40 " - " TYRAJ 39 " " HISA5 50 " - " VALAX 49 " " THRA5 59 " - " LYSAF 58 " " VALA5 63 " - " GLNAX 62 " " ASNA5 65 " - " THRAF 64 " " VALA5 66 " - " ASNAX 65 " " GLYA5 67 " - " VAL x 66 " " GLYA5 68 " - " GLYAJ 67 " " ALAA5 69 " - " GLY x 68 " " VALA5 70 " - " ALAAX 69 " " VALA5 71 " - " VAL x 70 " " THRA5 72 " - " VALAX 71 " " GLYA5 73 " - " THR x 72 " " VALA5 74 " - " GLY x 73 " " THRA5 75 " - " VAL x 74 " " ALAA5 76 " - " THR x 75 " " VALA5 77 " - " ALA x 76 " " ALAA5 78 " - " VAL x 77 " " GLNA5 79 " - " ALA x 78 " " LYSA5 80 " - " GLN x 79 " " THRA5 81 " - " LYSAX 80 " " VALA5 82 " - " THR x 81 " " GLUA5 83 " - " VALAX 82 " " SERA5 87 " - " GLYAJ 86 " " ALAA5 89 " - " ILEAX 88 " " LYSA5 96 " - " VALAF 95 " " ASPA5 98 " - " LYS x 97 " " VALA6 15 " - " GLYAG 14 " " ALAA6 17 " - " VALAO 16 " " ALAA6 19 " - " ALAAS 18 " " LYSA6 21 " - " GLUAS 20 " " THRA6 22 " - " LYSAG 21 " " LYSA6 23 " - " THRAG 22 " " GLNA6 24 " - " LYSAG 23 " " GLYA6 25 " - " GLNAS 24 " " VALA6 26 " - " GLYAO 25 " " GLUA6 28 " - " ALAAG 27 " " ALAA6 30 " - " ALAAS 29 " " GLYA6 31 " - " ALAAS 30 " " LYSA6 32 " - " GLYAO 31 " " THRA6 33 " - " LYSAG 32 " " LYSA6 34 " - " THRAG 33 " " GLUA6 35 " - " LYSAG 34 " " GLYA6 36 " - " GLUAG 35 " " VALA6 37 " - " GLYAG 36 " " LEUA6 38 " - " VALAG 37 " " TYRA6 39 " - " LEUAG 38 " " VALA6 40 " - " TYRAS 39 " " GLYA6 41 " - " VALAG 40 " " SERA6 42 " - " GLYAS 41 " " LYSA6 43 " - " SERAG 42 " " THRA6 44 " - " LYSAG 43 " " LYSA6 45 " - " THRAG 44 " " GLUA6 46 " - " LYSAG 45 " " GLYA6 47 " - " GLUAG 46 " " VALA6 48 " - " GLYAS 47 " " VALA6 49 " - " VALAG 48 " " GLYA6 51 " - " HISAG 50 " " VALA6 52 " - " GLYAG 51 " " ALAA6 53 " - " VALAG 52 " " THRA6 54 " - " ALAAG 53 " " VALA6 55 " - " THRAG 54 " " ALAA6 56 " - " VALAG 55 " " GLUA6 57 " - " ALAAG 56 " " LYSA6 58 " - " GLUAO 57 " " LYSA6 60 " - " THRAS 59 " " GLNA6 62 " - " GLUAS 61 " " THRA6 64 " - " VALAS 63 " " VALA6 70 " - " ALAAS 69 " " THRA6 72 " - " VALAS 71 " " GLYA6 73 " - " THRAS 72 " " GLNA6 79 " - " ALAAO 78 " " THRA6 81 " - " LYSAG 80 " " GLUA6 83 " - " VALAG 82 " " GLYA6 84 " - " GLUAG 83 " " ALAA6 85 " - " GLYAG 84 " " SERA6 87 " - " GLYAG 86 " " ILEA6 88 " - " SERAG 87 " " ALAA6 89 " - " ILEAG 88 " " ALAA6 90 " - " ALAAO 89 " " ALAA6 91 " - " ALAAG 90 " " THRA6 92 " - " ALAAS 91 " " GLYA6 93 " - " THRAG 92 " " VALA7 40 " - " TYRAP 39 " " THRA7 59 " - " LYSAH 58 " " VALA7 63 " - " GLNAT 62 " " ASNA7 65 " - " THRAH 64 " " VALA7 66 " - " ASNAT 65 " " GLYA7 67 " - " VALAH 66 " " GLYA7 68 " - " GLYAP 67 " " ALAA7 69 " - " GLYAH 68 " " VALA7 70 " - " ALAAT 69 " " VALA7 71 " - " VALAH 70 " " THRA7 72 " - " VALAT 71 " " GLYA7 73 " - " THRAH 72 " " VALA7 74 " - " GLYAH 73 " " THRA7 75 " - " VALAH 74 " " ALAA7 76 " - " THRAH 75 " " VALA7 77 " - " ALAAH 76 " " ALAA7 78 " - " VALAH 77 " " GLNA7 79 " - " ALAAH 78 " " LYSA7 80 " - " GLNAH 79 " " THRA7 81 " - " LYSAT 80 " " VALA7 82 " - " THRAH 81 " " GLUA7 83 " - " VALAT 82 " " SERA7 87 " - " GLYAP 86 " " ALAA7 89 " - " ILEAT 88 " " LYSA7 96 " - " VALAH 95 " " ASPA7 98 " - " LYSAH 97 " " GLNA7 99 " - " ASPAT 98 " " VALA8 15 " - " GLYA0 14 " " ALAA8 17 " - " VALA0 16 " " ALAA8 19 " - " ALAA0 18 " " LYSA8 21 " - " GLUA0 20 " " THRA8 22 " - " LYSA0 21 " " LYSA8 23 " - " THRA0 22 " " GLNA8 24 " - " LYSA0 23 " " GLYA8 25 " - " GLNA0 24 " " VALA8 26 " - " GLYA0 25 " " GLUA8 28 " - " ALAA0 27 " " ALAA8 29 " - " GLUA0 28 " " ALAA8 30 " - " ALAA0 29 " " GLYA8 31 " - " ALAA0 30 " " LYSA8 32 " - " GLYA0 31 " " THRA8 33 " - " LYSA0 32 " " LYSA8 34 " - " THRA0 33 " " GLUA8 35 " - " LYSA0 34 " " GLYA8 36 " - " GLUA0 35 " " VALA8 37 " - " GLYA0 36 " " LEUA8 38 " - " VALA0 37 " " TYRA8 39 " - " LEUA0 38 " " VALA8 40 " - " TYRA0 39 " " GLYA8 41 " - " VALA0 40 " " SERA8 42 " - " GLYA0 41 " " LYSA8 43 " - " SERA0 42 " " THRA8 44 " - " LYSA0 43 " " LYSA8 45 " - " THRA0 44 " " GLUA8 46 " - " LYSA0 45 " " GLYA8 47 " - " GLUA0 46 " " VALA8 48 " - " GLYA0 47 " " VALA8 49 " - " VALA0 48 " " HISA8 50 " - " VALA0 49 " " GLYA8 51 " - " HISA0 50 " " VALA8 52 " - " GLYA0 51 " " ALAA8 53 " - " VALA0 52 " " THRA8 54 " - " ALAA0 53 " " VALA8 55 " - " THRA0 54 " " ALAA8 56 " - " VALA0 55 " " GLUA8 57 " - " ALAA0 56 " " LYSA8 58 " - " GLUA0 57 " " LYSA8 60 " - " THRA0 59 " " GLNA8 62 " - " GLUA0 61 " " THRA8 64 " - " VALA0 63 " " VALA8 66 " - " ASNA0 65 " " VALA8 70 " - " ALAA0 69 " " THRA8 72 " - " VALA0 71 " " GLYA8 73 " - " THRA0 72 " " GLNA8 79 " - " ALAA0 78 " " THRA8 81 " - " LYSA0 80 " " GLUA8 83 " - " VALA0 82 " " GLYA8 84 " - " GLUA0 83 " " ALAA8 85 " - " GLYA0 84 " " GLYA8 86 " - " ALAA0 85 " " SERA8 87 " - " GLYA0 86 " " ILEA8 88 " - " SERA0 87 " " ALAA8 89 " - " ILEA0 88 " " ALAA8 90 " - " ALAA0 89 " " ALAA8 91 " - " ALAA0 90 " " THRA8 92 " - " ALAA0 91 " " GLYA8 93 " - " THRA0 92 " " LEUA9 38 " - " VALA1 37 " " VALA9 40 " - " TYRA1 39 " " SERA9 42 " - " GLYA1 41 " " VALA9 48 " - " GLYA1 47 " " HISA9 50 " - " VALA1 49 " " THRA9 59 " - " LYSA1 58 " " GLUA9 61 " - " LYSA1 60 " " VALA9 63 " - " GLNA1 62 " " ASNA9 65 " - " THRA1 64 " " VALA9 66 " - " ASNA1 65 " " GLYA9 67 " - " VALA1 66 " " GLYA9 68 " - " GLYA1 67 " " ALAA9 69 " - " GLYA1 68 " " VALA9 70 " - " ALAA1 69 " " VALA9 71 " - " VALA1 70 " " THRA9 72 " - " VALA1 71 " " GLYA9 73 " - " THRA1 72 " " VALA9 74 " - " GLYA1 73 " " THRA9 75 " - " VALA1 74 " " ALAA9 76 " - " THRA1 75 " " VALA9 77 " - " ALAA1 76 " " ALAA9 78 " - " VALA1 77 " " GLNA9 79 " - " ALAA1 78 " " LYSA9 80 " - " GLNA1 79 " " THRA9 81 " - " LYSA1 80 " " VALA9 82 " - " THRA1 81 " " GLUA9 83 " - " VALA1 82 " " SERA9 87 " - " GLYA1 86 " " ALAA9 89 " - " ILEA1 88 " " PHEA9 94 " - " GLYA1 93 " " LYSA9 96 " - " VALA1 95 " " ASPA9 98 " - " LYSA1 97 " " GLNA9 99 " - " ASPA1 98 " " VALAA 15 " - " GLY 2 14 " " ALAAA 17 " - " VAL s 16 " " ALAAA 19 " - " ALA s 18 " " THRAA 22 " - " LYS 2 21 " " LYSAA 23 " - " THR a 22 " " GLNAA 24 " - " LYS 2 23 " " GLYAA 25 " - " GLN s 24 " " VALAA 26 " - " GLY e 25 " " GLUAA 28 " - " ALA a 27 " " ALAAA 30 " - " ALA e 29 " " GLYAA 31 " - " ALA s 30 " " LYSAA 32 " - " GLY e 31 " " THRAA 33 " - " LYS 2 32 " " LYSAA 34 " - " THR 2 33 " " GLUAA 35 " - " LYS 2 34 " " GLYAA 36 " - " GLU 2 35 " " VALAA 37 " - " GLY 2 36 " " LEUAA 38 " - " VAL a 37 " " TYRAA 39 " - " LEU 2 38 " " VALAA 40 " - " TYR s 39 " " GLYAA 41 " - " VAL 2 40 " " SERAA 42 " - " GLY s 41 " " LYSAA 43 " - " SER 2 42 " " THRAA 44 " - " LYS 2 43 " " LYSAA 45 " - " THR 2 44 " " GLUAA 46 " - " LYS a 45 " " GLYAA 47 " - " GLU 2 46 " " VALAA 48 " - " GLY s 47 " " VALAA 49 " - " VAL 2 48 " " GLYAA 51 " - " HIS a 50 " " VALAA 52 " - " GLY 2 51 " " ALAAA 53 " - " VAL a 52 " " THRAA 54 " - " ALA 2 53 " " VALAA 55 " - " THR 2 54 " " ALAAA 56 " - " VAL 2 55 " " GLUAA 57 " - " ALA 2 56 " " LYSAA 58 " - " GLU e 57 " " LYSAA 60 " - " THR s 59 " " GLNAA 62 " - " GLU s 61 " " THRAA 64 " - " VAL s 63 " " VALAA 70 " - " ALA s 69 " " THRAA 72 " - " VAL s 71 " " GLYAA 73 " - " THR s 72 " " GLNAA 79 " - " ALA e 78 " " THRAA 81 " - " LYS 2 80 " " GLUAA 83 " - " VAL 2 82 " " GLYAA 84 " - " GLU 2 83 " " ALAAA 85 " - " GLY 2 84 " " SERAA 87 " - " GLY 2 86 " " ILEAA 88 " - " SER a 87 " " ALAAA 89 " - " ILE 2 88 " " ALAAA 90 " - " ALA e 89 " " ALAAA 91 " - " ALA a 90 " " GLYAA 93 " - " THR 2 92 " " VALAB 40 " - " TYR f 39 " " HISAB 50 " - " VAL t 49 " " THRAB 59 " - " LYS b 58 " " VALAB 63 " - " GLN t 62 " " ASNAB 65 " - " THR b 64 " " VALAB 66 " - " ASN t 65 " " GLYAB 67 " - " VAL 3 66 " " GLYAB 68 " - " GLY f 67 " " ALAAB 69 " - " GLY 3 68 " " VALAB 70 " - " ALA t 69 " " VALAB 71 " - " VAL 3 70 " " THRAB 72 " - " VAL t 71 " " GLYAB 73 " - " THR 3 72 " " VALAB 74 " - " GLY 3 73 " " THRAB 75 " - " VAL 3 74 " " ALAAB 76 " - " THR 3 75 " " VALAB 77 " - " ALA 3 76 " " ALAAB 78 " - " VAL 3 77 " " GLNAB 79 " - " ALA 3 78 " " LYSAB 80 " - " GLN 3 79 " " THRAB 81 " - " LYS t 80 " " VALAB 82 " - " THR 3 81 " " GLUAB 83 " - " VAL t 82 " " SERAB 87 " - " GLY f 86 " " ALAAB 89 " - " ILE t 88 " " LYSAB 96 " - " VAL b 95 " " ASPAB 98 " - " LYS 3 97 " " ALAAC 17 " - " VAL o 16 " " ALAAC 19 " - " ALA o 18 " " LYSAC 23 " - " THR c 22 " " GLYAC 25 " - " GLN o 24 " " VALAC 26 " - " GLY k 25 " " ALAAC 29 " - " GLUAK 28 " " ALAAC 30 " - " ALA k 29 " " GLYAC 31 " - " ALA o 30 " " LEUAC 38 " - " VAL c 37 " " VALAC 40 " - " TYR o 39 " " SERAC 42 " - " GLYAK 41 " " GLUAC 46 " - " LYS c 45 " " VALAC 48 " - " GLY o 47 " " HISAC 50 " - " VALAK 49 " " GLYAC 51 " - " HIS c 50 " " ALAAC 53 " - " VAL c 52 " " LYSAC 58 " - " GLU k 57 " " LYSAC 60 " - " THR o 59 " " GLNAC 62 " - " GLU o 61 " " THRAC 64 " - " VAL o 63 " " VALAC 66 " - " ASNAK 65 " " VALAC 70 " - " ALA o 69 " " THRAC 72 " - " VAL o 71 " " GLYAC 73 " - " THR o 72 " " GLNAC 79 " - " ALA k 78 " " THRAC 81 " - " LYSAK 80 " " GLYAC 86 " - " ALAAK 85 " " ILEAC 88 " - " SER c 87 " " ALAAC 90 " - " ALA k 89 " " ALAAC 91 " - " ALA c 90 " " LEUAD 38 " - " VALAL 37 " " VALAD 40 " - " TYR l 39 " " SERAD 42 " - " GLY p 41 " " VALAD 48 " - " GLYAL 47 " " HISAD 50 " - " VALAL 49 " " THRAD 59 " - " LYS d 58 " " GLUAD 61 " - " LYSAL 60 " " VALAD 63 " - " GLN p 62 " " THRAD 64 " - " VALAL 63 " " ASNAD 65 " - " THR d 64 " " VALAD 66 " - " ASN p 65 " " GLYAD 68 " - " GLY l 67 " " VALAD 70 " - " ALA p 69 " " THRAD 72 " - " VAL p 71 " " THRAD 81 " - " LYS p 80 " " GLYAD 84 " - " GLUAL 83 " " SERAD 87 " - " GLY l 86 " " ALAAD 89 " - " ILE p 88 " " PHEAD 94 " - " GLYAL 93 " " LYSAD 96 " - " VAL d 95 " " GLNAD 99 " - " ASP p 98 " " VALAE 16 " - " VALAW 15 " " ALAAE 18 " - " ALAAW 