Starting phenix.real_space_refine on Mon Feb 19 11:52:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.66 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8hdr_34678/02_2024/8hdr_34678.pdb" } resolution = 3.66 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= 0.005 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: 4 Type Number sf(0) Gaussians S 252 5.16 5 C 49536 2.51 5 N 13620 2.21 5 O 15300 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 125": "NH1" <-> "NH2" Residue "2 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 125": "NH1" <-> "NH2" Residue "G ARG 18": "NH1" <-> "NH2" Residue "G ARG 32": "NH1" <-> "NH2" Residue "G ARG 155": "NH1" <-> "NH2" Residue "H ARG 18": "NH1" <-> "NH2" Residue "H ARG 32": "NH1" <-> "NH2" Residue "H ARG 155": "NH1" <-> "NH2" Residue "I ARG 18": "NH1" <-> "NH2" Residue "I ARG 32": "NH1" <-> "NH2" Residue "I ARG 155": "NH1" <-> "NH2" Residue "J ARG 18": "NH1" <-> "NH2" Residue "J ARG 32": "NH1" <-> "NH2" Residue "J ARG 155": "NH1" <-> "NH2" Residue "K ARG 18": "NH1" <-> "NH2" Residue "K ARG 32": "NH1" <-> "NH2" Residue "K ARG 155": "NH1" <-> "NH2" Residue "L ARG 18": "NH1" <-> "NH2" Residue "L ARG 32": "NH1" <-> "NH2" Residue "L ARG 155": "NH1" <-> "NH2" Residue "M ARG 16": "NH1" <-> "NH2" Residue "M ARG 82": "NH1" <-> "NH2" Residue "M ARG 167": "NH1" <-> "NH2" Residue "M ARG 218": "NH1" <-> "NH2" Residue "M ARG 283": "NH1" <-> "NH2" Residue "N ARG 16": "NH1" <-> "NH2" Residue "N ARG 82": "NH1" <-> "NH2" Residue "N ARG 167": "NH1" <-> "NH2" Residue "N ARG 218": "NH1" <-> "NH2" Residue "N ARG 283": "NH1" <-> "NH2" Residue "O ARG 16": "NH1" <-> "NH2" Residue "O ARG 82": "NH1" <-> "NH2" Residue "O ARG 167": "NH1" <-> "NH2" Residue "O ARG 218": "NH1" <-> "NH2" Residue "O ARG 283": "NH1" <-> "NH2" Residue "P ARG 16": "NH1" <-> "NH2" Residue "P ARG 82": "NH1" <-> "NH2" Residue "P ARG 167": "NH1" <-> "NH2" Residue "P ARG 218": "NH1" <-> "NH2" Residue "P ARG 283": "NH1" <-> "NH2" Residue "Q ARG 16": "NH1" <-> "NH2" Residue "Q ARG 82": "NH1" <-> "NH2" Residue "Q ARG 167": "NH1" <-> "NH2" Residue "Q ARG 218": "NH1" <-> "NH2" Residue "Q ARG 283": "NH1" <-> "NH2" Residue "R ARG 16": "NH1" <-> "NH2" Residue "R ARG 82": "NH1" <-> "NH2" Residue "R ARG 167": "NH1" <-> "NH2" Residue "R ARG 218": "NH1" <-> "NH2" Residue "R ARG 283": "NH1" <-> "NH2" Residue "S ARG 16": "NH1" <-> "NH2" Residue "S ARG 82": "NH1" <-> "NH2" Residue "S ARG 167": "NH1" <-> "NH2" Residue "S ARG 218": "NH1" <-> "NH2" Residue "S ARG 283": "NH1" <-> "NH2" Residue "T ARG 16": "NH1" <-> "NH2" Residue "T ARG 82": "NH1" <-> "NH2" Residue "T ARG 167": "NH1" <-> "NH2" Residue "T ARG 218": "NH1" <-> "NH2" Residue "T ARG 283": "NH1" <-> "NH2" Residue "U ARG 16": "NH1" <-> "NH2" Residue "U ARG 82": "NH1" <-> "NH2" Residue "U ARG 167": "NH1" <-> "NH2" Residue "U ARG 218": "NH1" <-> "NH2" Residue "U ARG 283": "NH1" <-> "NH2" Residue "V ARG 16": "NH1" <-> "NH2" Residue "V ARG 82": "NH1" <-> "NH2" Residue "V ARG 167": "NH1" <-> "NH2" Residue "V ARG 218": "NH1" <-> "NH2" Residue "V ARG 283": "NH1" <-> "NH2" Residue "W ARG 16": "NH1" <-> "NH2" Residue "W ARG 82": "NH1" <-> "NH2" Residue "W ARG 167": "NH1" <-> "NH2" Residue "W ARG 218": "NH1" <-> "NH2" Residue "W ARG 283": "NH1" <-> "NH2" Residue "X ARG 16": "NH1" <-> "NH2" Residue "X ARG 82": "NH1" <-> "NH2" Residue "X ARG 167": "NH1" <-> "NH2" Residue "X ARG 218": "NH1" <-> "NH2" Residue "X ARG 283": "NH1" <-> "NH2" Residue "Y PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 125": "NH1" <-> "NH2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 125": "NH1" <-> "NH2" Residue "a ARG 65": "NH1" <-> "NH2" Residue "a ARG 119": "NH1" <-> "NH2" Residue "a ARG 122": "NH1" <-> "NH2" Residue "b ARG 65": "NH1" <-> "NH2" Residue "b ARG 119": "NH1" <-> "NH2" Residue "b ARG 122": "NH1" <-> "NH2" Residue "c ARG 65": "NH1" <-> "NH2" Residue "c ARG 119": "NH1" <-> "NH2" Residue "c ARG 122": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 119": "NH1" <-> "NH2" Residue "d ARG 122": "NH1" <-> "NH2" Residue "e ARG 65": "NH1" <-> "NH2" Residue "e ARG 119": "NH1" <-> "NH2" Residue "e ARG 122": "NH1" <-> "NH2" Residue "f ARG 65": "NH1" <-> "NH2" Residue "f ARG 119": "NH1" <-> "NH2" Residue "f ARG 122": "NH1" <-> "NH2" Residue "g ARG 65": "NH1" <-> "NH2" Residue "g ARG 119": "NH1" <-> "NH2" Residue "g ARG 122": "NH1" <-> "NH2" Residue "h ARG 65": "NH1" <-> "NH2" Residue "h ARG 119": "NH1" <-> "NH2" Residue "h ARG 122": "NH1" <-> "NH2" Residue "i ARG 65": "NH1" <-> "NH2" Residue "i ARG 119": "NH1" <-> "NH2" Residue "i ARG 122": "NH1" <-> "NH2" Residue "j ARG 65": "NH1" <-> "NH2" Residue "j ARG 119": "NH1" <-> "NH2" Residue "j ARG 122": "NH1" <-> "NH2" Residue "k ARG 65": "NH1" <-> "NH2" Residue "k ARG 119": "NH1" <-> "NH2" Residue "k ARG 122": "NH1" <-> "NH2" Residue "l ARG 65": "NH1" <-> "NH2" Residue "l ARG 119": "NH1" <-> "NH2" Residue "l ARG 122": "NH1" <-> "NH2" Residue "m PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 125": "NH1" <-> "NH2" Residue "n PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 125": "NH1" <-> "NH2" Residue "o PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 125": "NH1" <-> "NH2" Residue "p PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 125": "NH1" <-> "NH2" Residue "q PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 125": "NH1" <-> "NH2" Residue "r PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 125": "NH1" <-> "NH2" Residue "s ARG 125": "NH1" <-> "NH2" Residue "t PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 125": "NH1" <-> "NH2" Residue "u PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 125": "NH1" <-> "NH2" Residue "v PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 125": "NH1" <-> "NH2" Residue "w PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 125": "NH1" <-> "NH2" Residue "x PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 125": "NH1" <-> "NH2" Residue "y PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 125": "NH1" <-> "NH2" Residue "z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 125": "NH1" <-> "NH2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 78708 Number of models: 1 Model: "" Number of chains: 54 Chain: "1" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "2" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "A" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "B" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "C" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "D" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "E" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "F" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 845 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "G" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "H" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "I" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "J" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "K" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "L" Number of atoms: 1247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1247 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 7, 'TRANS': 148} Chain: "M" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "N" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "O" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "P" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "Q" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "R" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "S" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "T" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "U" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "V" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "W" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "X" Number of atoms: 2938 Number of conformers: 1 Conformer: "" Number of residues, atoms: 382, 2938 Classifications: {'peptide': 382} Link IDs: {'PTRANS': 17, 'TRANS': 364} Chain: "Y" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "Z" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "a" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "b" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "c" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "d" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "e" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "f" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "g" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "h" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "i" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "j" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "k" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "l" Number of atoms: 967 Number of conformers: 1 Conformer: "" Number of residues, atoms: 130, 967 Classifications: {'peptide': 130} Link IDs: {'PTRANS': 9, 'TRANS': 120} Chain: "m" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "n" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "o" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "p" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "q" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "r" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "s" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "t" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "u" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "v" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "w" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "x" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "y" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Chain: "z" Number of atoms: 1072 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1072 Classifications: {'peptide': 142} Link IDs: {'PTRANS': 7, 'TRANS': 134} Time building chain proxies: 30.43, per 1000 atoms: 0.39 Number of scatterers: 78708 At special positions: 0 Unit cell: (197.535, 194.496, 255.276, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 252 16.00 O 15300 8.00 N 13620 7.00 C 49536 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 - 3.50 Amino acid : False - 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=0, symmetry=0 Time building additional restraints: 22.19 Conformation dependent library (CDL) restraints added in 10.8 seconds 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19020 Finding SS restraints... Secondary structure from input PDB file: 264 helices and 128 sheets defined 23.7% alpha, 16.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.18 Creating SS restraints... Processing helix chain '1' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET 1 80 " --> pdb=" O THR 1 76 " (cutoff:3.500A) Processing helix chain '2' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET 2 80 " --> pdb=" O THR 2 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 4 through 8 Processing helix chain 'B' and resid 4 through 8 Processing helix chain 'C' and resid 4 through 8 Processing helix chain 'D' and resid 4 through 8 Processing helix chain 'E' and resid 4 through 8 Processing helix chain 'F' and resid 4 through 8 Processing helix chain 'G' and resid 78 through 90 Processing helix chain 'H' and resid 78 through 90 Processing helix chain 'I' and resid 78 through 90 Processing helix chain 'J' and resid 78 through 90 Processing helix chain 'K' and resid 78 through 90 Processing helix chain 'L' and resid 78 through 90 Processing helix chain 'M' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG M 8 " --> pdb=" O PRO M 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 5 through 8' Processing helix chain 'M' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER M 72 " --> pdb=" O LYS M 68 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 109 Processing helix chain 'M' and resid 129 through 131 No H-bonds generated for 'chain 'M' and resid 129 through 131' Processing helix chain 'M' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL M 136 " --> pdb=" O LEU M 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU M 140 " --> pdb=" O VAL M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU M 156 " --> pdb=" O ALA M 153 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 168 Processing helix chain 'M' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER M 190 " --> pdb=" O TYR M 186 " (cutoff:3.500A) Processing helix chain 'M' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY M 232 " --> pdb=" O ALA M 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE M 233 " --> pdb=" O ILE M 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 229 through 233' Processing helix chain 'M' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU M 286 " --> pdb=" O ALA M 282 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE M 292 " --> pdb=" O MET M 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU M 293 " --> pdb=" O LEU M 289 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 310 Processing helix chain 'M' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN M 317 " --> pdb=" O ARG M 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG M 321 " --> pdb=" O GLN M 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA M 322 " --> pdb=" O LEU M 318 " (cutoff:3.500A) Processing helix chain 'M' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP M 349 " --> pdb=" O SER M 346 " (cutoff:3.500A) Processing helix chain 'M' and resid 351 through 356 Processing helix chain 'N' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG N 8 " --> pdb=" O PRO N 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 5 through 8' Processing helix chain 'N' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER N 72 " --> pdb=" O LYS N 68 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 109 Processing helix chain 'N' and resid 129 through 131 No H-bonds generated for 'chain 'N' and resid 129 through 131' Processing helix chain 'N' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL N 136 " --> pdb=" O LEU N 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU N 140 " --> pdb=" O VAL N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU N 156 " --> pdb=" O ALA N 153 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 168 Processing helix chain 'N' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER N 190 " --> pdb=" O TYR N 186 " (cutoff:3.500A) Processing helix chain 'N' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY N 232 " --> pdb=" O ALA N 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE N 233 " --> pdb=" O ILE N 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 229 through 233' Processing helix chain 'N' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU N 286 " --> pdb=" O ALA N 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE N 292 " --> pdb=" O MET N 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU N 293 " --> pdb=" O LEU N 289 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 310 Processing helix chain 'N' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN N 317 " --> pdb=" O ARG N 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG N 321 " --> pdb=" O GLN N 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA N 322 " --> pdb=" O LEU N 318 " (cutoff:3.500A) Processing helix chain 'N' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP N 349 " --> pdb=" O SER N 346 " (cutoff:3.500A) Processing helix chain 'N' and resid 351 through 356 Processing helix chain 'O' and resid 5 through 9 removed outlier: 3.578A pdb=" N ARG O 8 " --> pdb=" O PRO O 5 " (cutoff:3.500A) Processing helix chain 'O' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER O 72 " --> pdb=" O LYS O 68 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 109 Processing helix chain 'O' and resid 129 through 131 No H-bonds generated for 'chain 'O' and resid 129 through 131' Processing helix chain 'O' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL O 136 " --> pdb=" O LEU O 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU O 140 " --> pdb=" O VAL O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU O 156 " --> pdb=" O ALA O 153 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 168 Processing helix chain 