17 " " ALAAE 19 " - " ALA w 18 " " GLYAE 25 " - " GLN w 24 " " ALAAE 27 " - " VALA4 26 " " ALAAE 29 " - " GLUAI 28 " " GLYAE 31 " - " ALA w 30 " " VALAE 40 " - " TYR w 39 " " VALAE 48 " - " GLY w 47 " " HISAE 50 " - " VALAI 49 " " THRAE 59 " - " LYSA4 58 " " LYSAE 60 " - " THR w 59 " " GLNAE 62 " - " GLU w 61 " " VALAE 63 " - " GLNA4 62 " " VALAE 66 " - " ASNAI 65 " " GLYAE 68 " - " GLYAW 67 " " VALAE 70 " - " ALA w 69 " " THRAE 72 " - " VAL w 71 " " VALAE 74 " - " GLYA4 73 " " LYSAE 80 " - " GLNA4 79 " " GLYAE 86 " - " ALAAI 85 " " THRAE 92 " - " ALAA4 91 " " LEUAF 38 " - " VALAX 37 " " SERAF 42 " - " GLY x 41 " " GLUAF 46 " - " LYSA5 45 " " VALAF 48 " - " GLYAJ 47 " " HISAF 50 " - " VALAJ 49 " " ALAAF 53 " - " VALA5 52 " " GLUAF 57 " - " ALAA5 56 " " GLUAF 61 " - " LYSAJ 60 " " GLNAF 62 " - " GLUA5 61 " " VALAF 63 " - " GLN x 62 " " THRAF 64 " - " VALAJ 63 " " VALAF 66 " - " ASN x 65 " " VALAF 70 " - " ALA x 69 " " THRAF 72 " - " VAL x 71 " " THRAF 81 " - " LYS x 80 " " GLUAF 83 " - " VALA5 82 " " GLYAF 84 " - " GLUAJ 83 " " ALAAF 89 " - " ILE x 88 " " PHEAF 94 " - " GLYAJ 93 " " VALAF 95 " - " PHEAX 94 " " LYSAF 97 " - " LYSAX 96 " " GLNAF 99 " - " ASP x 98 " " VALAG 16 " - " VALAS 15 " " ALAAG 18 " - " ALAAS 17 " " GLUAG 20 " - " ALAA6 19 " " ALAAG 27 " - " VALA6 26 " " ALAAG 29 " - " GLUAO 28 " " HISAG 50 " - " VALAO 49 " " THRAG 59 " - " LYSA6 58 " " GLUAG 61 " - " LYSA6 60 " " VALAG 63 " - " GLNA6 62 " " ASNAG 65 " - " THRA6 64 " " VALAG 66 " - " ASNAO 65 " " GLYAG 67 " - " VALA6 66 " " GLYAG 68 " - " GLYAO 67 " " ALAAG 69 " - " GLYA6 68 " " VALAG 71 " - " VALA6 70 " " THRAG 75 " - " VALA6 74 " " ALAAG 76 " - " THRA6 75 " " VALAG 77 " - " ALAA6 76 " " ALAAG 78 " - " VALA6 77 " " LYSAG 80 " - " GLNA6 79 " " VALAG 82 " - " THRA6 81 " " GLYAG 86 " - " ALAAO 85 " " THRAG 92 " - " ALAA6 91 " " VALAH 37 " - " GLYA7 36 " " LEUAH 38 " - " VALAT 37 " " TYRAH 39 " - " LEUA7 38 " " GLYAH 41 " - " VALA7 40 " " LYSAH 43 " - " SERA7 42 " " THRAH 44 " - " LYSA7 43 " " LYSAH 45 " - " THRA7 44 " " GLUAH 46 " - " LYSA7 45 " " GLYAH 47 " - " GLUA7 46 " " VALAH 48 " - " GLYAP 47 " " VALAH 49 " - " VALA7 48 " " HISAH 50 " - " VALAP 49 " " GLYAH 51 " - " HISA7 50 " " VALAH 52 " - " GLYA7 51 " " ALAAH 53 " - " VALA7 52 " " THRAH 54 " - " ALAA7 53 " " VALAH 55 " - " THRA7 54 " " ALAAH 56 " - " VALA7 55 " " GLUAH 57 " - " ALAA7 56 " " LYSAH 58 " - " GLUA7 57 " " LYSAH 60 " - " THRA7 59 " " GLUAH 61 " - " LYSAP 60 " " GLNAH 62 " - " GLUA7 61 " " THRAH 64 " - " VALAP 63 " " GLUAH 83 " - " VALA7 82 " " GLYAH 84 " - " GLUAP 83 " " ALAAH 85 " - " GLYA7 84 " " GLYAH 86 " - " ALAA7 85 " " ILEAH 88 " - " SERA7 87 " " ALAAH 90 " - " ALAA7 89 " " ALAAH 91 " - " ALAA7 90 " " THRAH 92 " - " ALAA7 91 " " GLYAH 93 " - " THRA7 92 " " PHEAH 94 " - " GLYAP 93 " " VALAH 95 " - " PHEAT 94 " " LYSAH 97 " - " LYSAT 96 " " VALAI 16 " - " VALA4 15 " " ALAAI 17 " - " VAL w 16 " " ALAAI 18 " - " ALAA4 17 " " ALAAI 19 " - " ALAAE 18 " " LYSAI 21 " - " GLUA4 20 " " GLYAI 25 " - " GLNAE 24 " " ALAAI 29 " - " GLUAW 28 " " GLYAI 31 " - " ALAAE 30 " " VALAI 40 " - " TYRAE 39 " " VALAI 48 " - " GLYAE 47 " " HISAI 50 " - " VALAW 49 " " LYSAI 58 " - " GLU w 57 " " LYSAI 60 " - " THRAE 59 " " GLUAI 61 " - " LYSA4 60 " " GLNAI 62 " - " GLUAE 61 " " VALAI 66 " - " ASNAW 65 " " GLYAI 68 " - " GLYA4 67 " " VALAI 70 " - " ALAAE 69 " " THRAI 72 " - " VALAE 71 " " GLYAI 73 " - " THR w 72 " " GLNAI 79 " - " ALA w 78 " " GLYAI 86 " - " ALAAW 85 " " ALAAI 90 " - " ALA w 89 " " VALAJ 40 " - " TYR x 39 " " SERAJ 42 " - " GLYAF 41 " " VALAJ 48 " - " GLYAX 47 " " GLUAJ 61 " - " LYSAX 60 " " VALAJ 63 " - " GLNAF 62 " " THRAJ 64 " - " VALAX 63 " " VALAJ 66 " - " ASNAF 65 " " VALAJ 70 " - " ALAAF 69 " " THRAJ 72 " - " VALAF 71 " " THRAJ 81 " - " LYSAF 80 " " SERAJ 87 " - " GLY x 86 " " ALAAJ 89 " - " ILEAF 88 " " PHEAJ 94 " - " GLYAX 93 " " VALAJ 95 " - " PHEA5 94 " " LYSAJ 97 " - " LYSA5 96 " " GLNAJ 99 " - " ASPAF 98 " " VALAK 15 " - " GLY c 14 " " ALAAK 17 " - " VALAC 16 " " ALAAK 19 " - " ALAAC 18 " " THRAK 22 " - " LYS c 21 " " LYSAK 23 " - " THR k 22 " " GLNAK 24 " - " LYS c 23 " " GLYAK 25 " - " GLNAC 24 " " VALAK 26 " - " GLY o 25 " " GLUAK 28 " - " ALA k 27 " " ALAAK 30 " - " ALA o 29 " " GLYAK 31 " - " ALAAC 30 " " LYSAK 32 " - " GLY o 31 " " THRAK 33 " - " LYS c 32 " " LYSAK 34 " - " THR c 33 " " GLUAK 35 " - " LYS c 34 " " GLYAK 36 " - " GLU c 35 " " VALAK 37 " - " GLY c 36 " " LEUAK 38 " - " VAL k 37 " " TYRAK 39 " - " LEU c 38 " " VALAK 40 " - " TYRAC 39 " " GLYAK 41 " - " VAL c 40 " " SERAK 42 " - " GLYAC 41 " " LYSAK 43 " - " SER c 42 " " THRAK 44 " - " LYS c 43 " " LYSAK 45 " - " THR c 44 " " GLUAK 46 " - " LYS k 45 " " GLYAK 47 " - " GLU c 46 " " VALAK 48 " - " GLYAC 47 " " VALAK 49 " - " VAL c 48 " " GLYAK 51 " - " HIS k 50 " " VALAK 52 " - " GLY c 51 " " ALAAK 53 " - " VAL k 52 " " THRAK 54 " - " ALA c 53 " " VALAK 55 " - " THR c 54 " " ALAAK 56 " - " VAL c 55 " " GLUAK 57 " - " ALA c 56 " " LYSAK 58 " - " GLU o 57 " " LYSAK 60 " - " THRAC 59 " " GLNAK 62 " - " GLUAC 61 " " THRAK 64 " - " VALAC 63 " " VALAK 70 " - " ALAAC 69 " " THRAK 72 " - " VALAC 71 " " GLYAK 73 " - " THRAC 72 " " GLNAK 79 " - " ALA o 78 " " THRAK 81 " - " LYS c 80 " " GLUAK 83 " - " VAL c 82 " " GLYAK 84 " - " GLU c 83 " " ALAAK 85 " - " GLY c 84 " " SERAK 87 " - " GLY c 86 " " ILEAK 88 " - " SER k 87 " " ALAAK 89 " - " ILE c 88 " " ALAAK 90 " - " ALA o 89 " " ALAAK 91 " - " ALA k 90 " " GLYAK 93 " - " THR c 92 " " VALAL 40 " - " TYR p 39 " " HISAL 50 " - " VALAD 49 " " THRAL 59 " - " LYS l 58 " " VALAL 63 " - " GLNAD 62 " " ASNAL 65 " - " THR l 64 " " VALAL 66 " - " ASNAD 65 " " GLYAL 67 " - " VAL d 66 " " GLYAL 68 " - " GLY p 67 " " ALAAL 69 " - " GLY d 68 " " VALAL 70 " - " ALAAD 69 " " VALAL 71 " - " VAL d 70 " " THRAL 72 " - " VALAD 71 " " GLYAL 73 " - " THR d 72 " " VALAL 74 " - " GLY d 73 " " THRAL 75 " - " VAL d 74 " " ALAAL 76 " - " THR d 75 " " VALAL 77 " - " ALA d 76 " " ALAAL 78 " - " VAL d 77 " " GLNAL 79 " - " ALA d 78 " " LYSAL 80 " - " GLN d 79 " " THRAL 81 " - " LYSAD 80 " " VALAL 82 " - " THR d 81 " " GLUAL 83 " - " VALAD 82 " " SERAL 87 " - " GLY p 86 " " ALAAL 89 " - " ILEAD 88 " " LYSAL 96 " - " VAL l 95 " " ASPAL 98 " - " LYS d 97 " " ALAAM 17 " - " VAL y 16 " " ALAAM 19 " - " ALA y 18 " " LYSAM 23 " - " THR m 22 " " GLYAM 25 " - " GLN y 24 " " VALAM 26 " - " GLY u 25 " " ALAAM 29 " - " GLUAU 28 " " ALAAM 30 " - " ALA u 29 " " GLYAM 31 " - " ALA y 30 " " LEUAM 38 " - " VAL m 37 " " VALAM 40 " - " TYR y 39 " " SERAM 42 " - " GLYAU 41 " " GLUAM 46 " - " LYS m 45 " " VALAM 48 " - " GLY y 47 " " HISAM 50 " - " VALAU 49 " " GLYAM 51 " - " HIS m 50 " " ALAAM 53 " - " VAL m 52 " " LYSAM 58 " - " GLU u 57 " " LYSAM 60 " - " THR y 59 " " GLNAM 62 " - " GLU y 61 " " THRAM 64 " - " VAL y 63 " " VALAM 66 " - " ASNAU 65 " " VALAM 70 " - " ALA y 69 " " THRAM 72 " - " VAL y 71 " " GLYAM 73 " - " THR u 72 " " GLNAM 79 " - " ALA u 78 " " THRAM 81 " - " LYSAU 80 " " GLYAM 86 " - " ALAAU 85 " " ILEAM 88 " - " SER m 87 " " ALAAM 90 " - " ALA u 89 " " ALAAM 91 " - " ALA m 90 " " LEUAN 38 " - " VALAV 37 " " VALAN 40 " - " TYR v 39 " " SERAN 42 " - " GLY z 41 " " VALAN 48 " - " GLYAV 47 " " HISAN 50 " - " VALAV 49 " " THRAN 59 " - " LYS n 58 " " GLUAN 61 " - " LYSAV 60 " " VALAN 63 " - " GLN z 62 " " THRAN 64 " - " VALAV 63 " " ASNAN 65 " - " THR n 64 " " VALAN 66 " - " ASN z 65 " " GLYAN 68 " - " GLY v 67 " " VALAN 70 " - " ALA z 69 " " THRAN 72 " - " VAL z 71 " " THRAN 81 " - " LYS z 80 " " GLYAN 84 " - " GLUAV 83 " " SERAN 87 " - " GLY v 86 " " ALAAN 89 " - " ILE z 88 " " PHEAN 94 " - " GLYAV 93 " " LYSAN 96 " - " VAL n 95 " " GLNAN 99 " - " ASP z 98 " " VALAO 16 " - " VALA6 15 " " ALAAO 18 " - " ALAA6 17 " " ALAAO 19 " - " ALAAG 18 " " LYSAO 21 " - " GLUA6 20 " " GLYAO 25 " - " GLNAG 24 " " ALAAO 29 " - " GLUAS 28 " " GLYAO 31 " - " ALAAG 30 " " VALAO 40 " - " TYRAG 39 " " VALAO 48 " - " GLYAG 47 " " HISAO 50 " - " VALAS 49 " " LYSAO 60 " - " THRAG 59 " " GLNAO 62 " - " GLUAG 61 " " VALAO 66 " - " ASNAS 65 " " GLYAO 68 " - " GLYAS 67 " " VALAO 70 " - " ALAAG 69 " " THRAO 72 " - " VALAG 71 " " VALAO 74 " - " GLYA6 73 " " GLYAO 86 " - " ALAAS 85 " " LEUAP 38 " - " VALA7 37 " " SERAP 42 " - " GLYAH 41 " " VALAP 48 " - " GLYAT 47 " " HISAP 50 " - " VALAT 49 " " GLUAP 61 " - " LYSAT 60 " " VALAP 63 " - " GLNAH 62 " " THRAP 64 " - " VALAT 63 " " VALAP 66 " - " ASNAH 65 " " VALAP 70 " - " ALAAH 69 " " THRAP 72 " - " VALAH 71 " " THRAP 81 " - " LYSAH 80 " " GLYAP 84 " - " GLUAT 83 " " ALAAP 89 " - " ILEAH 88 " " PHEAP 94 " - " GLYAT 93 " " VALAP 95 " - " PHEA7 94 " " LYSAP 97 " - " LYSA7 96 " " GLNAP 99 " - " ASPAH 98 " " VALAQ 16 " - " VALA2 15 " " ALAAQ 18 " - " ALAA2 17 " " GLUAQ 20 " - " ALAA2 19 " " LYSAQ 21 " - " GLUA2 20 " " ALAAQ 27 " - " VALA2 26 " " ALAAQ 29 " - " GLUAY 28 " " HISAQ 50 " - " VALAY 49 " " THRAQ 59 " - " LYSA2 58 " " GLUAQ 61 " - " LYSA2 60 " " VALAQ 63 " - " GLNA2 62 " " ASNAQ 65 " - " THRA2 64 " " VALAQ 66 " - " ASNAY 65 " " GLYAQ 67 " - " VALA2 66 " " GLYAQ 68 " - " GLYAY 67 " " ALAAQ 69 " - " GLYA2 68 " " VALAQ 71 " - " VALA2 70 " " VALAQ 74 " - " GLYA2 73 " " THRAQ 75 " - " VALA2 74 " " ALAAQ 76 " - " THRA2 75 " " VALAQ 77 " - " ALAA2 76 " " ALAAQ 78 " - " VALA2 77 " " LYSAQ 80 " - " GLNA2 79 " " VALAQ 82 " - " THRA2 81 " " GLYAQ 86 " - " ALAAY 85 " " THRAQ 92 " - " ALAA2 91 " " VALAR 37 " - " GLYA3 36 " " LEUAR 38 " - " VALA3 37 " " TYRAR 39 " - " LEUA3 38 " " GLYAR 41 " - " VALA3 40 " " LYSAR 43 " - " SERA3 42 " " THRAR 44 " - " LYSA3 43 " " LYSAR 45 " - " THRA3 44 " " GLUAR 46 " - " LYSA3 45 " " GLYAR 47 " - " GLUA3 46 " " VALAR 48 " - " GLYAZ 47 " " VALAR 49 " - " VALA3 48 " " HISAR 50 " - " VALAZ 49 " " GLYAR 51 " - " HISA3 50 " " VALAR 52 " - " GLYA3 51 " " ALAAR 53 " - " VALA3 52 " " THRAR 54 " - " ALAA3 53 " " VALAR 55 " - " THRA3 54 " " ALAAR 56 " - " VALA3 55 " " GLUAR 57 " - " ALAA3 56 " " LYSAR 58 " - " GLUA3 57 " " LYSAR 60 " - " THRA3 59 " " GLUAR 61 " - " LYSAZ 60 " " GLNAR 62 " - " GLUA3 61 " " THRAR 64 " - " VALAZ 63 " " GLUAR 83 " - " VALA3 82 " " GLYAR 84 " - " GLUAZ 83 " " ALAAR 85 " - " GLYA3 84 " " GLYAR 86 " - " ALAA3 85 " " ILEAR 88 " - " SERA3 87 " " ALAAR 90 " - " ALAA3 89 " " ALAAR 91 " - " ALAA3 90 " " THRAR 92 " - " ALAA3 91 " " GLYAR 93 " - " THRA3 92 " " PHEAR 94 " - " GLYAZ 93 " " VALAR 95 " - " PHEA3 94 " " LYSAR 97 " - " LYSA3 96 " " ALAAS 17 " - " VALAG 16 " " ALAAS 19 " - " ALAAO 18 " " GLYAS 25 " - " GLNAO 24 " " VALAS 26 " - " GLYAG 25 " " ALAAS 29 " - " GLUA6 28 " " GLYAS 31 " - " ALAAO 30 " " LYSAS 32 " - " GLYAG 31 " " VALAS 40 " - " TYRAO 39 " " SERAS 42 " - " GLYA6 41 " " VALAS 48 " - " GLYAO 47 " " HISAS 50 " - " VALA6 49 " " LYSAS 58 " - " GLUAG 57 " " LYSAS 60 " - " THRAO 59 " " GLNAS 62 " - " GLUAO 61 " " THRAS 64 " - " VALAO 63 " " VALAS 66 " - " ASNA6 65 " " GLYAS 68 " - " GLYA6 67 " " VALAS 70 " - " ALAAO 69 " " THRAS 72 " - " VALAO 71 " " GLYAS 73 " - " THRAG 72 " " GLNAS 79 " - " ALAAG 78 " " THRAS 81 " - " LYSA6 80 " " GLYAS 86 " - " ALAA6 85 " " ALAAS 90 " - " ALAAG 89 " " VALAT 40 " - " TYRAH 39 " " SERAT 42 " - " GLYAP 41 " " VALAT 48 " - " GLYA7 47 " " HISAT 50 " - " VALA7 49 " " THRAT 59 " - " LYSA7 58 " " GLUAT 61 " - " LYSA7 60 " " VALAT 63 " - " GLNAP 62 " " THRAT 64 " - " VALA7 63 " " VALAT 66 " - " ASNAP 65 " " GLYAT 68 " - " GLYAH 67 " " VALAT 70 " - " ALAAP 69 " " THRAT 72 " - " VALAP 71 " " THRAT 81 " - " LYSAP 80 " " GLYAT 84 " - " GLUA7 83 " " SERAT 87 " - " GLYAH 86 " " ALAAT 89 " - " ILEAP 88 " " PHEAT 94 " - " GLYA7 93 " " GLNAT 99 " - " ASPAP 98 " " VALAU 15 " - " GLY m 14 " " ALAAU 17 " - " VALAM 16 " " ALAAU 19 " - " ALAAM 18 " " THRAU 22 " - " LYS m 21 " " LYSAU 23 " - " THR u 22 " " GLNAU 24 " - " LYS m 23 " " GLYAU 25 " - " GLNAM 24 " " VALAU 26 " - " GLY y 25 " " GLUAU 28 " - " ALA u 27 " " ALAAU 30 " - " ALA y 29 " " GLYAU 31 " - " ALAAM 30 " " LYSAU 32 " - " GLY y 31 " " THRAU 33 " - " LYS m 32 " " LYSAU 34 " - " THR m 33 " " GLUAU 35 " - " LYS m 34 " " GLYAU 36 " - " GLU m 35 " " VALAU 37 " - " GLY m 36 " " LEUAU 38 " - " VAL u 37 " " TYRAU 39 " - " LEU m 38 " " VALAU 40 " - " TYRAM 39 " " GLYAU 41 " - " VAL m 40 " " SERAU 42 " - " GLYAM 41 " " LYSAU 43 " - " SER m 42 " " THRAU 44 " - " LYS m 43 " " LYSAU 45 " - " THR m 44 " " GLUAU 46 " - " LYS u 45 " " GLYAU 47 " - " GLU m 46 " " VALAU 48 " - " GLYAM 47 " " VALAU 49 " - " VAL m 48 " " GLYAU 51 " - " HIS u 50 " " VALAU 52 " - " GLY m 51 " " ALAAU 53 " - " VAL u 52 " " THRAU 54 " - " ALA m 53 " " VALAU 55 " - " THR m 54 " " ALAAU 56 " - " VAL m 55 " " GLUAU 57 " - " ALA m 56 " " LYSAU 58 " - " GLU y 57 " " LYSAU 60 " - " THRAM 59 " " GLNAU 62 " - " GLUAM 61 " " THRAU 64 " - " VALAM 63 " " VALAU 70 " - " ALAAM 69 " " THRAU 72 " - " VALAM 71 " " GLYAU 73 " - " THRAM 72 " " GLNAU 79 " - " ALA y 78 " " THRAU 81 " - " LYS m 80 " " GLUAU 83 " - " VAL m 82 " " GLYAU 84 " - " GLU m 83 " " ALAAU 85 " - " GLY m 84 " " SERAU 87 " - " GLY m 86 " " ILEAU 88 " - " SER u 87 " " ALAAU 89 " - " ILE m 88 " " ALAAU 90 " - " ALA y 89 " " ALAAU 91 " - " ALA u 90 " " GLYAU 93 " - " THR m 92 " " VALAV 40 " - " TYR z 39 " " HISAV 50 " - " VALAN 49 " " THRAV 59 " - " LYS v 58 " " VALAV 63 " - " GLNAN 62 " " ASNAV 65 " - " THR v 64 " " VALAV 66 " - " ASNAN 65 " " GLYAV 67 " - " VAL n 66 " " GLYAV 68 " - " GLY z 67 " " ALAAV 69 " - " GLY n 68 " " VALAV 70 " - " ALAAN 69 " " VALAV 71 " - " VAL n 70 " " THRAV 72 " - " VALAN 71 " " GLYAV 73 " - " THR n 72 " " VALAV 74 " - " GLY n 73 " " THRAV 75 " - " VAL n 74 " " ALAAV 76 " - " THR n 75 " " VALAV 77 " - " ALA n 76 " " ALAAV 78 " - " VAL n 77 " " GLNAV 79 " - " ALA n 78 " " LYSAV 80 " - " GLN n 79 " " THRAV 81 " - " LYSAN 80 " " VALAV 82 " - " THR n 81 " " GLUAV 83 " - " VALAN 82 " " SERAV 87 " - " GLY z 86 " " ALAAV 89 " - " ILEAN 88 " " LYSAV 96 " - " VAL v 95 " " ASPAV 98 " - " LYS n 97 " " ALAAW 17 " - " VALAE 16 " " ALAAW 19 " - " ALAAI 18 " " LYSAW 23 " - " THR w 22 " " GLYAW 25 " - " GLNAI 24 " " VALAW 26 " - " GLYAE 25 " " ALAAW 29 " - " GLUA4 28 " " ALAAW 30 " - " ALAAE 29 " " GLYAW 31 " - " ALAAI 30 " " LEUAW 38 " - " VAL w 37 " " VALAW 40 " - " TYRAI 39 " " SERAW 42 " - " GLYA4 41 " " GLUAW 46 " - " LYS w 45 " " VALAW 48 " - " GLYAI 47 " " HISAW 