'O' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER O 190 " --> pdb=" O TYR O 186 " (cutoff:3.500A) Processing helix chain 'O' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY O 232 " --> pdb=" O ALA O 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE O 233 " --> pdb=" O ILE O 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 229 through 233' Processing helix chain 'O' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU O 286 " --> pdb=" O ALA O 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE O 292 " --> pdb=" O MET O 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU O 293 " --> pdb=" O LEU O 289 " (cutoff:3.500A) Processing helix chain 'O' and resid 301 through 310 Processing helix chain 'O' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN O 317 " --> pdb=" O ARG O 313 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG O 321 " --> pdb=" O GLN O 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA O 322 " --> pdb=" O LEU O 318 " (cutoff:3.500A) Processing helix chain 'O' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP O 349 " --> pdb=" O SER O 346 " (cutoff:3.500A) Processing helix chain 'O' and resid 351 through 356 Processing helix chain 'P' and resid 5 through 8 removed outlier: 3.578A pdb=" N ARG P 8 " --> pdb=" O PRO P 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 5 through 8' Processing helix chain 'P' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER P 72 " --> pdb=" O LYS P 68 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 109 Processing helix chain 'P' and resid 129 through 131 No H-bonds generated for 'chain 'P' and resid 129 through 131' Processing helix chain 'P' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL P 136 " --> pdb=" O LEU P 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU P 140 " --> pdb=" O VAL P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU P 156 " --> pdb=" O ALA P 153 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 168 Processing helix chain 'P' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER P 190 " --> pdb=" O TYR P 186 " (cutoff:3.500A) Processing helix chain 'P' and resid 229 through 233 removed outlier: 3.763A pdb=" N GLY P 232 " --> pdb=" O ALA P 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE P 233 " --> pdb=" O ILE P 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 229 through 233' Processing helix chain 'P' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU P 286 " --> pdb=" O ALA P 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE P 292 " --> pdb=" O MET P 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU P 293 " --> pdb=" O LEU P 289 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 310 Processing helix chain 'P' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN P 317 " --> pdb=" O ARG P 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG P 321 " --> pdb=" O GLN P 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA P 322 " --> pdb=" O LEU P 318 " (cutoff:3.500A) Processing helix chain 'P' and resid 346 through 350 removed outlier: 4.241A pdb=" N ASP P 349 " --> pdb=" O SER P 346 " (cutoff:3.500A) Processing helix chain 'P' and resid 351 through 356 Processing helix chain 'Q' and resid 5 through 8 removed outlier: 3.577A pdb=" N ARG Q 8 " --> pdb=" O PRO Q 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 5 through 8' Processing helix chain 'Q' and resid 66 through 74 removed outlier: 4.671A pdb=" N SER Q 72 " --> pdb=" O LYS Q 68 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 109 Processing helix chain 'Q' and resid 129 through 131 No H-bonds generated for 'chain 'Q' and resid 129 through 131' Processing helix chain 'Q' and resid 132 through 140 removed outlier: 3.800A pdb=" N VAL Q 136 " --> pdb=" O LEU Q 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU Q 140 " --> pdb=" O VAL Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 153 through 157 removed outlier: 4.443A pdb=" N GLU Q 156 " --> pdb=" O ALA Q 153 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 168 Processing helix chain 'Q' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER Q 190 " --> pdb=" O TYR Q 186 " (cutoff:3.500A) Processing helix chain 'Q' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY Q 232 " --> pdb=" O ALA Q 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE Q 233 " --> pdb=" O ILE Q 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 229 through 233' Processing helix chain 'Q' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU Q 286 " --> pdb=" O ALA Q 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE Q 292 " --> pdb=" O MET Q 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU Q 293 " --> pdb=" O LEU Q 289 " (cutoff:3.500A) Processing helix chain 'Q' and resid 301 through 310 Processing helix chain 'Q' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN Q 317 " --> pdb=" O ARG Q 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG Q 321 " --> pdb=" O GLN Q 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA Q 322 " --> pdb=" O LEU Q 318 " (cutoff:3.500A) Processing helix chain 'Q' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP Q 349 " --> pdb=" O SER Q 346 " (cutoff:3.500A) Processing helix chain 'Q' and resid 351 through 356 Processing helix chain 'R' and resid 5 through 8 removed outlier: 3.577A pdb=" N ARG R 8 " --> pdb=" O PRO R 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 5 through 8' Processing helix chain 'R' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER R 72 " --> pdb=" O LYS R 68 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 109 Processing helix chain 'R' and resid 129 through 131 No H-bonds generated for 'chain 'R' and resid 129 through 131' Processing helix chain 'R' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL R 136 " --> pdb=" O LEU R 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU R 140 " --> pdb=" O VAL R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU R 156 " --> pdb=" O ALA R 153 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 168 Processing helix chain 'R' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER R 190 " --> pdb=" O TYR R 186 " (cutoff:3.500A) Processing helix chain 'R' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY R 232 " --> pdb=" O ALA R 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE R 233 " --> pdb=" O ILE R 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 229 through 233' Processing helix chain 'R' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU R 286 " --> pdb=" O ALA R 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE R 292 " --> pdb=" O MET R 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU R 293 " --> pdb=" O LEU R 289 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 310 Processing helix chain 'R' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN R 317 " --> pdb=" O ARG R 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG R 321 " --> pdb=" O GLN R 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA R 322 " --> pdb=" O LEU R 318 " (cutoff:3.500A) Processing helix chain 'R' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP R 349 " --> pdb=" O SER R 346 " (cutoff:3.500A) Processing helix chain 'R' and resid 351 through 356 Processing helix chain 'S' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG S 8 " --> pdb=" O PRO S 5 " (cutoff:3.500A) Processing helix chain 'S' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER S 72 " --> pdb=" O LYS S 68 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 109 Processing helix chain 'S' and resid 129 through 131 No H-bonds generated for 'chain 'S' and resid 129 through 131' Processing helix chain 'S' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL S 136 " --> pdb=" O LEU S 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU S 140 " --> pdb=" O VAL S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU S 156 " --> pdb=" O ALA S 153 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 168 Processing helix chain 'S' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER S 190 " --> pdb=" O TYR S 186 " (cutoff:3.500A) Processing helix chain 'S' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY S 232 " --> pdb=" O ALA S 229 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N PHE S 233 " --> pdb=" O ILE S 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 229 through 233' Processing helix chain 'S' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU S 286 " --> pdb=" O ALA S 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE S 292 " --> pdb=" O MET S 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU S 293 " --> pdb=" O LEU S 289 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 310 Processing helix chain 'S' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN S 317 " --> pdb=" O ARG S 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG S 321 " --> pdb=" O GLN S 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA S 322 " --> pdb=" O LEU S 318 " (cutoff:3.500A) Processing helix chain 'S' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP S 349 " --> pdb=" O SER S 346 " (cutoff:3.500A) Processing helix chain 'S' and resid 351 through 356 Processing helix chain 'T' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG T 8 " --> pdb=" O PRO T 5 " (cutoff:3.500A) Processing helix chain 'T' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER T 72 " --> pdb=" O LYS T 68 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 109 Processing helix chain 'T' and resid 129 through 131 No H-bonds generated for 'chain 'T' and resid 129 through 131' Processing helix chain 'T' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL T 136 " --> pdb=" O LEU T 132 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU T 140 " --> pdb=" O VAL T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU T 156 " --> pdb=" O ALA T 153 " (cutoff:3.500A) Processing helix chain 'T' and resid 163 through 168 Processing helix chain 'T' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER T 190 " --> pdb=" O TYR T 186 " (cutoff:3.500A) Processing helix chain 'T' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY T 232 " --> pdb=" O ALA T 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE T 233 " --> pdb=" O ILE T 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 229 through 233' Processing helix chain 'T' and resid 271 through 293 removed outlier: 3.583A pdb=" N GLU T 286 " --> pdb=" O ALA T 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE T 292 " --> pdb=" O MET T 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU T 293 " --> pdb=" O LEU T 289 " (cutoff:3.500A) Processing helix chain 'T' and resid 301 through 310 Processing helix chain 'T' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN T 317 " --> pdb=" O ARG T 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG T 321 " --> pdb=" O GLN T 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA T 322 " --> pdb=" O LEU T 318 " (cutoff:3.500A) Processing helix chain 'T' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP T 349 " --> pdb=" O SER T 346 " (cutoff:3.500A) Processing helix chain 'T' and resid 351 through 356 Processing helix chain 'U' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG U 8 " --> pdb=" O PRO U 5 " (cutoff:3.500A) Processing helix chain 'U' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER U 72 " --> pdb=" O LYS U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 109 Processing helix chain 'U' and resid 129 through 131 No H-bonds generated for 'chain 'U' and resid 129 through 131' Processing helix chain 'U' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL U 136 " --> pdb=" O LEU U 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU U 140 " --> pdb=" O VAL U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU U 156 " --> pdb=" O ALA U 153 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 168 Processing helix chain 'U' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER U 190 " --> pdb=" O TYR U 186 " (cutoff:3.500A) Processing helix chain 'U' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY U 232 " --> pdb=" O ALA U 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE U 233 " --> pdb=" O ILE U 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 229 through 233' Processing helix chain 'U' and resid 271 through 293 removed outlier: 3.583A pdb=" N GLU U 286 " --> pdb=" O ALA U 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE U 292 " --> pdb=" O MET U 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU U 293 " --> pdb=" O LEU U 289 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 310 Processing helix chain 'U' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN U 317 " --> pdb=" O ARG U 313 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG U 321 " --> pdb=" O GLN U 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA U 322 " --> pdb=" O LEU U 318 " (cutoff:3.500A) Processing helix chain 'U' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP U 349 " --> pdb=" O SER U 346 " (cutoff:3.500A) Processing helix chain 'U' and resid 351 through 356 Processing helix chain 'V' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG V 8 " --> pdb=" O PRO V 5 " (cutoff:3.500A) Processing helix chain 'V' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER V 72 " --> pdb=" O LYS V 68 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 109 Processing helix chain 'V' and resid 129 through 131 No H-bonds generated for 'chain 'V' and resid 129 through 131' Processing helix chain 'V' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU V 140 " --> pdb=" O VAL V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 153 through 157 removed outlier: 4.443A pdb=" N GLU V 156 " --> pdb=" O ALA V 153 " (cutoff:3.500A) Processing helix chain 'V' and resid 163 through 168 Processing helix chain 'V' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER V 190 " --> pdb=" O TYR V 186 " (cutoff:3.500A) Processing helix chain 'V' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY V 232 " --> pdb=" O ALA V 229 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N PHE V 233 " --> pdb=" O ILE V 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 229 through 233' Processing helix chain 'V' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU V 286 " --> pdb=" O ALA V 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE V 292 " --> pdb=" O MET V 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU V 293 " --> pdb=" O LEU V 289 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 310 Processing helix chain 'V' and resid 311 through 323 removed outlier: 3.944A pdb=" N GLN V 317 " --> pdb=" O ARG V 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG V 321 " --> pdb=" O GLN V 317 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ALA V 322 " --> pdb=" O LEU V 318 " (cutoff:3.500A) Processing helix chain 'V' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP V 349 " --> pdb=" O SER V 346 " (cutoff:3.500A) Processing helix chain 'V' and resid 351 through 356 Processing helix chain 'W' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG W 8 " --> pdb=" O PRO W 5 " (cutoff:3.500A) Processing helix chain 'W' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER W 72 " --> pdb=" O LYS W 68 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 109 Processing helix chain 'W' and resid 129 through 131 No H-bonds generated for 'chain 'W' and resid 129 through 131' Processing helix chain 'W' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL W 136 " --> pdb=" O LEU W 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU W 140 " --> pdb=" O VAL W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 153 through 157 removed outlier: 4.444A pdb=" N GLU W 156 " --> pdb=" O ALA W 153 " (cutoff:3.500A) Processing helix chain 'W' and resid 163 through 168 Processing helix chain 'W' and resid 186 through 191 removed outlier: 3.646A pdb=" N SER W 190 " --> pdb=" O TYR W 186 " (cutoff:3.500A) Processing helix chain 'W' and resid 229 through 233 removed outlier: 3.765A pdb=" N GLY W 232 " --> pdb=" O ALA W 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE W 233 " --> pdb=" O ILE W 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 229 through 233' Processing helix chain 'W' and resid 271 through 293 removed outlier: 3.584A pdb=" N GLU W 286 " --> pdb=" O ALA W 282 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE W 292 " --> pdb=" O MET W 288 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU W 293 " --> pdb=" O LEU W 289 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 310 Processing helix chain 'W' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN W 317 " --> pdb=" O ARG W 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ARG W 321 " --> pdb=" O GLN W 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA W 322 " --> pdb=" O LEU W 318 " (cutoff:3.500A) Processing helix chain 'W' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP W 349 " --> pdb=" O SER W 346 " (cutoff:3.500A) Processing helix chain 'W' and resid 351 through 356 Processing helix chain 'X' and resid 5 through 9 removed outlier: 3.577A pdb=" N ARG X 8 " --> pdb=" O PRO X 5 " (cutoff:3.500A) Processing helix chain 'X' and resid 66 through 74 removed outlier: 4.672A pdb=" N SER X 72 " --> pdb=" O LYS X 68 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 109 Processing helix chain 'X' and resid 129 through 131 No H-bonds generated for 'chain 'X' and resid 129 through 131' Processing helix chain 'X' and resid 132 through 140 removed outlier: 3.799A pdb=" N VAL X 136 " --> pdb=" O LEU X 132 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU X 140 " --> pdb=" O VAL X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 153 through 157 removed outlier: 4.445A pdb=" N GLU X 156 " --> pdb=" O ALA X 153 " (cutoff:3.500A) Processing helix chain 'X' and resid 163 through 168 Processing helix chain 'X' and resid 186 through 191 removed outlier: 3.647A pdb=" N SER X 190 " --> pdb=" O TYR X 186 " (cutoff:3.500A) Processing helix chain 'X' and resid 229 through 233 removed outlier: 3.764A pdb=" N GLY X 232 " --> pdb=" O ALA X 229 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N PHE X 233 " --> pdb=" O ILE X 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 229 through 233' Processing helix chain 'X' and resid 271 through 293 removed outlier: 3.585A pdb=" N GLU X 286 " --> pdb=" O ALA X 282 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE X 292 " --> pdb=" O MET X 288 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU X 293 " --> pdb=" O LEU X 289 " (cutoff:3.500A) Processing helix chain 'X' and resid 301 through 310 Processing helix chain 'X' and resid 311 through 323 removed outlier: 3.945A pdb=" N GLN X 317 " --> pdb=" O ARG X 313 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ARG X 321 " --> pdb=" O GLN X 317 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA X 322 " --> pdb=" O LEU X 318 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 350 removed outlier: 4.240A pdb=" N ASP X 349 " --> pdb=" O SER X 346 " (cutoff:3.500A) Processing helix chain 'X' and resid 351 through 356 Processing helix chain 'Y' and resid 7 through 9 No H-bonds generated for 'chain 'Y' and resid 7 through 9' Processing helix chain 'Y' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET Y 80 " --> pdb=" O THR Y 76 " (cutoff:3.500A) Processing helix chain 'Z' and resid 7 through 9 No H-bonds generated for 'chain 'Z' and resid 7 through 9' Processing helix chain 'Z' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET Z 80 " --> pdb=" O THR Z 76 " (cutoff:3.500A) Processing helix chain 'a' and resid 9 through 14 Processing helix chain 'a' and resid 21 through 26 Processing helix chain 'a' and resid 28 through 33 Processing helix chain 'a' and resid 41 through 60 removed outlier: 4.676A pdb=" N LYS a 46 " --> pdb=" O VAL a 42 " (cutoff:3.500A) Proline residue: a 47 - end of helix removed outlier: 3.608A pdb=" N GLU a 60 " --> pdb=" O MET a 56 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 125 Processing helix chain 'b' and resid 9 through 14 Processing helix chain 'b' and resid 21 through 26 Processing helix chain 'b' and resid 28 through 33 Processing helix chain 'b' and resid 41 through 60 removed outlier: 4.619A pdb=" N LYS b 46 " --> pdb=" O VAL b 42 " (cutoff:3.500A) Proline residue: b 47 - end of helix removed outlier: 3.580A pdb=" N ALA b 54 " --> pdb=" O LEU b 50 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLU b 60 " --> pdb=" O MET b 56 " (cutoff:3.500A) Processing helix chain 'b' and resid 111 through 125 Processing helix chain 'c' and resid 9 through 14 Processing helix chain 'c' and resid 21 through 26 Processing helix chain 'c' and resid 28 through 33 Processing helix chain 'c' and resid 41 through 60 removed outlier: 4.640A pdb=" N LYS c 46 " --> pdb=" O VAL c 42 " (cutoff:3.500A) Proline residue: c 47 - end of helix removed outlier: 3.621A pdb=" N GLU c 60 " --> pdb=" O MET c 56 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 125 removed outlier: 3.506A pdb=" N LEU c 123 " --> pdb=" O ARG c 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 9 through 14 Processing helix chain 'd' and resid 21 through 26 Processing helix chain 'd' and resid 28 through 32 Processing helix chain 'd' and resid 41 through 60 removed outlier: 4.554A pdb=" N LYS d 46 " --> pdb=" O VAL d 42 " (cutoff:3.500A) Proline residue: d 47 - end of helix removed outlier: 3.584A pdb=" N ALA d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU d 60 " --> pdb=" O MET d 56 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 125 Processing helix chain 'e' and resid 9 through 14 Processing helix chain 'e' and resid 21 through 26 Processing helix chain 'e' and resid 28 through 33 Processing helix chain 'e' and resid 41 through 60 removed outlier: 4.671A pdb=" N LYS e 46 " --> pdb=" O VAL e 42 " (cutoff:3.500A) Proline residue: e 47 - end of helix removed outlier: 3.638A pdb=" N GLU e 60 " --> pdb=" O MET e 56 " (cutoff:3.500A) Processing helix chain 'e' and resid 111 through 125 Processing helix chain 'f' and resid 9 through 14 Processing helix chain 'f' and resid 21 through 26 Processing helix chain 'f' and resid 28 through 33 Processing helix chain 'f' and resid 41 through 60 removed outlier: 4.600A pdb=" N LYS f 46 " --> pdb=" O VAL f 42 " (cutoff:3.500A) Proline residue: f 47 - end of helix removed outlier: 3.593A pdb=" N ALA f 54 " --> pdb=" O LEU f 50 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU f 60 " --> pdb=" O MET f 56 " (cutoff:3.500A) Processing helix chain 'f' and resid 111 through 125 Processing helix chain 'g' and resid 9 through 14 Processing helix chain 'g' and resid 21 through 26 Processing helix chain 'g' and resid 28 through 33 Processing helix chain 'g' and resid 41 through 60 removed outlier: 4.668A pdb=" N LYS g 46 " --> pdb=" O VAL g 42 " (cutoff:3.500A) Proline residue: g 47 - end of helix removed outlier: 3.627A pdb=" N GLU g 60 " --> pdb=" O MET g 56 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 125 removed outlier: 3.513A pdb=" N LEU g 123 " --> pdb=" O ARG g 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 9 through 14 Processing helix chain 'h' and resid 21 through 26 Processing helix chain 'h' and resid 28 through 33 Processing helix chain 'h' and resid 41 through 60 removed outlier: 4.584A pdb=" N LYS h 46 " --> pdb=" O VAL h 42 " (cutoff:3.500A) Proline residue: h 47 - end of helix removed outlier: 3.569A pdb=" N ALA h 54 " --> pdb=" O LEU h 50 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU h 60 " --> pdb=" O MET h 56 " (cutoff:3.500A) Processing helix chain 'h' and resid 111 through 125 Processing helix chain 'i' and resid 9 through 14 Processing helix chain 'i' and resid 21 through 26 Processing helix chain 'i' and resid 28 through 33 Processing helix chain 'i' and resid 41 through 60 removed outlier: 4.657A pdb=" N LYS i 46 " --> pdb=" O VAL i 42 " (cutoff:3.500A) Proline residue: i 47 - end of helix removed outlier: 3.515A pdb=" N ALA i 54 " --> pdb=" O LEU i 50 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU i 60 " --> pdb=" O MET i 56 " (cutoff:3.500A) Processing helix chain 'i' and resid 111 through 125 removed outlier: 3.508A pdb=" N LEU i 123 " --> pdb=" O ARG i 119 " (cutoff:3.500A) Processing helix chain 'j' and resid 9 through 14 Processing helix chain 'j' and resid 21 through 26 Processing helix chain 'j' and resid 28 through 32 Processing helix chain 'j' and resid 41 through 60 removed outlier: 4.609A pdb=" N LYS j 46 " --> pdb=" O VAL j 42 " (cutoff:3.500A) Proline residue: j 47 - end of helix removed outlier: 3.582A pdb=" N ALA j 54 " --> pdb=" O LEU j 50 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU j 60 " --> pdb=" O MET j 56 " (cutoff:3.500A) Processing helix chain 'j' and resid 111 through 125 Processing helix chain 'k' and resid 9 through 14 Processing helix chain 'k' and resid 21 through 26 Processing helix chain 'k' and resid 28 through 33 Processing helix chain 'k' and resid 41 through 60 removed outlier: 4.697A pdb=" N LYS k 46 " --> pdb=" O VAL k 42 " (cutoff:3.500A) Proline residue: k 47 - end of helix removed outlier: 3.512A pdb=" N ALA k 54 " --> pdb=" O LEU k 50 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU k 60 " --> pdb=" O MET k 56 " (cutoff:3.500A) Processing helix chain 'k' and resid 111 through 125 Processing helix chain 'l' and resid 9 through 14 Processing helix chain 'l' and resid 21 through 26 Processing helix chain 'l' and resid 28 through 32 Processing helix chain 'l' and resid 41 through 60 removed outlier: 4.662A pdb=" N LYS l 46 " --> pdb=" O VAL l 42 " (cutoff:3.500A) Proline residue: l 47 - end of helix removed outlier: 3.678A pdb=" N ALA l 54 " --> pdb=" O LEU l 50 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU l 60 " --> pdb=" O MET l 56 " (cutoff:3.500A) Processing helix chain 'l' and resid 111 through 125 Processing helix chain 'm' and resid 7 through 9 No H-bonds generated for 'chain 'm' and resid 7 through 9' Processing helix chain 'm' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET m 80 " --> pdb=" O THR m 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 7 through 9 No H-bonds generated for 'chain 'n' and resid 7 through 9' Processing helix chain 'n' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET n 80 " --> pdb=" O THR n 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 7 through 9 No H-bonds generated for 'chain 'o' and resid 7 through 9' Processing helix chain 'o' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET o 80 " --> pdb=" O THR o 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 7 through 9 No H-bonds generated for 'chain 'p' and resid 7 through 9' Processing helix chain 'p' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET p 80 " --> pdb=" O THR p 76 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET q 80 " --> pdb=" O THR q 76 " (cutoff:3.500A) Processing helix chain 'r' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET r 80 " --> pdb=" O THR r 76 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET s 80 " --> pdb=" O THR s 76 " (cutoff:3.500A) Processing helix chain 't' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET t 80 " --> pdb=" O THR t 76 " (cutoff:3.500A) Processing helix chain 'u' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET u 80 " --> pdb=" O THR u 76 " (cutoff:3.500A) Processing helix chain 'v' and resid 69 through 85 removed outlier: 3.516A pdb=" N MET v 80 " --> pdb=" O THR v 76 " (cutoff:3.500A) Processing helix chain 'w' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET w 80 " --> pdb=" O THR w 76 " (cutoff:3.500A) Processing helix chain 'x' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET x 80 " --> pdb=" O THR x 76 " (cutoff:3.500A) Processing helix chain 'y' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET y 80 " --> pdb=" O THR y 76 " (cutoff:3.500A) Processing helix chain 'z' and resid 69 through 85 removed outlier: 3.517A pdb=" N MET z 80 " --> pdb=" O THR z 76 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 6 through 7 Processing sheet with id=AA2, first strand: chain '1' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG 1 18 " --> pdb=" O LEU 1 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU 1 101 " --> pdb=" O ASP 1 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY 1 102 " --> pdb=" O THR 1 137 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA 1 59 " --> pdb=" O THR 1 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '1' and resid 39 through 43 Processing sheet with id=AA5, first strand: chain '1' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA 2 59 " --> pdb=" O THR 2 131 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '2' and resid 6 through 7 removed outlier: 7.069A pdb=" N TYR 2 6 " --> pdb=" O GLN r 53 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '2' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG 2 18 " --> pdb=" O LEU 2 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU 2 101 " --> pdb=" O ASP 2 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY 2 102 " --> pdb=" O THR 2 137 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '2' and resid 39 through 43 Processing sheet with id=AA9, first strand: chain '2' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA w 59 " --> pdb=" O THR w 131 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 31 through 43 removed outlier: 6.717A pdb=" N ALA A 31 " --> pdb=" O TYR A 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR A 25 " --> pdb=" O ALA A 31 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N GLY A 33 " --> pdb=" O GLY A 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY A 23 " --> pdb=" O GLY A 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER A 35 " --> pdb=" O SER A 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA A 104 " --> pdb=" O TYR A 90 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 52 through 56 Processing sheet with id=AB3, first strand: chain 'B' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA B 31 " --> pdb=" O TYR B 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR B 25 " --> pdb=" O ALA B 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY B 33 " --> pdb=" O GLY B 23 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N GLY B 23 " --> pdb=" O GLY B 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER B 35 " --> pdb=" O SER B 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA B 104 " --> pdb=" O TYR B 90 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 52 through 56 Processing sheet with id=AB5, first strand: chain 'C' and resid 31 through 43 removed outlier: 6.717A pdb=" N ALA C 31 " --> pdb=" O TYR C 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR C 25 " --> pdb=" O ALA C 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY C 33 " --> pdb=" O GLY C 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY C 23 " --> pdb=" O GLY C 33 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N SER C 35 " --> pdb=" O SER C 21 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ALA C 104 " --> pdb=" O TYR C 90 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 52 through 56 Processing sheet with id=AB7, first strand: chain 'D' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA D 31 " --> pdb=" O TYR D 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR D 25 " --> pdb=" O ALA D 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY D 33 " --> pdb=" O GLY D 23 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N GLY D 23 " --> pdb=" O GLY D 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER D 35 " --> pdb=" O SER D 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA D 104 " --> pdb=" O TYR D 90 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 52 through 56 Processing sheet with id=AB9, first strand: chain 'E' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA E 31 " --> pdb=" O TYR E 25 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N TYR E 25 " --> pdb=" O ALA E 31 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N GLY E 33 " --> pdb=" O GLY E 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY E 23 " --> pdb=" O GLY E 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER E 35 " --> pdb=" O SER E 21 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ALA E 104 " --> pdb=" O TYR E 90 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 52 through 56 Processing sheet with id=AC2, first strand: chain 'F' and resid 31 through 43 removed outlier: 6.718A pdb=" N ALA F 31 " --> pdb=" O TYR F 25 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR F 25 " --> pdb=" O ALA F 31 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N GLY F 33 " --> pdb=" O GLY F 23 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N GLY F 23 " --> pdb=" O GLY F 33 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N SER F 35 " --> pdb=" O SER F 21 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N ALA F 104 " --> pdb=" O TYR F 90 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 52 through 56 Processing sheet with id=AC4, first strand: chain 'G' and resid 9 through 11 removed outlier: 6.789A pdb=" N ILE G 10 " --> pdb=" O VAL G 26 " (cutoff:3.500A) removed outlier: 8.866A pdb=" N LEU G 28 " --> pdb=" O ILE G 10 " (cutoff:3.500A) removed outlier: 5.683A pdb=" N GLY G 24 " --> pdb=" O TYR G 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR G 75 " --> pdb=" O GLY G 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL G 26 " --> pdb=" O GLN G 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN G 73 " --> pdb=" O VAL G 26 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N LEU G 28 " --> pdb=" O LEU G 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU G 71 " --> pdb=" O LEU G 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 65 through 75 current: chain 'G' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 124 through 134 current: chain 'H' and resid 23 through 33 removed outlier: 5.682A pdb=" N GLY H 24 " --> pdb=" O TYR H 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR H 75 " --> pdb=" O GLY H 24 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N VAL H 26 " --> pdb=" O GLN H 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN H 73 " --> pdb=" O VAL H 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU H 28 " --> pdb=" O LEU H 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU H 71 " --> pdb=" O LEU H 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 65 through 75 current: chain 'H' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 124 through 134 current: chain 'I' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY I 24 " --> pdb=" O TYR I 75 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N TYR I 75 " --> pdb=" O GLY I 24 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N VAL I 26 " --> pdb=" O GLN I 73 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N GLN I 73 " --> pdb=" O VAL I 26 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N LEU I 28 " --> pdb=" O LEU I 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU I 71 " --> pdb=" O LEU I 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 65 through 75 current: chain 'I' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 124 through 134 current: chain 'J' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY J 24 " --> pdb=" O TYR J 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR J 75 " --> pdb=" O GLY J 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL J 26 " --> pdb=" O GLN J 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN J 73 " --> pdb=" O VAL J 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU J 28 " --> pdb=" O LEU J 71 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N LEU J 71 " --> pdb=" O LEU J 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 65 through 75 current: chain 'J' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 124 through 134 current: chain 'K' and resid 23 through 33 removed outlier: 5.682A pdb=" N GLY K 24 " --> pdb=" O TYR K 75 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N TYR K 75 " --> pdb=" O GLY K 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL K 26 " --> pdb=" O GLN K 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN K 73 " --> pdb=" O VAL K 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU K 28 " --> pdb=" O LEU K 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU K 71 " --> pdb=" O LEU K 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 65 through 75 current: chain 'K' and resid 124 through 134 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 124 through 134 current: chain 'L' and resid 23 through 33 removed outlier: 5.683A pdb=" N GLY L 24 " --> pdb=" O TYR L 75 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR L 75 " --> pdb=" O GLY L 24 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N VAL L 26 " --> pdb=" O GLN L 73 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLN L 73 " --> pdb=" O VAL L 26 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N LEU L 28 " --> pdb=" O LEU L 71 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N LEU L 71 " --> pdb=" O LEU L 28 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 65 through 75 current: chain 'L' and resid 124 through 134 Processing sheet with id=AC5, first strand: chain 'G' and resid 40 through 45 removed outlier: 3.758A pdb=" N THR G 40 " --> pdb=" O GLU G 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL G 58 " --> pdb=" O VAL G 141 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'G' and resid 115 through 116 Processing sheet with id=AC7, first strand: chain 'G' and resid 143 through 144 removed outlier: 4.544A pdb=" N VAL M 298 " --> pdb=" O ILE G 144 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 149 through 151 removed outlier: 3.882A pdb=" N ASN G 150 " --> pdb=" O ILE M 363 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N VAL M 365 " --> pdb=" O ASN G 150 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR H 40 " --> pdb=" O GLU H 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL H 58 " --> pdb=" O VAL H 141 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 115 through 116 Processing sheet with id=AD2, first strand: chain 'H' and resid 143 through 144 removed outlier: 4.560A pdb=" N VAL N 298 " --> pdb=" O ILE H 144 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 149 through 151 removed outlier: 3.860A pdb=" N ASN H 150 " --> pdb=" O ILE N 363 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N VAL N 365 " --> pdb=" O ASN H 150 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR I 40 " --> pdb=" O GLU I 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL I 58 " --> pdb=" O VAL I 141 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 115 through 116 Processing sheet with id=AD6, first strand: chain 'I' and resid 143 through 144 removed outlier: 4.867A pdb=" N VAL O 298 " --> pdb=" O ILE I 144 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 149 through 151 removed outlier: 3.873A pdb=" N ASN I 150 " --> pdb=" O ILE O 363 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL O 365 " --> pdb=" O ASN I 150 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'J' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR J 40 " --> pdb=" O GLU J 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL J 58 " --> pdb=" O VAL J 141 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'J' and resid 115 through 116 Processing sheet with id=AE1, first strand: chain 'J' and resid 143 through 144 removed outlier: 4.856A pdb=" N VAL P 298 " --> pdb=" O ILE J 144 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 149 through 151 removed outlier: 3.872A pdb=" N ASN J 150 " --> pdb=" O ILE P 363 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N VAL P 365 " --> pdb=" O ASN J 150 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'K' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR K 40 " --> pdb=" O GLU K 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL K 58 " --> pdb=" O VAL K 141 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'K' and resid 115 through 116 Processing sheet with id=AE5, first strand: chain 'K' and resid 143 through 144 removed outlier: 4.511A pdb=" N VAL Q 298 " --> pdb=" O ILE K 144 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 149 through 151 removed outlier: 3.817A pdb=" N ASN K 150 " --> pdb=" O ILE Q 363 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N VAL Q 365 " --> pdb=" O ASN K 150 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'L' and resid 40 through 45 removed outlier: 3.759A pdb=" N THR L 40 " --> pdb=" O GLU L 63 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N VAL L 58 " --> pdb=" O VAL L 141 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'L' and resid 115 through 116 Processing sheet with id=AE9, first strand: chain 'L' and resid 143 through 144 removed outlier: 4.480A pdb=" N VAL R 298 " --> pdb=" O ILE L 144 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'L' and resid 149 through 151 removed outlier: 3.800A pdb=" N ASN L 150 " --> pdb=" O ILE R 363 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N VAL R 365 " --> pdb=" O ASN L 150 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'M' and resid 10 through 12 removed outlier: 6.255A pdb=" N ASN M 11 " --> pdb=" O ILE N 378 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N TYR N 375 " --> pdb=" O ALA T 360 " (cutoff:3.500A) removed outlier: 8.182A pdb=" N ALA T 362 " --> pdb=" O TYR N 375 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N VAL N 377 " --> pdb=" O ALA T 362 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N GLN T 364 " --> pdb=" O VAL N 377 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'M' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN M 29 " --> pdb=" O LYS M 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU M 30 " --> pdb=" O THR M 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE M 120 " --> pdb=" O MET M 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA M 176 " --> pdb=" O ALA M 146 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'M' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL M 269 " --> pdb=" O LEU M 265 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'P' and resid 10 through 12 removed outlier: 6.916A pdb=" N VAL M 377 " --> pdb=" O ILE S 363 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N VAL S 365 " --> pdb=" O VAL M 377 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'N' and resid 10 through 12 removed outlier: 6.012A pdb=" N ASN N 11 " --> pdb=" O ILE Q 378 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL Q 377 " --> pdb=" O ILE W 363 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N VAL W 365 " --> pdb=" O VAL Q 377 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN N 29 " --> pdb=" O LYS N 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU N 30 " --> pdb=" O THR N 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE N 120 " --> pdb=" O MET N 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA N 176 " --> pdb=" O ALA N 146 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'N' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL N 269 " --> pdb=" O LEU N 265 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'O' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN O 29 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU O 30 " --> pdb=" O THR O 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE O 120 " --> pdb=" O MET O 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA O 176 " --> pdb=" O ALA O 146 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'O' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL O 269 " --> pdb=" O LEU O 265 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'R' and resid 10 through 12 removed outlier: 6.948A pdb=" N VAL O 377 " --> pdb=" O ILE U 363 " (cutoff:3.500A) removed outlier: 8.434A pdb=" N VAL U 365 " --> pdb=" O VAL O 377 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'P' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN P 29 " --> pdb=" O LYS P 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU P 30 " --> pdb=" O THR P 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE P 120 " --> pdb=" O MET P 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA P 176 " --> pdb=" O ALA P 146 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'P' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL P 269 " --> pdb=" O LEU P 265 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'P' and resid 375 through 378 removed outlier: 9.051A pdb=" N TYR P 375 " --> pdb=" O PRO V 361 " (cutoff:3.500A) removed outlier: 9.369A pdb=" N ILE V 363 " --> pdb=" O TYR P 375 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N VAL P 377 " --> pdb=" O ILE V 363 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N VAL V 365 " --> pdb=" O VAL P 377 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'Q' and resid 10 through 12 removed outlier: 6.026A pdb=" N ASN Q 11 " --> pdb=" O ILE R 378 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N VAL R 377 " --> pdb=" O ILE X 363 " (cutoff:3.500A) removed outlier: 8.393A pdb=" N VAL X 365 " --> pdb=" O VAL R 377 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'Q' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN Q 29 " --> pdb=" O LYS Q 84 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N LEU Q 30 " --> pdb=" O THR Q 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE Q 120 " --> pdb=" O MET Q 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA Q 176 " --> pdb=" O ALA Q 146 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'Q' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL Q 269 " --> pdb=" O LEU Q 265 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'R' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN R 29 " --> pdb=" O LYS R 84 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEU R 30 " --> pdb=" O THR R 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE R 120 " --> pdb=" O MET R 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA R 176 " --> pdb=" O ALA R 146 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'R' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL R 269 " --> pdb=" O LEU R 265 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'S' and resid 15 through 16 removed outlier: 6.506A pdb=" N THR S 15 " --> pdb=" O MET T 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH2 Processing sheet with id=AH3, first strand: chain 'S' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN S 29 " --> pdb=" O LYS S 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU S 30 " --> pdb=" O THR S 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE S 120 " --> pdb=" O MET S 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA S 176 " --> pdb=" O ALA S 146 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'S' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL S 269 " --> pdb=" O LEU S 265 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'S' and resid 381 through 382 Processing sheet with id=AH6, first strand: chain 'T' and resid 15 through 16 removed outlier: 6.296A pdb=" N THR T 15 " --> pdb=" O MET W 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'T' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN T 29 " --> pdb=" O LYS T 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU T 30 " --> pdb=" O THR T 121 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ILE T 120 " --> pdb=" O MET T 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA T 176 " --> pdb=" O ALA T 146 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'T' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL T 269 " --> pdb=" O LEU T 265 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'U' and resid 15 through 16 removed outlier: 6.641A pdb=" N THR U 15 " --> pdb=" O MET V 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'U' and resid 84 through 85 removed outlier: 6.163A pdb=" N GLN U 29 " --> pdb=" O LYS U 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU U 30 " --> pdb=" O THR U 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE U 120 " --> pdb=" O MET U 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA U 176 " --> pdb=" O ALA U 146 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'U' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL U 269 " --> pdb=" O LEU U 265 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'U' and resid 381 through 382 Processing sheet with id=AI4, first strand: chain 'V' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN V 29 " --> pdb=" O LYS V 84 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N LEU V 30 " --> pdb=" O THR V 121 " (cutoff:3.500A) removed outlier: 6.123A pdb=" N ILE V 120 " --> pdb=" O MET V 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA V 176 " --> pdb=" O ALA V 146 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'V' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL V 269 " --> pdb=" O LEU V 265 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'W' and resid 15 through 16 removed outlier: 6.265A pdb=" N THR W 15 " --> pdb=" O MET X 382 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'W' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN W 29 " --> pdb=" O LYS W 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU W 30 " --> pdb=" O THR W 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE W 120 " --> pdb=" O MET W 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA W 176 " --> pdb=" O ALA W 146 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'W' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL W 269 " --> pdb=" O LEU W 265 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'X' and resid 84 through 85 removed outlier: 6.164A pdb=" N GLN X 29 " --> pdb=" O LYS X 84 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N LEU X 30 " --> pdb=" O THR X 121 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ILE X 120 " --> pdb=" O MET X 147 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA X 176 " --> pdb=" O ALA X 146 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'X' and resid 264 through 266 removed outlier: 6.802A pdb=" N VAL X 269 " --> pdb=" O LEU X 265 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'Y' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG Y 18 " --> pdb=" O LEU Y 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU Y 101 " --> pdb=" O ASP Y 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY Y 102 " --> pdb=" O THR Y 137 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'Y' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA Y 59 " --> pdb=" O THR Y 131 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'Y' and resid 39 through 43 Processing sheet with id=AJ5, first strand: chain 'Y' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA Z 59 " --> pdb=" O THR Z 131 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'Z' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG Z 18 " --> pdb=" O LEU Z 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU Z 101 " --> pdb=" O ASP Z 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY Z 102 " --> pdb=" O THR Z 137 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'Z' and resid 39 through 43 Processing sheet with id=AJ8, first strand: chain 'Z' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA m 59 " --> pdb=" O THR m 131 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'a' and resid 79 through 83 removed outlier: 6.825A pdb=" N THR a 90 " --> pdb=" O LEU a 80 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ARG a 82 " --> pdb=" O SER a 88 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N SER a 88 " --> pdb=" O ARG a 82 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N LEU l 80 " --> pdb=" O PHE a 91 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER l 81 " --> pdb=" O THR l 90 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR l 89 " --> pdb=" O ARG k 82 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N LEU k 80 " --> pdb=" O PHE l 91 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N THR k 90 " --> pdb=" O LEU k 80 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG k 82 " --> pdb=" O SER k 88 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N SER k 88 " --> pdb=" O ARG k 82 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N LEU j 80 " --> pdb=" O PHE k 91 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER j 81 " --> pdb=" O THR j 90 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU i 80 " --> pdb=" O PHE j 91 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR i 90 " --> pdb=" O LEU i 80 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ARG i 82 " --> pdb=" O SER i 88 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N SER i 88 " --> pdb=" O ARG i 82 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N LEU h 80 " --> pdb=" O PHE i 91 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER h 81 " --> pdb=" O THR h 90 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N LEU g 80 " --> pdb=" O PHE h 91 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N THR g 90 " --> pdb=" O LEU g 80 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ARG g 82 " --> pdb=" O SER g 88 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N SER g 88 " --> pdb=" O ARG g 82 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N LEU f 80 " --> pdb=" O PHE g 91 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER f 81 " --> pdb=" O THR f 90 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR f 89 " --> pdb=" O ARG e 82 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N LEU e 80 " --> pdb=" O PHE f 91 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N THR e 90 " --> pdb=" O LEU e 80 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG e 82 " --> pdb=" O SER e 88 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N SER e 88 " --> pdb=" O ARG e 82 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N LEU d 80 " --> pdb=" O PHE e 91 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER d 81 " --> pdb=" O THR d 90 " (cutoff:3.500A) removed outlier: 5.488A pdb=" N LEU c 80 " --> pdb=" O PHE d 91 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N THR c 90 " --> pdb=" O LEU c 80 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ARG c 82 " --> pdb=" O SER c 88 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N SER c 88 " --> pdb=" O ARG c 82 " (cutoff:3.500A) removed outlier: 5.613A pdb=" N LEU b 80 " --> pdb=" O PHE c 91 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER b 81 " --> pdb=" O THR b 90 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR b 89 " --> pdb=" O ARG a 82 " (cutoff:3.500A) removed outlier: 5.519A pdb=" N LEU a 80 " --> pdb=" O PHE b 91 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'm' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG m 18 " --> pdb=" O LEU m 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU m 101 " --> pdb=" O ASP m 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY m 102 " --> pdb=" O THR m 137 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'm' and resid 39 through 43 Processing sheet with id=AK3, first strand: chain 'm' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA n 59 " --> pdb=" O THR n 131 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'n' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG n 18 " --> pdb=" O LEU n 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU n 101 " --> pdb=" O ASP n 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY n 102 " --> pdb=" O THR n 137 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'n' and resid 39 through 43 Processing sheet with id=AK6, first strand: chain 'n' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA o 59 " --> pdb=" O THR o 131 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'o' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG o 18 " --> pdb=" O LEU o 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU o 101 " --> pdb=" O ASP o 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY o 102 " --> pdb=" O THR o 137 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'o' and resid 39 through 43 Processing sheet with id=AK9, first strand: chain 'o' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA p 59 " --> pdb=" O THR p 131 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'p' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG p 18 " --> pdb=" O LEU p 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU p 101 " --> pdb=" O ASP p 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY p 102 " --> pdb=" O THR p 137 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'p' and resid 39 through 43 Processing sheet with id=AL3, first strand: chain 'q' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG q 18 " --> pdb=" O LEU q 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU q 101 " --> pdb=" O ASP q 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY q 102 " --> pdb=" O THR q 137 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'q' and resid 108 through 110 removed outlier: 3.834A pdb=" N ALA q 59 " --> pdb=" O THR q 131 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'q' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA r 59 " --> pdb=" O THR r 131 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'r' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG r 18 " --> pdb=" O LEU r 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU r 101 " --> pdb=" O ASP r 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY r 102 " --> pdb=" O THR r 137 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'r' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA s 59 " --> pdb=" O THR s 131 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 's' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG s 18 " --> pdb=" O LEU s 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU s 101 " --> pdb=" O ASP s 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY s 102 " --> pdb=" O THR s 137 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 's' and resid 39 through 43 Processing sheet with id=AM1, first strand: chain 's' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA t 59 " --> pdb=" O THR t 131 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 't' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG t 18 " --> pdb=" O LEU t 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU t 101 " --> pdb=" O ASP t 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY t 102 " --> pdb=" O THR t 137 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 't' and resid 39 through 43 Processing sheet with id=AM4, first strand: chain 't' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA u 59 " --> pdb=" O THR u 131 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'u' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG u 18 " --> pdb=" O LEU u 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU u 101 " --> pdb=" O ASP u 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY u 102 " --> pdb=" O THR u 137 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'u' and resid 39 through 43 Processing sheet with id=AM7, first strand: chain 'u' and resid 116 through 117 removed outlier: 3.834A pdb=" N ALA v 59 " --> pdb=" O THR v 131 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'v' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG v 18 " --> pdb=" O LEU v 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU v 101 " --> pdb=" O ASP v 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY v 102 " --> pdb=" O THR v 137 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'v' and resid 39 through 43 Processing sheet with id=AN1, first strand: chain 'w' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG w 18 " --> pdb=" O LEU w 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU w 101 " --> pdb=" O ASP w 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY w 102 " --> pdb=" O THR w 137 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'w' and resid 39 through 43 Processing sheet with id=AN3, first strand: chain 'w' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA x 59 " --> pdb=" O THR x 131 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'x' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG x 18 " --> pdb=" O LEU x 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU x 101 " --> pdb=" O ASP x 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY x 102 " --> pdb=" O THR x 137 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'x' and resid 39 through 43 Processing sheet with id=AN6, first strand: chain 'x' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA y 59 " --> pdb=" O THR y 131 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'y' and resid 18 through 19 removed outlier: 3.662A pdb=" N ARG y 18 " --> pdb=" O LEU y 15 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLU y 101 " --> pdb=" O ASP y 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLY y 102 " --> pdb=" O THR y 137 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'y' and resid 39 through 43 Processing sheet with id=AN9, first strand: chain 'y' and resid 116 through 117 removed outlier: 3.835A pdb=" N ALA z 59 " --> pdb=" O THR z 131 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'z' and resid 18 through 19 removed outlier: 3.661A pdb=" N ARG z 18 " --> pdb=" O LEU z 15 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLU z 101 " --> pdb=" O ASP z 96 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLY z 102 " --> pdb=" O THR z 137 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'z' and resid 39 through 43 2121 hydrogen bonds defined for protein. 5877 hydrogen bond angles 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: 34.47 Time building geometry restraints manager: 24.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 26431 1.34 - 1.45: 11569 1.45 - 1.57: 41818 1.57 - 1.69: 0 1.69 - 1.81: 492 Bond restraints: 80310 Sorted by residual: bond pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 1.473 1.525 -0.052 1.40e-02 5.10e+03 1.38e+01 bond pdb=" C TYR h 62 " pdb=" N PRO h 63 " ideal model delta sigma weight residual 1.335 1.382 -0.047 1.38e-02 5.25e+03 1.18e+01 bond pdb=" C TYR c 62 " pdb=" N PRO c 63 " ideal model delta sigma weight residual 1.334 1.386 -0.052 2.34e-02 1.83e+03 5.02e+00 bond pdb=" C TYR d 62 " pdb=" N PRO d 63 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.62e+00 bond pdb=" C TYR e 62 " pdb=" N PRO e 63 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.55e+00 ... (remaining 80305 not shown) Histogram of bond angle deviations from ideal: 99.43 - 106.35: 2544 106.35 - 113.27: 43940 113.27 - 120.19: 28143 120.19 - 127.11: 33810 127.11 - 134.02: 919 Bond angle restraints: 109356 Sorted by residual: angle pdb=" CA PRO f 63 " pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 112.00 99.43 12.57 1.40e+00 5.10e-01 8.06e+01 angle pdb=" C TYR f 62 " pdb=" N PRO f 63 " pdb=" CD PRO f 63 " ideal model delta sigma weight residual 125.00 106.61 18.39 4.10e+00 5.95e-02 2.01e+01 angle pdb=" N ASP W 255 " pdb=" CA ASP W 255 " pdb=" C ASP W 255 " ideal model delta sigma weight residual 113.18 108.31 4.87 1.21e+00 6.83e-01 1.62e+01 angle pdb=" N ASP T 255 " pdb=" CA ASP T 255 " pdb=" C ASP T 255 " ideal model delta sigma weight residual 113.18 108.33 4.85 1.21e+00 6.83e-01 1.60e+01 angle pdb=" N ASP P 255 " pdb=" CA ASP P 255 " pdb=" C ASP P 255 " ideal model delta sigma weight residual 113.18 108.33 4.85 1.21e+00 6.83e-01 1.60e+01 ... (remaining 109351 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.83: 42234 13.83 - 27.66: 3925 27.66 - 41.48: 1133 41.48 - 55.31: 481 55.31 - 69.14: 149 Dihedral angle restraints: 47922 sinusoidal: 18330 harmonic: 29592 Sorted by residual: dihedral pdb=" CA ASN X 77 " pdb=" C ASN X 77 " pdb=" N PRO X 78 " pdb=" CA PRO X 78 " ideal model delta harmonic sigma weight residual 180.00 154.88 25.12 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA ASN Q 77 " pdb=" C ASN Q 77 " pdb=" N PRO Q 78 " pdb=" CA PRO Q 78 " ideal model delta harmonic sigma weight residual 180.00 154.88 25.12 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA ASN V 77 " pdb=" C ASN V 77 " pdb=" N PRO V 78 " pdb=" CA PRO V 78 " ideal