50 " - " VALA4 49 " " GLYAW 51 " - " HIS w 50 " " ALAAW 53 " - " VAL w 52 " " LYSAW 58 " - " GLUAE 57 " " LYSAW 60 " - " THRAI 59 " " GLNAW 62 " - " GLUAI 61 " " THRAW 64 " - " VALAI 63 " " VALAW 66 " - " ASNA4 65 " " VALAW 70 " - " ALAAI 69 " " THRAW 72 " - " VALAI 71 " " GLYAW 73 " - " THRAE 72 " " GLNAW 79 " - " ALAAE 78 " " THRAW 81 " - " LYSA4 80 " " GLYAW 86 " - " ALAA4 85 " " ILEAW 88 " - " SER w 87 " " ALAAW 90 " - " ALAAE 89 " " ALAAW 91 " - " ALA w 90 " " LEUAX 38 " - " VALA5 37 " " VALAX 40 " - " TYRAF 39 " " SERAX 42 " - " GLYAJ 41 " " VALAX 48 " - " GLYA5 47 " " HISAX 50 " - " VALA5 49 " " THRAX 59 " - " LYS x 58 " " GLUAX 61 " - " LYSA5 60 " " VALAX 63 " - " GLNAJ 62 " " THRAX 64 " - " VALA5 63 " " ASNAX 65 " - " THR x 64 " " VALAX 66 " - " ASNAJ 65 " " GLYAX 68 " - " GLYAF 67 " " VALAX 70 " - " ALAAJ 69 " " THRAX 72 " - " VALAJ 71 " " THRAX 81 " - " LYSAJ 80 " " GLYAX 84 " - " GLUA5 83 " " SERAX 87 " - " GLYAF 86 " " ALAAX 89 " - " ILEAJ 88 " " PHEAX 94 " - " GLYA5 93 " " LYSAX 96 " - " VAL x 95 " " GLNAX 99 " - " ASPAJ 98 " " ALAAY 17 " - " VALA2 16 " " ALAAY 19 " - " ALAAQ 18 " " GLYAY 25 " - " GLNAQ 24 " " ALAAY 29 " - " GLUA2 28 " " ALAAY 30 " - " ALAAQ 29 " " GLYAY 31 " - " ALAAQ 30 " " VALAY 40 " - " TYRAQ 39 " " SERAY 42 " - " GLYA2 41 " " VALAY 48 " - " GLYAQ 47 " " HISAY 50 " - " VALA2 49 " " LYSAY 58 " - " GLUA2 57 " " LYSAY 60 " - " THRAQ 59 " " GLNAY 62 " - " GLUAQ 61 " " THRAY 64 " - " VALAQ 63 " " VALAY 66 " - " ASNA2 65 " " GLYAY 68 " - " GLYA2 67 " " VALAY 70 " - " ALAAQ 69 " " THRAY 72 " - " VALAQ 71 " " GLYAY 73 " - " THRA2 72 " " GLNAY 79 " - " ALAA2 78 " " THRAY 81 " - " LYSA2 80 " " GLYAY 86 " - " ALAA2 85 " " ALAAY 90 " - " ALAA2 89 " " VALAZ 40 " - " TYRAR 39 " " SERAZ 42 " - " GLYAR 41 " " VALAZ 48 " - " GLYA3 47 " " HISAZ 50 " - " VALA3 49 " " THRAZ 59 " - " LYSA3 58 " " GLUAZ 61 " - " LYSA3 60 " " VALAZ 63 " - " GLNAR 62 " " THRAZ 64 " - " VALA3 63 " " VALAZ 66 " - " ASNAR 65 " " VALAZ 70 " - " ALAAR 69 " " THRAZ 72 " - " VALAR 71 " " THRAZ 81 " - " LYSAR 80 " " GLYAZ 84 " - " GLUA3 83 " " SERAZ 87 " - " GLYA3 86 " " ALAAZ 89 " - " ILEAR 88 " " PHEAZ 94 " - " GLYA3 93 " " GLNAZ 99 " - " ASPAR 98 " Number of additional bonds: simple=6, symmetry=0 Coordination: Other bonds: Time building additional restraints: 83.26 Conformation dependent library (CDL) restraints added in 5.7 seconds 14000 Ramachandran restraints generated. 7000 Oldfield, 0 Emsley, 7000 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 12100 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 0 helices and 0 sheets defined 0.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.29 Creating SS restraints... No hydrogen bonds defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.01 Time building geometry restraints manager: 84.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.28: 8800 1.28 - 1.34: 7585 1.34 - 1.41: 1415 1.41 - 1.48: 9150 1.48 - 1.54: 22200 Bond restraints: 49150 Sorted by residual: bond pdb=" CG HISA5 50 " pdb=" CD2 HISA5 50 " ideal model delta sigma weight residual 1.354 1.312 0.042 1.10e-02 8.26e+03 1.48e+01 bond pdb=" CG HIS f 50 " pdb=" CD2 HIS f 50 " ideal model delta sigma weight residual 1.354 1.312 0.042 1.10e-02 8.26e+03 1.48e+01 bond pdb=" CG HISAR 50 " pdb=" CD2 HISAR 50 " ideal model delta sigma weight residual 1.354 1.312 0.042 1.10e-02 8.26e+03 1.47e+01 bond pdb=" CG HISA3 50 " pdb=" CD2 HISA3 50 " ideal model delta sigma weight residual 1.354 1.312 0.042 1.10e-02 8.26e+03 1.47e+01 bond pdb=" CG HIS x 50 " pdb=" CD2 HIS x 50 " ideal model delta sigma weight residual 1.354 1.312 0.042 1.10e-02 8.26e+03 1.47e+01 ... (remaining 49145 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.17: 42348 1.17 - 2.34: 16585 2.34 - 3.52: 5712 3.52 - 4.69: 1311 4.69 - 5.86: 444 Bond angle restraints: 66400 Sorted by residual: angle pdb=" CA PHE B 94 " pdb=" CB PHE B 94 " pdb=" CG PHE B 94 " ideal model delta sigma weight residual 113.80 117.67 -3.87 1.00e+00 1.00e+00 1.49e+01 angle pdb=" CA PHEAB 94 " pdb=" CB PHEAB 94 " pdb=" CG PHEAB 94 " ideal model delta sigma weight residual 113.80 117.66 -3.86 1.00e+00 1.00e+00 1.49e+01 angle pdb=" CA PHE f 94 " pdb=" CB PHE f 94 " pdb=" CG PHE f 94 " ideal model delta sigma weight residual 113.80 117.66 -3.86 1.00e+00 1.00e+00 1.49e+01 angle pdb=" CA PHEAN 94 " pdb=" CB PHEAN 94 " pdb=" CG PHEAN 94 " ideal model delta sigma weight residual 113.80 117.66 -3.86 1.00e+00 1.00e+00 1.49e+01 angle pdb=" CA PHE x 94 " pdb=" CB PHE x 94 " pdb=" CG PHE x 94 " ideal model delta sigma weight residual 113.80 117.66 -3.86 1.00e+00 1.00e+00 1.49e+01 ... (remaining 66395 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 31946 17.98 - 35.96: 2055 35.96 - 53.94: 