model delta harmonic sigma weight residual 180.00 154.89 25.11 0 5.00e+00 4.00e-02 2.52e+01 ... (remaining 47919 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 7348 0.032 - 0.065: 3471 0.065 - 0.097: 948 0.097 - 0.130: 645 0.130 - 0.162: 116 Chirality restraints: 12528 Sorted by residual: chirality pdb=" CA PHE m 90 " pdb=" N PHE m 90 " pdb=" C PHE m 90 " pdb=" CB PHE m 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.57e-01 chirality pdb=" CA PHE o 90 " pdb=" N PHE o 90 " pdb=" C PHE o 90 " pdb=" CB PHE o 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.55e-01 chirality pdb=" CA PHE y 90 " pdb=" N PHE y 90 " pdb=" C PHE y 90 " pdb=" CB PHE y 90 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.48e-01 ... (remaining 12525 not shown) Planarity restraints: 14310 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TYR f 62 " 0.144 5.00e-02 4.00e+02 2.05e-01 6.70e+01 pdb=" N PRO f 63 " -0.353 5.00e-02 4.00e+02 pdb=" CA PRO f 63 " 0.121 5.00e-02 4.00e+02 pdb=" CD PRO f 63 " 0.087 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR i 62 " 0.041 5.00e-02 4.00e+02 6.23e-02 6.20e+00 pdb=" N PRO i 63 " -0.108 5.00e-02 4.00e+02 pdb=" CA PRO i 63 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO i 63 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR k 62 " -0.040 5.00e-02 4.00e+02 6.11e-02 5.98e+00 pdb=" N PRO k 63 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO k 63 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO k 63 " -0.035 5.00e-02 4.00e+02 ... (remaining 14307 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.67: 2129 2.67 - 3.23: 75404 3.23 - 3.79: 115390 3.79 - 4.34: 158672 4.34 - 4.90: 262788 Nonbonded interactions: 614383 Sorted by model distance: nonbonded pdb=" OE1 GLN H 73 " pdb=" OH TYR H 75 " model vdw 2.116 2.440 nonbonded pdb=" OE1 GLN L 73 " pdb=" OH TYR L 75 " model vdw 2.117 2.440 nonbonded pdb=" OE1 GLN I 73 " pdb=" OH TYR I 75 " model vdw 2.117 2.440 nonbonded pdb=" OE1 GLN G 73 " pdb=" OH TYR G 75 " model vdw 2.117 2.440 nonbonded pdb=" OE1 GLN J 73 " pdb=" OH TYR J 75 " model vdw 2.117 2.440 ... (remaining 614378 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain 'Y' selection = chain 'Z' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' } 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 group one per residue 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: 2.150 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: 0.050 Extract box with map and model: 9.070 Check model and map are aligned: 0.840 Set scattering table: 0.530 Process input model: 160.320 Find NCS groups from input model: 4.540 Set up NCS constraints: 0.990 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: 0.010 Load rotamer database and sin/cos tables:2.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 180.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7260 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 : 0.005 0.052 80310 Z= 0.319 Angle : 0.661 18.394 109356 Z= 0.380 Chirality : 0.046 0.162 12528 Planarity : 0.004 0.205 14310 Dihedral : 13.588 69.138 28902 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 12.84 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.99 % Favored : 91.00 % Rotamer: Outliers : 8.30 % Allowed : 9.84 % Favored : 81.86 % 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: -2.65 (0.08), residues: 10188 helix: -0.88 (0.11), residues: 2076 sheet: -0.48 (0.12), residues: 1782 loop : -2.61 (0.07), residues: 6330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 68 HIS 0.004 0.001 HIS L 105 PHE 0.024 0.002 PHE w 90 TYR 0.010 0.002 TYR h 62 ARG 0.006 0.001 ARG e 65 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3120 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 691 poor density : 2429 time to evaluate : 6.491 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: 1 3 MET cc_start: 0.1008 (tmm) cc_final: 0.0554 (tpt) REVERT: 1 19 ARG cc_start: 0.7196 (mtp180) cc_final: 0.5822 (mpt180) REVERT: 1 78 LYS cc_start: 0.8630 (tppt) cc_final: 0.8372 (mmtt) REVERT: 1 100 ASN cc_start: 0.7654 (m-40) cc_final: 0.7292 (m110) REVERT: 1 124 VAL cc_start: 0.8677 (t) cc_final: 0.8439 (p) REVERT: 1 133 GLU cc_start: 0.7459 (mt-10) cc_final: 0.7210 (mt-10) REVERT: 2 1 MET cc_start: 0.3481 (mtp) cc_final: 0.3240 (mtp) REVERT: 2 78 LYS cc_start: 0.8548 (tppt) cc_final: 0.8161 (mmtt) REVERT: 2 124 VAL cc_start: 0.8584 (t) cc_final: 0.8302 (p) REVERT: A 90 TYR cc_start: 0.6870 (m-10) cc_final: 0.6408 (m-10) REVERT: B 41 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7260 (pt) REVERT: C 14 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7540 (mm-30) REVERT: C 41 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7313 (pt) REVERT: D 14 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7593 (mm-30) REVERT: D 28 ARG cc_start: 0.7509 (mmt180) cc_final: 0.5852 (tpt170) REVERT: E 14 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7677 (mm-30) REVERT: E 41 ILE cc_start: 0.7727 (OUTLIER) cc_final: 0.7118 (pt) REVERT: F 41 ILE cc_start: 0.7840 (OUTLIER) cc_final: 0.7628 (pt) REVERT: G 90 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7846 (t80) REVERT: G 106 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.5640 (tt0) REVERT: G 137 ASP cc_start: 0.7902 (m-30) cc_final: 0.7531 (m-30) REVERT: H 36 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.7247 (mt0) REVERT: H 90 PHE cc_start: 0.8645 (OUTLIER) cc_final: 0.7732 (t80) REVERT: H 106 GLU cc_start: 0.6192 (OUTLIER) cc_final: 0.5581 (tt0) REVERT: H 137 ASP cc_start: 0.8051 (m-30) cc_final: 0.7730 (m-30) REVERT: I 36 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.7180 (mt0) REVERT: I 90 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.7732 (t80) REVERT: I 106 GLU cc_start: 0.6197 (OUTLIER) cc_final: 0.5532 (tt0) REVERT: I 137 ASP cc_start: 0.8050 (m-30) cc_final: 0.7724 (m-30) REVERT: J 39 ARG cc_start: 0.8348 (ttt-90) cc_final: 0.8060 (ttp-170) REVERT: J 106 GLU cc_start: 0.6230 (OUTLIER) cc_final: 0.5543 (tt0) REVERT: J 137 ASP cc_start: 0.8012 (m-30) cc_final: 0.7753 (m-30) REVERT: K 106 GLU cc_start: 0.6274 (OUTLIER) cc_final: 0.5596 (tt0) REVERT: K 137 ASP cc_start: 0.8011 (m-30) cc_final: 0.7779 (m-30) REVERT: L 90 PHE cc_start: 0.8481 (OUTLIER) cc_final: 0.7876 (t80) REVERT: L 106 GLU cc_start: 0.6331 (OUTLIER) cc_final: 0.5555 (tt0) REVERT: L 137 ASP cc_start: 0.7878 (m-30) cc_final: 0.7497 (m-30) REVERT: M 151 ASN cc_start: 0.7589 (m-40) cc_final: 0.6091 (p0) REVERT: M 198 ARG cc_start: 0.7549 (OUTLIER) cc_final: 0.7315 (mmm160) REVERT: M 207 TYR cc_start: 0.7016 (p90) cc_final: 0.6268 (p90) REVERT: M 293 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7655 (tt) REVERT: M 294 ASN cc_start: 0.8742 (m-40) cc_final: 0.8360 (m110) REVERT: N 3 LYS cc_start: 0.6703 (mptt) cc_final: 0.6439 (mmmm) REVERT: N 145 ILE cc_start: 0.8394 (OUTLIER) cc_final: 0.8184 (tt) REVERT: N 198 ARG cc_start: 0.7833 (OUTLIER) cc_final: 0.7486 (mmm160) REVERT: N 207 TYR cc_start: 0.6749 (p90) cc_final: 0.5914 (p90) REVERT: N 259 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8036 (tt) REVERT: N 293 LEU cc_start: 0.8004 (OUTLIER) cc_final: 0.7712 (tt) REVERT: O 24 ARG cc_start: 0.7075 (pmt-80) cc_final: 0.6520 (mtp180) REVERT: O 151 ASN cc_start: 0.7362 (m-40) cc_final: 0.6050 (p0) REVERT: O 180 HIS cc_start: 0.6382 (t-90) cc_final: 0.6058 (t70) REVERT: O 207 TYR cc_start: 0.6965 (p90) cc_final: 0.6733 (p90) REVERT: O 293 LEU cc_start: 0.7650 (OUTLIER) cc_final: 0.7431 (tt) REVERT: O 296 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6344 (p0) REVERT: P 122 LEU cc_start: 0.6930 (OUTLIER) cc_final: 0.5821 (pp) REVERT: P 151 ASN cc_start: 0.7219 (m-40) cc_final: 0.6106 (p0) REVERT: P 259 LEU cc_start: 0.8064 (OUTLIER) cc_final: 0.7355 (tt) REVERT: P 296 ASP cc_start: 0.6903 (OUTLIER) cc_final: 0.6486 (p0) REVERT: Q 24 ARG cc_start: 0.7077 (pmt-80) cc_final: 0.6735 (mmm160) REVERT: Q 122 LEU cc_start: 0.7616 (OUTLIER) cc_final: 0.7401 (pp) REVERT: Q 207 TYR cc_start: 0.6822 (p90) cc_final: 0.6206 (p90) REVERT: Q 259 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.7864 (tt) REVERT: R 3 LYS cc_start: 0.6406 (mptt) cc_final: 0.6204 (mmmt) REVERT: R 44 THR cc_start: 0.5761 (p) cc_final: 0.4909 (m) REVERT: R 55 GLU cc_start: 0.5309 (mp0) cc_final: 0.4988 (mp0) REVERT: R 191 MET cc_start: 0.7648 (mtp) cc_final: 0.7133 (mtp) REVERT: R 207 TYR cc_start: 0.7101 (p90) cc_final: 0.5982 (p90) REVERT: R 293 LEU cc_start: 0.7951 (OUTLIER) cc_final: 0.7614 (tt) REVERT: S 81 ILE cc_start: 0.7135 (OUTLIER) cc_final: 0.6649 (mt) REVERT: S 147 MET cc_start: 0.5046 (mtp) cc_final: 0.4207 (mtp) REVERT: S 161 THR cc_start: 0.7262 (OUTLIER) cc_final: 0.6988 (p) REVERT: S 208 THR cc_start: 0.2775 (OUTLIER) cc_final: 0.2364 (p) REVERT: S 211 PHE cc_start: 0.7233 (t80) cc_final: 0.7011 (t80) REVERT: S 337 GLU cc_start: 0.7005 (tt0) cc_final: 0.6650 (tm-30) REVERT: S 375 TYR cc_start: 0.7262 (t80) cc_final: 0.6814 (t80) REVERT: T 198 ARG cc_start: 0.6853 (OUTLIER) cc_final: 0.6518 (mmm160) REVERT: T 205 SER cc_start: 0.7071 (p) cc_final: 0.6808 (p) REVERT: T 212 LYS cc_start: 0.5228 (mmmm) cc_final: 0.4440 (ptmt) REVERT: T 265 LEU cc_start: 0.5827 (OUTLIER) cc_final: 0.5596 (mt) REVERT: T 377 VAL cc_start: 0.7796 (t) cc_final: 0.7590 (m) REVERT: U 187 LEU cc_start: 0.8828 (mt) cc_final: 0.8543 (mt) REVERT: U 208 THR cc_start: 0.3106 (OUTLIER) cc_final: 0.2835 (p) REVERT: U 212 LYS cc_start: 0.5087 (mmmm) cc_final: 0.4866 (ptmt) REVERT: U 265 LEU cc_start: 0.6235 (OUTLIER) cc_final: 0.5867 (mt) REVERT: V 81 ILE cc_start: 0.7294 (OUTLIER) cc_final: 0.6794 (mt) REVERT: V 198 ARG cc_start: 0.6594 (OUTLIER) cc_final: 0.6295 (mmm160) REVERT: V 212 LYS cc_start: 0.5838 (mmmm) cc_final: 0.4523 (ptmt) REVERT: V 265 LEU cc_start: 0.5437 (OUTLIER) cc_final: 0.5122 (mt) REVERT: W 147 MET cc_start: 0.4509 (mtp) cc_final: 0.4151 (mtp) REVERT: W 180 HIS cc_start: 0.6781 (t-90) cc_final: 0.6484 (t-90) REVERT: W 211 PHE cc_start: 0.7271 (t80) cc_final: 0.7008 (t80) REVERT: W 265 LEU cc_start: 0.6442 (OUTLIER) cc_final: 0.6035 (mt) REVERT: W 382 MET cc_start: 0.6415 (ttp) cc_final: 0.5940 (ttm) REVERT: X 81 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6836 (mt) REVERT: X 169 LYS cc_start: 0.5434 (ttpm) cc_final: 0.5083 (ttmt) REVERT: X 293 LEU cc_start: 0.7873 (OUTLIER) cc_final: 0.7571 (tt) REVERT: Y 48 SER cc_start: 0.8331 (p) cc_final: 0.7899 (t) REVERT: Y 78 LYS cc_start: 0.9000 (tppt) cc_final: 0.8756 (tppt) REVERT: Z 24 MET cc_start: 0.7462 (mmm) cc_final: 0.7238 (mmt) REVERT: Z 48 SER cc_start: 0.8179 (p) cc_final: 0.7831 (t) REVERT: Z 53 GLN cc_start: 0.8214 (OUTLIER) cc_final: 0.6560 (tm-30) REVERT: Z 54 THR cc_start: 0.8209 (p) cc_final: 0.7933 (t) REVERT: Z 78 LYS cc_start: 0.9069 (tppt) cc_final: 0.8793 (tppt) REVERT: a 29 ILE cc_start: 0.8003 (mm) cc_final: 0.7802 (mm) REVERT: a 79 ILE cc_start: 0.8555 (mp) cc_final: 0.8339 (tt) REVERT: a 108 TYR cc_start: 0.8092 (m-80) cc_final: 0.7841 (m-80) REVERT: b 45 GLN cc_start: 0.6289 (mt0) cc_final: 0.6034 (mp10) REVERT: b 52 LEU cc_start: 0.8312 (tp) cc_final: 0.8094 (tp) REVERT: b 62 TYR cc_start: 0.6441 (OUTLIER) cc_final: 0.5472 (t80) REVERT: b 117 PHE cc_start: 0.6996 (t80) cc_final: 0.6765 (t80) REVERT: c 29 ILE cc_start: 0.8005 (mm) cc_final: 0.7727 (mm) REVERT: c 79 ILE cc_start: 0.8534 (mp) cc_final: 0.8273 (tt) REVERT: d 11 LYS cc_start: 0.7773 (mttt) cc_final: 0.7145 (mttp) REVERT: d 52 LEU cc_start: 0.8057 (tp) cc_final: 0.7756 (tt) REVERT: d 83 LYS cc_start: 0.8408 (ttmt) cc_final: 0.8193 (ttpp) REVERT: e 25 VAL cc_start: 0.5260 (t) cc_final: 0.4936 (p) REVERT: e 55 HIS cc_start: 0.7727 (t70) cc_final: 0.7525 (t-90) REVERT: f 11 LYS cc_start: 0.7989 (mttt) cc_final: 0.7549 (mtmm) REVERT: f 62 TYR cc_start: 0.6734 (OUTLIER) cc_final: 0.5830 (t80) REVERT: f 119 ARG cc_start: 0.7242 (ptm-80) cc_final: 0.6897 (ptm-80) REVERT: g 79 ILE cc_start: 0.8536 (mp) cc_final: 0.8300 (tt) REVERT: h 11 LYS cc_start: 0.7744 (mttt) cc_final: 0.7540 (mttp) REVERT: h 14 TYR cc_start: 0.7514 (m-10) cc_final: 0.7108 (m-80) REVERT: h 52 LEU cc_start: 0.8090 (tp) cc_final: 0.7687 (tp) REVERT: h 62 TYR cc_start: 0.6048 (OUTLIER) cc_final: 0.4910 (t80) REVERT: h 117 PHE cc_start: 0.7184 (t80) cc_final: 0.6903 (t80) REVERT: i 25 VAL cc_start: 0.5117 (t) cc_final: 0.4905 (p) REVERT: i 62 TYR cc_start: 0.5291 (OUTLIER) cc_final: 0.4976 (t80) REVERT: i 79 ILE cc_start: 0.8624 (mp) cc_final: 0.8293 (tt) REVERT: i 108 TYR cc_start: 0.7928 (m-80) cc_final: 0.7667 (m-80) REVERT: j 11 LYS cc_start: 0.8105 (mttt) cc_final: 0.7624 (mtmm) REVERT: k 56 MET cc_start: 0.6933 (mmt) cc_final: 0.6722 (mmm) REVERT: k 62 TYR cc_start: 0.4768 (OUTLIER) cc_final: 0.3732 (t80) REVERT: k 79 ILE cc_start: 0.8497 (mp) cc_final: 0.8223 (tt) REVERT: l 11 LYS cc_start: 0.7953 (mttt) cc_final: 0.7515 (mtmm) REVERT: l 45 GLN cc_start: 0.6141 (mt0) cc_final: 0.5843 (mp10) REVERT: l 52 LEU cc_start: 0.8375 (tp) cc_final: 0.7844 (tt) REVERT: m 48 SER cc_start: 0.8282 (p) cc_final: 0.7926 (t) REVERT: m 53 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.6991 (tm-30) REVERT: n 28 ASP cc_start: 0.7566 (t0) cc_final: 0.7246 (p0) REVERT: n 48 SER cc_start: 0.8470 (p) cc_final: 0.8045 (t) REVERT: n 53 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.8024 (tp40) REVERT: o 24 MET cc_start: 0.7539 (mmm) cc_final: 0.7299 (mmt) REVERT: o 48 SER cc_start: 0.8433 (p) cc_final: 0.8044 (t) REVERT: o 53 GLN cc_start: 0.8163 (OUTLIER) cc_final: 0.6475 (tm-30) REVERT: o 54 THR cc_start: 0.8234 (p) cc_final: 0.7890 (t) REVERT: o 78 LYS cc_start: 0.9079 (tppt) cc_final: 0.8816 (tppt) REVERT: p 24 MET cc_start: 0.7434 (mmm) cc_final: 0.7211 (mmt) REVERT: p 48 SER cc_start: 0.8218 (p) cc_final: 0.7997 (t) REVERT: p 53 GLN cc_start: 0.8287 (OUTLIER) cc_final: 0.7941 (tp40) REVERT: p 129 ILE cc_start: 0.8066 (mt) cc_final: 0.7764 (mm) REVERT: q 1 MET cc_start: -0.0018 (mtp) cc_final: -0.0864 (tmm) REVERT: q 16 ASP cc_start: 0.7865 (t0) cc_final: 0.7597 (t0) REVERT: q 18 ARG cc_start: 0.8048 (mtm-85) cc_final: 0.7816 (mtp180) REVERT: r 1 MET cc_start: 0.0669 (mtp) cc_final: -0.0036 (tmm) REVERT: r 18 ARG cc_start: 0.7838 (mtm-85) cc_final: 0.7511 (mtp85) REVERT: r 117 SER cc_start: 0.8286 (m) cc_final: 0.7987 (m) REVERT: s 1 MET cc_start: 0.0692 (mtp) cc_final: -0.0678 (tmm) REVERT: s 41 MET cc_start: 0.8190 (tpp) cc_final: 0.7950 (tpp) REVERT: t 1 MET cc_start: 0.0111 (mtp) cc_final: -0.0491 (tmm) REVERT: t 16 ASP cc_start: 0.8078 (t0) cc_final: 0.7752 (t0) REVERT: t 28 ASP cc_start: 0.7789 (t0) cc_final: 0.7225 (p0) REVERT: t 50 LEU cc_start: 0.8942 (tp) cc_final: 0.8713 (tt) REVERT: t 80 MET cc_start: 0.8571 (mmm) cc_final: 0.8253 (mmp) REVERT: t 115 ASP cc_start: 0.5903 (OUTLIER) cc_final: 0.5670 (m-30) REVERT: t 117 SER cc_start: 0.8648 (m) cc_final: 0.8440 (m) REVERT: u 1 MET cc_start: 0.0249 (mtp) cc_final: -0.0463 (tmm) REVERT: u 18 ARG cc_start: 0.8127 (mtm-85) cc_final: 0.7703 (mtp85) REVERT: u 41 MET cc_start: 0.8267 (tpp) cc_final: 0.7660 (tpp) REVERT: v 1 MET cc_start: 0.0356 (mtp) cc_final: -0.0295 (tmm) REVERT: v 3 MET cc_start: 0.2320 (tmm) cc_final: 0.1931 (tmm) REVERT: v 18 ARG cc_start: 0.7998 (mtm-85) cc_final: 0.7756 (mtp180) REVERT: v 78 LYS cc_start: 0.9041 (tppt) cc_final: 0.8761 (tppp) REVERT: v 117 SER cc_start: 0.8337 (m) cc_final: 0.7815 (m) REVERT: w 1 MET cc_start: 0.3054 (mtp) cc_final: 0.2643 (mtp) REVERT: w 37 ASP cc_start: 0.7034 (OUTLIER) cc_final: 0.6826 (m-30) REVERT: w 78 LYS cc_start: 0.8521 (tppt) cc_final: 0.8271 (mmtt) REVERT: x 37 ASP cc_start: 0.7017 (OUTLIER) cc_final: 0.6807 (m-30) REVERT: x 38 VAL cc_start: 0.8255 (t) cc_final: 0.8048 (t) REVERT: x 78 LYS cc_start: 0.8703 (tppt) cc_final: 0.8338 (mmtt) REVERT: x 124 VAL cc_start: 0.8393 (t) cc_final: 0.8109 (p) REVERT: y 1 MET cc_start: 0.2341 (mtp) cc_final: 0.2001 (mtp) REVERT: y 3 MET cc_start: 0.0657 (tmm) cc_final: 0.0443 (tpt) REVERT: y 8 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.7975 (tpt) REVERT: y 41 MET cc_start: 0.7974 (tpp) cc_final: 0.7752 (tpp) REVERT: y 78 LYS cc_start: 0.8605 (tppt) cc_final: 0.8304 (mmtt) REVERT: y 115 ASP cc_start: 0.6348 (OUTLIER) cc_final: 0.6063 (m-30) REVERT: y 116 ASP cc_start: 0.7453 (m-30) cc_final: 0.7123 (m-30) REVERT: y 123 VAL cc_start: 0.8581 (OUTLIER) cc_final: 0.8378 (t) REVERT: z 78 LYS cc_start: 0.8557 (tppt) cc_final: 0.8226 (mmtt) REVERT: z 116 ASP cc_start: 0.7550 (m-30) cc_final: 0.7217 (m-30) REVERT: z 124 VAL cc_start: 0.8353 (t) cc_final: 0.8063 (p) REVERT: z 133 GLU cc_start: 0.7470 (mt-10) cc_final: 0.7207 (mt-10) outliers start: 691 outliers final: 271 residues processed: 2901 average time/residue: 0.7707 time to fit residues: 3829.4136 Evaluate side-chains 1970 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1640 time to evaluate : 6.