1824 53.94 - 71.92: 1176 71.92 - 89.90: 282 Dihedral angle restraints: 37283 sinusoidal: 15172 harmonic: 22111 Sorted by residual: dihedral pdb=" CB LYS 8 80 " pdb=" CG LYS 8 80 " pdb=" CD LYS 8 80 " pdb=" CE LYS 8 80 " ideal model delta sinusoidal sigma weight residual 60.00 117.60 -57.60 3 1.50e+01 4.44e-03 9.44e+00 dihedral pdb=" CB LYS A 80 " pdb=" CG LYS A 80 " pdb=" CD LYS A 80 " pdb=" CE LYS A 80 " ideal model delta sinusoidal sigma weight residual 60.00 117.57 -57.57 3 1.50e+01 4.44e-03 9.44e+00 dihedral pdb=" CB LYSA2 80 " pdb=" CG LYSA2 80 " pdb=" CD LYSA2 80 " pdb=" CE LYSA2 80 " ideal model delta sinusoidal sigma weight residual 60.00 117.56 -57.56 3 1.50e+01 4.44e-03 9.44e+00 ... (remaining 37280 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 3073 0.038 - 0.076: 2627 0.076 - 0.114: 2198 0.114 - 0.152: 702 0.152 - 0.190: 50 Chirality restraints: 8650 Sorted by residual: chirality pdb=" CA HIS 4 50 " pdb=" N HIS 4 50 " pdb=" C HIS 4 50 " pdb=" CB HIS 4 50 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.00e-01 chirality pdb=" CA HIS E 50 " pdb=" N HIS E 50 " pdb=" C HIS E 50 " pdb=" CB HIS E 50 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 8.92e-01 chirality pdb=" CA HIS 8 50 " pdb=" N HIS 8 50 " pdb=" C HIS 8 50 " pdb=" CB HIS 8 50 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 8.91e-01 ... (remaining 8647 not shown) Planarity restraints: 11161 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA d 76 " -0.043 2.00e-02 2.50e+03 1.07e-01 1.15e+02 pdb=" C ALA d 76 " 0.185 2.00e-02 2.50e+03 pdb=" O ALA d 76 " -0.071 2.00e-02 2.50e+03 pdb=" N VALAL 77 " -0.071 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA 3 76 " -0.043 2.00e-02 2.50e+03 1.07e-01 1.15e+02 pdb=" C ALA 3 76 " 0.185 2.00e-02 2.50e+03 pdb=" O ALA 3 76 " -0.071 2.00e-02 2.50e+03 pdb=" N VALAB 77 " -0.071 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA n 76 " -0.043 2.00e-02 2.50e+03 1.07e-01 1.14e+02 pdb=" C ALA n 76 " 0.184 2.00e-02 2.50e+03 pdb=" O ALA n 76 " -0.070 2.00e-02 2.50e+03 pdb=" N VALAV 77 " -0.071 2.00e-02 2.50e+03 ... (remaining 11158 not shown) Histogram of nonbonded interaction distances: 0.18 - 1.13: 82499 1.13 - 2.07: 154202 2.07 - 3.01: 305377 3.01 - 3.96: 508171 3.96 - 4.90: 1081604 Warning: very small nonbonded interaction distances. Nonbonded interactions: 2131853 Sorted by model distance: nonbonded pdb=" O GLNAH 99 " pdb=" O GLNAP 99 " model vdw 0.182 3.040 nonbonded pdb=" C LYS V 97 " pdb=" C LYS 9 97 " model vdw 0.182 3.500 nonbonded pdb=" CA ASP 3 98 " pdb=" CA ASP b 98 " model vdw 0.182 3.900 nonbonded pdb=" CB GLN 3 99 " pdb=" CB GLN b 99 " model vdw 0.182 3.840 nonbonded pdb=" CD GLN p 99 " pdb=" CD GLNAD 99 " model vdw 0.183 3.500 ... (remaining 2131848 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.42 Found NCS groups: ncs_group { reference = chain 'BA' selection = chain '0' selection = chain '4' selection = chain '8' selection = chain 'A' selection = chain 'E' selection = chain 'AI' selection = chain 'C' selection = chain 'G' selection = chain 'M' selection = chain 'K' selection = chain 'O' selection = chain 'S' selection = chain 'W' selection = chain 'AQ' selection = chain 'c' selection = chain 'g' selection = chain 'k' selection = chain 'o' selection = chain 's' selection = chain 'w' selection = chain 'U' selection = chain 'AY' selection = chain '2' selection = chain '6' selection = chain 'A0' selection = chain 'A2' selection = chain 'A4' selection = chain 'A6' selection = chain 'A8' selection = chain 'AA' selection = chain 'AC' selection = chain 'AE' selection = chain 'AG' selection = chain 'I' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'Q' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'Y' selection = chain 'a' selection = chain 'e' selection = chain 'i' selection = chain 'm' selection = chain 'q' selection = chain 'u' selection = chain 'y' } ncs_group { reference = chain 'BB' selection = chain 'A1' selection = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' selection = chain 'd' selection = chain 'h' selection = chain 'l' selection = chain 'p' selection = chain 't' selection = chain 'x' selection = chain 'A9' selection = chain '3' selection = chain '7' selection = chain 'A5' selection = chain 'B' selection = chain 'F' selection = chain 'J' selection = chain 'N' selection = chain 'R' selection = chain 'V' selection = chain 'Z' selection = chain 'b' selection = chain 'f' selection = chain 'j' selection = chain 'n' selection = chain 'r' selection = chain 'v' selection = chain 'z' selection = chain '1' selection = chain 'A3' selection = chain '5' selection = chain 'A7' selection = chain '9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AN' selection = chain 'AP' selection = chain 'AR' selection = chain 'AT' selection = chain 'AV' selection = chain 'AX' selection = chain 'AZ' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 1.500 Check model and map are aligned: 0.280 Set scattering table: 0.350 Process input model: 142.380 Find NCS groups from input model: 0.920 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 149.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5904 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.042 49150 Z= 0.655 Angle : 1.458 5.862 66400 Z= 0.922 Chirality : 0.070 0.190 8650 Planarity : 0.006 0.017 8350 Dihedral : 12.628 73.678 16750 Min Nonbonded Distance : 0.182 Molprobity Statistics. All-atom Clashscore : 28.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.11 (0.06), residues: 7000 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.12 (0.04), residues: 7000 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.003 HIS L 50 PHE 0.028 0.012 PHE L 94 TYR 0.023 0.008 TYRAU 39 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14000 Ramachandran restraints generated. 7000 Oldfield, 0 Emsley, 7000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14000 Ramachandran restraints generated. 7000 Oldfield, 0 Emsley, 7000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 655 residues out of total 4850 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 655 time to evaluate : 3.949 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 LYS cc_start: 0.8172 (mttt) cc_final: 0.7903 (mtpt) REVERT: A 79 GLN cc_start: 0.8575 (tt0) cc_final: 0.8368 (tt0) outliers start: 0 outliers final: 0 residues processed: 655 average time/residue: 0.9253 time to fit residues: 953.8482 Evaluate side-chains 655 residues out of total 4850 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 655 time to evaluate : 3.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/iotbx/cli_parser.py", line 946, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/programs/real_space_refine.py", line 210, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 702, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 767, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1525, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1427, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1308, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 69.6861 > 50: distance: 182 - 1004: 31.014 distance: 218 - 1041: 16.169 distance: 572 - 1017: 19.914 distance: 588 - 1026: 21.877 distance: 975 - 979: 15.378 distance: 979 - 980: 41.753 distance: 980 - 981: 45.076 distance: 980 - 983: 6.803 distance: 981 - 982: 69.686 distance: 981 - 988: 57.716 distance: 983 - 984: 46.557 distance: 984 - 985: 40.440 distance: 985 - 986: 19.399 distance: 986 - 987: 49.136 distance: 988 - 989: 26.903 distance: 989 - 990: 28.207 distance: 989 - 992: 40.010 distance: 990 - 991: 19.981 distance: 990 - 995: 25.990 distance: 992 - 993: 42.012 distance: 992 - 994: 19.842 distance: 995 - 996: 41.094 distance: 996 - 997: 39.018 distance: 996 - 999: 50.033 distance: 997 - 998: 24.049 distance: 997 - 1004: 41.732 distance: 999 - 1000: 34.295 distance: 1000 - 1001: 20.011 distance: 1001 - 1002: 15.935 distance: 1002 - 1003: 6.235 distance: 1004 - 1005: 6.324 distance: 1005 - 1006: 44.388 distance: 1005 - 1008: 37.337 distance: 1006 - 1007: 42.269 distance: 1006 - 1013: 48.356 distance: 1008 - 1009: 33.481 distance: 1009 - 1010: 25.376 distance: 1010 - 1011: 41.379 distance: 1010 - 1012: 16.026 distance: 1013 - 1014: 19.565 distance: 1014 - 1015: 12.977 distance: 1015 - 1016: 14.497 distance: 1015 - 1017: 21.510 distance: 1017 - 1018: 14.265 distance: 1018 - 1019: 9.804 distance: 1018 - 1021: 7.993 distance: 1019 - 1020: 15.488 distance: 1019 - 1024: 12.215 distance: 1021 - 1022: 6.013 distance: 1021 - 1023: 15.297 distance: 1024 - 1025: 16.593 distance: 1025 - 1026: 26.021 distance: 1025 - 1028: 12.330 distance: 1026 - 1027: 16.648 distance: 1026 - 1031: 20.403 distance: 1028 - 1029: 27.199 distance: 1028 - 1030: 12.763 distance: 1031 - 1032: 30.163 distance: 1031 - 1130: 20.500 distance: 1032 - 1033: 24.222 distance: 1032 - 1035: 29.398 distance: 1033 - 1034: 20.417 distance: 1033 - 1041: 9.865 distance: 1035 - 1036: 6.532 distance: 1036 - 1037: 14.324 distance: 1036 - 1038: 12.331 distance: 1037 - 1039: 23.078 distance: 1038 - 1040: 21.882 distance: 1039 - 1040: 20.447 distance: 1041 - 1042: 13.293 distance: 1042 - 1043: 26.832 distance: 1043 - 1044: 31.112 distance: 1043 - 1045: 16.286 distance: 1045 - 1046: 15.064 distance: 1046 - 1047: 11.332 distance: 1046 - 1049: 41.227 distance: 1047 - 1048: 15.063 distance: 1047 - 1052: 8.520 distance: 1049 - 1050: 16.892 distance: 1049 - 1051: 44.946