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 36 GLN Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 90 PHE Chi-restraints excluded: chain G residue 106 GLU Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 36 GLN Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 90 PHE Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 90 PHE Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 36 GLN Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 90 PHE Chi-restraints excluded: chain J residue 106 GLU Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 36 GLN Chi-restraints excluded: chain K residue 50 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 106 GLU Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 36 GLN Chi-restraints excluded: chain L residue 50 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 90 PHE Chi-restraints excluded: chain L residue 106 GLU Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 37 VAL Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 198 ARG Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 265 LEU Chi-restraints excluded: chain M residue 293 LEU Chi-restraints excluded: chain M residue 295 ASN Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 198 ARG Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 265 LEU Chi-restraints excluded: chain N residue 293 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 201 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 265 LEU Chi-restraints excluded: chain O residue 293 LEU Chi-restraints excluded: chain O residue 295 ASN Chi-restraints excluded: chain O residue 296 ASP Chi-restraints excluded: chain O residue 347 VAL Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 265 LEU Chi-restraints excluded: chain P residue 295 ASN Chi-restraints excluded: chain P residue 296 ASP Chi-restraints excluded: chain P residue 347 VAL Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 265 LEU Chi-restraints excluded: chain Q residue 295 ASN Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 37 VAL Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 265 LEU Chi-restraints excluded: chain R residue 293 LEU Chi-restraints excluded: chain R residue 295 ASN Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 347 VAL Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 208 THR Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 293 LEU Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 265 LEU Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 369 TYR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 369 TYR Chi-restraints excluded: chain V residue 17 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 208 THR Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 265 LEU Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain V residue 369 TYR Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 265 LEU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 208 THR Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 301 THR Chi-restraints excluded: chain X residue 369 TYR Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 93 ASP Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 65 ARG Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 53 GLN Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 93 ASP Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 93 ASP Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 115 ASP Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 37 ASP Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 115 ASP Chi-restraints excluded: chain y residue 123 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 115 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 861 optimal weight: 4.9990 chunk 773 optimal weight: 20.0000 chunk 428 optimal weight: 20.0000 chunk 264 optimal weight: 8.9990 chunk 521 optimal weight: 10.0000 chunk 413 optimal weight: 20.0000 chunk 799 optimal weight: 9.9990 chunk 309 optimal weight: 10.0000 chunk 486 optimal weight: 8.9990 chunk 595 optimal weight: 8.9990 chunk 926 optimal weight: 9.9990 overall best weight: 8.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 111 GLN G 14 GLN ** G 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 14 GLN ** H 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 14 GLN ** I 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 GLN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 14 GLN ** K 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 14 GLN ** L 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 294 ASN ** M 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 379 ASN N 168 HIS ** N 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 379 ASN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 294 ASN O 379 ASN ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 294 ASN ** P 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 379 ASN Q 168 HIS ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 374 HIS Q 379 ASN R 168 HIS ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 379 ASN S 40 GLN S 112 ASN S 245 HIS S 374 HIS ** T 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 40 GLN T 112 ASN T 115 GLN T 245 HIS ** T 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 40 GLN U 245 HIS U 374 HIS V 40 GLN V 112 ASN ** V 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 374 HIS W 40 GLN ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 245 HIS ** W 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 40 GLN X 245 HIS ** X 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 121 ASN a 124 ASN ** b 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 76 ASN c 104 ASN d 76 ASN e 124 ASN ** f 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 124 ASN ** h 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 45 GLN ** h 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 76 ASN i 124 ASN j 45 GLN j 76 ASN k 115 GLN k 124 ASN l 76 ASN m 121 ASN n 121 ASN ** o 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 121 ASN p 121 ASN ** q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 120 ASN s 100 ASN s 120 ASN ** t 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 111 GLN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7532 moved from start: 0.3295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.075 80310 Z= 0.495 Angle : 0.833 14.549 109356 Z= 0.433 Chirality : 0.052 0.267 12528 Planarity : 0.007 0.239 14310 Dihedral : 9.835 59.366 11708 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 15.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.02 % Favored : 88.98 % Rotamer: Outliers : 8.28 % Allowed : 16.86 % Favored : 74.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.02 % 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: -2.78 (0.08), residues: 10188 helix: -0.87 (0.11), residues: 2052 sheet: -0.62 (0.12), residues: 1812 loop : -2.73 (0.07), residues: 6324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP C 36 HIS 0.013 0.002 HIS u 72 PHE 0.046 0.004 PHE U 211 TYR 0.022 0.002 TYR O 194 ARG 0.033 0.001 ARG W 297 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2323 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 689 poor density : 1634 time to evaluate : 6.633 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: 1 100 ASN cc_start: 0.7818 (m-40) cc_final: 0.7400 (m110) REVERT: 2 1 MET cc_start: 0.3372 (mtp) cc_final: 0.3098 (mtp) REVERT: 2 3 MET cc_start: 0.1000 (tmm) cc_final: 0.0211 (tpt) REVERT: 2 78 LYS cc_start: 0.8476 (tppt) cc_final: 0.8259 (mmtt) REVERT: A 28 ARG cc_start: 0.7365 (mmt180) cc_final: 0.5785 (tpt170) REVERT: A 38 ASP cc_start: 0.8464 (m-30) cc_final: 0.8159 (m-30) REVERT: B 41 ILE cc_start: 0.7813 (OUTLIER) cc_final: 0.7357 (pt) REVERT: C 14 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7545 (mt-10) REVERT: F 28 ARG cc_start: 0.7404 (mmt180) cc_final: 0.5705 (tpt170) REVERT: F 41 ILE cc_start: 0.7872 (OUTLIER) cc_final: 0.7369 (pt) REVERT: G 137 ASP cc_start: 0.7971 (m-30) cc_final: 0.7592 (m-30) REVERT: H 36 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.7276 (mt0) REVERT: H 137 ASP cc_start: 0.8130 (m-30) cc_final: 0.7821 (m-30) REVERT: I 36 GLN cc_start: 0.7758 (OUTLIER) cc_final: 0.7294 (mt0) REVERT: I 137 ASP cc_start: 0.8145 (m-30) cc_final: 0.7811 (m-30) REVERT: J 137 ASP cc_start: 0.8171 (m-30) cc_final: 0.7896 (m-30) REVERT: K 137 ASP cc_start: 0.8240 (m-30) cc_final: 0.7926 (m-30) REVERT: L 137 ASP cc_start: 0.7976 (m-30) cc_final: 0.7581 (m-30) REVERT: M 3 LYS cc_start: 0.7073 (mptt) cc_final: 0.6859 (mmmt) REVERT: M 23 ARG cc_start: 0.7753 (OUTLIER) cc_final: 0.7490 (tpt-90) REVERT: M 105 THR cc_start: 0.7793 (p) cc_final: 0.7511 (t) REVERT: M 128 ASP cc_start: 0.6058 (OUTLIER) cc_final: 0.5343 (t0) REVERT: M 327 LEU cc_start: 0.8406 (tp) cc_final: 0.7771 (pt) REVERT: N 83 LEU cc_start: 0.8305 (tp) cc_final: 0.8076 (tp) REVERT: N 105 THR cc_start: 0.7909 (p) cc_final: 0.7578 (t) REVERT: N 128 ASP cc_start: 0.6138 (OUTLIER) cc_final: 0.5568 (t0) REVERT: N 259 LEU cc_start: 0.8425 (OUTLIER) cc_final: 0.8123 (tt) REVERT: N 327 LEU cc_start: 0.8401 (tp) cc_final: 0.7741 (pt) REVERT: N 382 MET cc_start: 0.8717 (ttp) cc_final: 0.8407 (ttt) REVERT: O 24 ARG cc_start: 0.7506 (pmt-80) cc_final: 0.6834 (mmm160) REVERT: O 105 THR cc_start: 0.7789 (p) cc_final: 0.7429 (t) REVERT: O 128 ASP cc_start: 0.6643 (OUTLIER) cc_final: 0.5963 (t0) REVERT: O 151 ASN cc_start: 0.7880 (m-40) cc_final: 0.6137 (p0) REVERT: O 180 HIS cc_start: 0.6416 (t-90) cc_final: 0.6094 (t70) REVERT: O 327 LEU cc_start: 0.8265 (tp) cc_final: 0.7826 (pt) REVERT: O 382 MET cc_start: 0.8589 (ttp) cc_final: 0.8222 (ttt) REVERT: P 24 ARG cc_start: 0.7431 (pmt-80) cc_final: 0.6805 (mmm160) REVERT: P 128 ASP cc_start: 0.6517 (OUTLIER) cc_final: 0.5743 (t0) REVERT: P 151 ASN cc_start: 0.7613 (m-40) cc_final: 0.6108 (p0) REVERT: P 207 TYR cc_start: 0.7499 (p90) cc_final: 0.6905 (p90) REVERT: P 259 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7575 (tt) REVERT: P 327 LEU cc_start: 0.8360 (tp) cc_final: 0.8069 (pt) REVERT: Q 24 ARG cc_start: 0.7471 (pmt-80) cc_final: 0.6885 (mmm160) REVERT: Q 105 THR cc_start: 0.7803 (p) cc_final: 0.7549 (t) REVERT: Q 128 ASP cc_start: 0.6285 (OUTLIER) cc_final: 0.5669 (t0) REVERT: Q 207 TYR cc_start: 0.8192 (p90) cc_final: 0.7322 (p90) REVERT: Q 249 THR cc_start: 0.8588 (OUTLIER) cc_final: 0.8312 (m) REVERT: Q 257 GLU cc_start: 0.6919 (pm20) cc_final: 0.6510 (pm20) REVERT: Q 259 LEU cc_start: 0.8519 (OUTLIER) cc_final: 0.7979 (tt) REVERT: R 3 LYS cc_start: 0.7009 (mptt) cc_final: 0.6802 (mmmt) REVERT: R 24 ARG cc_start: 0.7567 (pmt-80) cc_final: 0.6823 (mtp180) REVERT: R 105 THR cc_start: 0.7833 (p) cc_final: 0.7568 (t) REVERT: R 128 ASP cc_start: 0.6172 (OUTLIER) cc_final: 0.5684 (t0) REVERT: R 327 LEU cc_start: 0.8323 (tp) cc_final: 0.7659 (pt) REVERT: R 353 SER cc_start: 0.6644 (m) cc_final: 0.6378 (t) REVERT: S 81 ILE cc_start: 0.6666 (OUTLIER) cc_final: 0.6209 (mt) REVERT: S 161 THR cc_start: 0.7425 (OUTLIER) cc_final: 0.7206 (p) REVERT: T 198 ARG cc_start: 0.6872 (OUTLIER) cc_final: 0.6591 (mmm160) REVERT: T 382 MET cc_start: 0.7275 (ttp) cc_final: 0.6877 (ptm) REVERT: U 180 HIS cc_start: 0.7007 (t-90) cc_final: 0.6666 (t-90) REVERT: U 382 MET cc_start: 0.6988 (ptm) cc_final: 0.5407 (mmt) REVERT: V 198 ARG cc_start: 0.6818 (OUTLIER) cc_final: 0.6460 (mmm160) REVERT: V 211 PHE cc_start: 0.7257 (t80) cc_final: 0.6950 (t80) REVERT: V 212 LYS cc_start: 0.5724 (mmmm) cc_final: 0.4448 (ptmt) REVERT: X 169 LYS cc_start: 0.5472 (OUTLIER) cc_final: 0.5104 (mtmt) REVERT: X 382 MET cc_start: 0.6653 (ttm) cc_final: 0.6447 (ttm) REVERT: Y 48 SER cc_start: 0.8271 (p) cc_final: 0.7899 (t) REVERT: Y 101 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7577 (tt0) REVERT: Y 129 ILE cc_start: 0.8414 (mt) cc_final: 0.8197 (mm) REVERT: Z 48 SER cc_start: 0.8215 (p) cc_final: 0.7919 (t) REVERT: Z 53 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.6898 (tm-30) REVERT: Z 101 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7472 (tt0) REVERT: Z 116 ASP cc_start: 0.8198 (m-30) cc_final: 0.7903 (m-30) REVERT: a 57 LEU cc_start: 0.7099 (tp) cc_final: 0.6829 (mm) REVERT: a 79 ILE cc_start: 0.8438 (mp) cc_final: 0.8174 (tt) REVERT: a 93 ARG cc_start: 0.8249 (OUTLIER) cc_final: 0.7462 (ttt180) REVERT: b 45 GLN cc_start: 0.6288 (mt0) cc_final: 0.6072 (mt0) REVERT: b 52 LEU cc_start: 0.8361 (tp) cc_final: 0.7815 (tp) REVERT: c 17 PHE cc_start: 0.6971 (m-80) cc_final: 0.6696 (m-80) REVERT: c 50 LEU cc_start: 0.7418 (OUTLIER) cc_final: 0.7126 (mp) REVERT: c 77 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.7493 (ttm110) REVERT: c 79 ILE cc_start: 0.8410 (mp) cc_final: 0.8202 (tt) REVERT: f 11 LYS cc_start: 0.8284 (mttt) cc_final: 0.7737 (mtmm) REVERT: f 52 LEU cc_start: 0.7855 (tp) cc_final: 0.7529 (mt) REVERT: g 79 ILE cc_start: 0.8423 (mp) cc_final: 0.8171 (tt) REVERT: h 11 LYS cc_start: 0.7986 (mttt) cc_final: 0.7524 (mppt) REVERT: h 31 GLU cc_start: 0.6077 (mm-30) cc_final: 0.5551 (tp30) REVERT: h 45 GLN cc_start: 0.6019 (mt0) cc_final: 0.5647 (mp10) REVERT: h 62 TYR cc_start: 0.5928 (OUTLIER) cc_final: 0.5009 (t80) REVERT: h 83 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8164 (tttp) REVERT: i 79 ILE cc_start: 0.8419 (mp) cc_final: 0.8167 (tt) REVERT: j 11 LYS cc_start: 0.8291 (mttt) cc_final: 0.7669 (mppt) REVERT: j 73 ASP cc_start: 0.6910 (OUTLIER) cc_final: 0.6211 (p0) REVERT: k 16 GLU cc_start: 0.7268 (tt0) cc_final: 0.7052 (tt0) REVERT: k 77 ARG cc_start: 0.7971 (OUTLIER) cc_final: 0.6898 (ttm170) REVERT: k 79 ILE cc_start: 0.8296 (mp) cc_final: 0.8037 (tt) REVERT: l 11 LYS cc_start: 0.8200 (mttt) cc_final: 0.7689 (mtmm) REVERT: l 52 LEU cc_start: 0.8068 (tp) cc_final: 0.7683 (mt) REVERT: l 83 LYS cc_start: 0.8575 (ttmt) cc_final: 0.8279 (tttp) REVERT: m 19 ARG cc_start: 0.7412 (mtp180) cc_final: 0.6966 (ttm170) REVERT: m 48 SER cc_start: 0.8202 (p) cc_final: 0.7908 (t) REVERT: m 101 GLU cc_start: 0.8134 (OUTLIER) cc_final: 0.7411 (tt0) REVERT: n 28 ASP cc_start: 0.7662 (t0) cc_final: 0.7410 (p0) REVERT: n 53 GLN cc_start: 0.8541 (OUTLIER) cc_final: 0.7072 (tm-30) REVERT: n 101 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7383 (tt0) REVERT: o 3 MET cc_start: 0.7906 (mmm) cc_final: 0.7668 (mmp) REVERT: o 48 SER cc_start: 0.8215 (p) cc_final: 0.7991 (t) REVERT: o 53 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: o 101 GLU cc_start: 0.8104 (OUTLIER) cc_final: 0.7504 (tt0) REVERT: o 116 ASP cc_start: 0.8213 (m-30) cc_final: 0.7922 (m-30) REVERT: p 24 MET cc_start: 0.7180 (mmm) cc_final: 0.6942 (mmt) REVERT: p 48 SER cc_start: 0.8374 (p) cc_final: 0.7960 (t) REVERT: p 53 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8161 (tp40) REVERT: p 101 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7416 (tt0) REVERT: p 129 ILE cc_start: 0.8366 (mt) cc_final: 0.8056 (mm) REVERT: q 16 ASP cc_start: 0.8166 (t0) cc_final: 0.7922 (t0) REVERT: q 18 ARG cc_start: 0.7969 (mtm-85) cc_final: 0.7617 (mtp180) REVERT: q 41 MET cc_start: 0.8278 (tpp) cc_final: 0.7681 (tpt) REVERT: q 101 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7304 (tt0) REVERT: r 18 ARG cc_start: 0.8094 (mtm-85) cc_final: 0.7684 (mtp85) REVERT: r 101 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7380 (tt0) REVERT: r 117 SER cc_start: 0.8442 (m) cc_final: 0.8216 (m) REVERT: s 8 MET cc_start: 0.8560 (tpt) cc_final: 0.8269 (tpt) REVERT: s 101 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7710 (tt0) REVERT: t 1 MET cc_start: 0.1687 (mtp) cc_final: 0.0025 (tpt) REVERT: t 16 ASP cc_start: 0.8094 (t0) cc_final: 0.7842 (t0) REVERT: t 41 MET cc_start: 0.8180 (tpp) cc_final: 0.7677 (tpt) REVERT: t 101 GLU cc_start: 0.8126 (OUTLIER) cc_final: 0.7533 (tt0) REVERT: u 1 MET cc_start: 0.0825 (mtp) cc_final: -0.0085 (tmm) REVERT: u 18 ARG cc_start: 0.8200 (mtm-85) cc_final: 0.7852 (mtp180) REVERT: u 27 ASP cc_start: 0.8181 (OUTLIER) cc_final: 0.7442 (t0) REVERT: u 101 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7312 (tt0) REVERT: v 1 MET cc_start: 0.1965 (mtp) cc_final: 0.0143 (tpt) REVERT: v 18 ARG cc_start: 0.8166 (mtm-85) cc_final: 0.7805 (mtp180) REVERT: v 101 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7693 (tm-30) REVERT: w 1 MET cc_start: 0.3105 (mtp) cc_final: 0.2458 (mtp) REVERT: w 78 LYS cc_start: 0.8617 (tppt) cc_final: 0.8313 (mmtt) REVERT: x 1 MET cc_start: 0.4237 (mtp) cc_final: 0.3618 (mtp) REVERT: x 3 MET cc_start: 0.0939 (tmm) cc_final: 0.0632 (tpt) REVERT: y 41 MET cc_start: 0.8136 (tpp) cc_final: 0.7658 (tpp) REVERT: y 78 LYS cc_start: 0.8452 (tppt) cc_final: 0.8229 (mmtt) REVERT: y 100 ASN cc_start: 0.7694 (m110) cc_final: 0.7427 (t0) REVERT: y 115 ASP cc_start: 0.6281 (OUTLIER) cc_final: 0.6075 (m-30) REVERT: y 123 VAL cc_start: 0.8646 (t) cc_final: 0.8440 (t) REVERT: z 33 SER cc_start: 0.8560 (t) cc_final: 0.8057 (t) REVERT: z 78 LYS cc_start: 0.8580 (tppt) cc_final: 0.8266 (mmtt) REVERT: z 115 ASP cc_start: 0.6609 (OUTLIER) cc_final: 0.6265 (m-30) REVERT: z 124 VAL cc_start: 0.8576 (t) cc_final: 0.8364 (p) outliers start: 689 outliers final: 467 residues processed: 2134 average time/residue: 0.7201 time to fit residues: 2639.5896 Evaluate side-chains 1945 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 513 poor density : 1432 time to evaluate : 6.486 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 38 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain A residue 16 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 16 THR Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 8 THR Chi-restraints excluded: chain G residue 36 GLN Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 36 GLN Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 50 ASP Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 50 ASP Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 8 THR Chi-restraints excluded: chain L residue 36 GLN Chi-restraints excluded: chain L residue 50 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 23 ARG Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 249 THR Chi-restraints excluded: chain M residue 295 ASN Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 13 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 224 SER Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain N residue 341 THR Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 218 ARG Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 296 ASP Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain O residue 350 ILE Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 249 THR Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 295 ASN Chi-restraints excluded: chain P residue 347 VAL Chi-restraints excluded: chain P residue 350 ILE Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 224 SER Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 249 THR Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 284 THR Chi-restraints excluded: chain Q residue 295 ASN Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 341 THR Chi-restraints excluded: chain Q residue 346 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 128 ASP Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 295 ASN Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 341 THR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain R residue 382 MET Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 348 PHE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 169 LYS Chi-restraints excluded: chain T residue 178 PHE Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 37 VAL Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 169 LYS Chi-restraints excluded: chain U residue 178 PHE Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 265 LEU Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 208 THR Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 230 ILE Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 37 VAL Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 265 LEU Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 348 PHE Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 169 LYS Chi-restraints excluded: chain X residue 178 PHE Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 131 THR Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain Z residue 131 THR Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 20 VAL Chi-restraints excluded: chain b residue 32 VAL Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 50 LEU Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 20 VAL Chi-restraints excluded: chain f residue 32 VAL Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 84 VAL Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 32 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 20 VAL Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 73 ASP Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 77 ARG Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 84 VAL Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 20 VAL Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 65 ARG Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 84 VAL Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 93 ASP Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 54 THR Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 131 THR Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain o residue 131 THR Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 40 THR Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 93 ASP Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 131 THR Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain r residue 141 LEU Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain s residue 141 LEU Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain u residue 141 LEU Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 20 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 38 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 37 ASP Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 38 VAL Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 115 ASP Chi-restraints excluded: chain y residue 124 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 38 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 115 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 514 optimal weight: 10.0000 chunk 287 optimal weight: 0.9980 chunk 770 optimal weight: 20.0000 chunk 630 optimal weight: 0.9990 chunk 255 optimal weight: 9.9990 chunk 927 optimal weight: 5.9990 chunk 1002 optimal weight: 10.0000 chunk 826 optimal weight: 6.9990 chunk 920 optimal weight: 1.9990 chunk 316 optimal weight: 8.9990 chunk 744 optimal weight: 9.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 36 GLN ** H 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 36 GLN M 168 HIS M 374 HIS ** N 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 295 ASN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 374 HIS ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 245 HIS ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 245 HIS T 374 HIS U 245 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 180 HIS ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 245 HIS ** W 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 374 HIS Y 121 ASN ** Z 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN ** b 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 GLN c 124 ASN e 45 GLN e 124 ASN f 45 GLN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 124 ASN h 55 HIS j 45 GLN ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.3618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 80310 Z= 0.230 Angle : 0.650 13.473 109356 Z= 0.332 Chirality : 0.046 0.197 12528 Planarity : 0.005 0.091 14310 Dihedral : 8.663 59.909 11583 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.82 % Favored : 92.18 % Rotamer: Outliers : 7.03 % Allowed : 19.06 % Favored : 73.91 % 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: -2.45 (0.08), residues: 10188 helix: -0.52 (0.11), residues: 2160 sheet: -0.35 (0.13), residues: 1674 loop : -2.54 (0.07), residues: 6354 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 36 HIS 0.010 0.001 HIS j 55 PHE 0.034 0.002 PHE N 211 TYR 0.025 0.002 TYR V 369 ARG 0.006 0.000 ARG O 218 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2109 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 585 poor density : 1524 time to evaluate : 8.147 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 100 ASN cc_start: 0.7686 (m-40) cc_final: 0.7261 (m110) REVERT: 2 3 MET cc_start: 0.0873 (tmm) cc_final: 0.0275 (tpt) REVERT: 2 24 MET cc_start: 0.7599 (tpt) cc_final: 0.7090 (tpp) REVERT: 2 74 GLN cc_start: 0.8185 (tt0) cc_final: 0.7851 (tt0) REVERT: 2 78 LYS cc_start: 0.8509 (tppt) cc_final: 0.8253 (mmtt) REVERT: A 28 ARG cc_start: 0.7292 (mmt180) cc_final: 0.5740 (tpt170) REVERT: A 51 ARG cc_start: 0.8093 (mtp85) cc_final: 0.7349 (mtt-85) REVERT: B 14 GLU cc_start: 0.7799 (mm-30) cc_final: 0.7525 (mt-10) REVERT: B 41 ILE cc_start: 0.7686 (OUTLIER) cc_final: 0.7323 (pt) REVERT: B 90 TYR cc_start: 0.7018 (m-10) cc_final: 0.6651 (m-10) REVERT: C 14 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7429 (mt-10) REVERT: C 41 ILE cc_start: 0.7674 (OUTLIER) cc_final: 0.7312 (pt) REVERT: C 90 TYR cc_start: 0.6986 (m-10) cc_final: 0.6631 (m-10) REVERT: C 98 ASP cc_start: 0.6679 (m-30) cc_final: 0.6226 (t0) REVERT: D 1 MET cc_start: 0.4482 (tpt) cc_final: 0.4061 (tpt) REVERT: E 41 ILE cc_start: 0.7703 (OUTLIER) cc_final: 0.7388 (pt) REVERT: E 98 ASP cc_start: 0.6868 (m-30) cc_final: 0.6309 (t70) REVERT: F 28 ARG cc_start: 0.7374 (mmt180) cc_final: 0.5688 (tpt170) REVERT: F 41 ILE cc_start: 0.7765 (OUTLIER) cc_final: 0.7395 (pt) REVERT: G 71 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8670 (tm) REVERT: G 137 ASP cc_start: 0.7985 (m-30) cc_final: 0.7587 (m-30) REVERT: G 146 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7912 (mm-40) REVERT: H 113 ILE cc_start: 0.8690 (OUTLIER) cc_final: 0.8180 (pt) REVERT: H 137 ASP cc_start: 0.8047 (m-30) cc_final: 0.7757 (m-30) REVERT: I 137 ASP cc_start: 0.8031 (m-30) cc_final: 0.7743 (m-30) REVERT: J 137 ASP cc_start: 0.8138 (m-30) cc_final: 0.7821 (m-30) REVERT: K 137 ASP cc_start: 0.8167 (m-30) cc_final: 0.7836 (m-30) REVERT: L 71 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8672 (tm) REVERT: L 137 ASP cc_start: 0.7982 (m-30) cc_final: 0.7589 (m-30) REVERT: L 146 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7925 (mm-40) REVERT: M 3 LYS cc_start: 0.7078 (mptt) cc_final: 0.6855 (mmmt) REVERT: M 105 THR cc_start: 0.7841 (p) cc_final: 0.7545 (t) REVERT: M 128 ASP cc_start: 0.6119 (OUTLIER) cc_final: 0.5408 (t0) REVERT: M 207 TYR cc_start: 0.6968 (p90) cc_final: 0.6425 (p90) REVERT: M 327 LEU cc_start: 0.8372 (tp) cc_final: 0.7788 (pt) REVERT: N 83 LEU cc_start: 0.8248 (tp) cc_final: 0.8004 (tp) REVERT: N 105 THR cc_start: 0.7917 (p) cc_final: 0.7582 (t) REVERT: N 128 ASP cc_start: 0.6104 (OUTLIER) cc_final: 0.5336 (t0) REVERT: N 207 TYR cc_start: 0.7613 (p90) cc_final: 0.7235 (p90) REVERT: N 253 ILE cc_start: 0.7598 (mt) cc_final: 0.7360 (mm) REVERT: N 257 GLU cc_start: 0.7079 (pm20) cc_final: 0.6662 (pm20) REVERT: N 259 LEU cc_start: 0.8421 (OUTLIER) cc_final: 0.8172 (tt) REVERT: N 327 LEU cc_start: 0.8334 (tp) cc_final: 0.7867 (pt) REVERT: N 382 MET cc_start: 0.8600 (ttp) cc_final: 0.8190 (ttt) REVERT: O 79 ARG cc_start: 0.7564 (ttp80) cc_final: 0.7263 (ttp-170) REVERT: O 105 THR cc_start: 0.7814 (p) cc_final: 0.7424 (t) REVERT: O 128 ASP cc_start: 0.6581 (OUTLIER) cc_final: 0.5987 (t0) REVERT: O 151 ASN cc_start: 0.7632 (m-40) cc_final: 0.6090 (p0) REVERT: O 207 TYR cc_start: 0.7000 (p90) cc_final: 0.6354 (p90) REVERT: O 327 LEU cc_start: 0.8012 (tp) cc_final: 0.7768 (pt) REVERT: O 382 MET cc_start: 0.8417 (ttp) cc_final: 0.8057 (ttt) REVERT: P 24 ARG cc_start: 0.7331 (pmt-80) cc_final: 0.6700 (mmm160) REVERT: P 151 ASN cc_start: 0.7535 (m-40) cc_final: 0.6070 (p0) REVERT: P 207 TYR cc_start: 0.7096 (p90) cc_final: 0.6530 (p90) REVERT: P 259 LEU cc_start: 0.7874 (OUTLIER) cc_final: 0.7673 (tt) REVERT: Q 24 ARG cc_start: 0.7417 (pmt-80) cc_final: 0.6917 (mtp-110) REVERT: Q 87 TYR cc_start: 0.5898 (t80) cc_final: 0.5675 (t80) REVERT: Q 105 THR cc_start: 0.7717 (p) cc_final: 0.7494 (t) REVERT: Q 122 LEU cc_start: 0.7334 (OUTLIER) cc_final: 0.7061 (pp) REVERT: Q 128 ASP cc_start: 0.6356 (OUTLIER) cc_final: 0.5660 (t0) REVERT: Q 207 TYR cc_start: 0.7792 (p90) cc_final: 0.7341 (p90) REVERT: Q 257 GLU cc_start: 0.6823 (pm20) cc_final: 0.6390 (pm20) REVERT: Q 259 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.8033 (tt) REVERT: R 24 ARG cc_start: 0.7464 (pmt-80) cc_final: 0.6755 (mmm160) REVERT: R 87 TYR cc_start: 0.6145 (t80) cc_final: 0.5906 (t80) REVERT: R 105 THR cc_start: 0.7836 (p) cc_final: 0.7560 (t) REVERT: R 128 ASP cc_start: 0.6251 (OUTLIER) cc_final: 0.5744 (t0) REVERT: R 259 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8164 (tt) REVERT: R 353 SER cc_start: 0.6660 (m) cc_final: 0.6324 (t) REVERT: S 81 ILE cc_start: 0.6489 (OUTLIER) cc_final: 0.6074 (mt) REVERT: S 147 MET cc_start: 0.4987 (mtp) cc_final: 0.4524 (mtp) REVERT: S 161 THR cc_start: 0.7345 (OUTLIER) cc_final: 0.7090 (p) REVERT: S 180 HIS cc_start: 0.6879 (t-90) cc_final: 0.6609 (t-170) REVERT: S 305 MET cc_start: 0.8085 (mmp) cc_final: 0.7883 (mmp) REVERT: T 82 ARG cc_start: 0.6502 (mtm-85) cc_final: 0.6124 (ptm-80) REVERT: T 180 HIS cc_start: 0.6835 (t-90) cc_final: 0.6367 (t-90) REVERT: T 198 ARG cc_start: 0.6819 (OUTLIER) cc_final: 0.6527 (mmm160) REVERT: T 205 SER cc_start: 0.7448 (p) cc_final: 0.7190 (p) REVERT: T 207 TYR cc_start: 0.7294 (p90) cc_final: 0.7000 (p90) REVERT: T 382 MET cc_start: 0.7212 (ttp) cc_final: 0.6503 (ttm) REVERT: U 180 HIS cc_start: 0.6838 (t-90) cc_final: 0.6542 (t-90) REVERT: U 382 MET cc_start: 0.7260 (ptm) cc_final: 0.5312 (mmt) REVERT: V 83 LEU cc_start: 0.6978 (tp) cc_final: 0.6711 (tp) REVERT: V 147 MET cc_start: 0.4459 (mtp) cc_final: 0.4193 (mtp) REVERT: V 180 HIS cc_start: 0.6948 (t-90) cc_final: 0.6418 (t-90) REVERT: V 198 ARG cc_start: 0.6792 (OUTLIER) cc_final: 0.6413 (mmm160) REVERT: V 212 LYS cc_start: 0.5681 (mmmm) cc_final: 0.4687 (ptmt) REVERT: V 265 LEU cc_start: 0.5254 (mt) cc_final: 0.4763 (mt) REVERT: W 382 MET cc_start: 0.6506 (ttm) cc_final: 0.6282 (ttm) REVERT: X 6 TYR cc_start: 0.6244 (m-80) cc_final: 0.5967 (m-80) REVERT: X 382 MET cc_start: 0.6620 (ttm) cc_final: 0.6411 (ttm) REVERT: Y 21 ILE cc_start: 0.7026 (OUTLIER) cc_final: 0.6671 (tp) REVERT: Y 48 SER cc_start: 0.8133 (p) cc_final: 0.7902 (t) REVERT: Y 101 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7501 (tt0) REVERT: Y 129 ILE cc_start: 0.8298 (mt) cc_final: 0.7974 (mm) REVERT: Z 48 SER cc_start: 0.8203 (p) cc_final: 0.7873 (t) REVERT: Z 53 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.6730 (tm-30) REVERT: Z 56 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7383 (m-30) REVERT: Z 101 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: Z 116 ASP cc_start: 0.8069 (m-30) cc_final: 0.7696 (m-30) REVERT: a 77 ARG cc_start: 0.7964 (OUTLIER) cc_final: 0.7286 (ttm110) REVERT: a 79 ILE cc_start: 0.8466 (mp) cc_final: 0.8246 (tt) REVERT: b 45 GLN cc_start: 0.6182 (mt0) cc_final: 0.5870 (mt0) REVERT: b 94 THR cc_start: 0.7458 (m) cc_final: 0.6984 (p) REVERT: c 16 GLU cc_start: 0.7298 (pt0) cc_final: 0.7074 (tt0) REVERT: c 123 LEU cc_start: 0.7586 (mt) cc_final: 0.7273 (mt) REVERT: d 33 ASN cc_start: 0.6984 (OUTLIER) cc_final: 0.6699 (p0) REVERT: d 94 THR cc_start: 0.7394 (m) cc_final: 0.6916 (p) REVERT: e 16 GLU cc_start: 0.6701 (pm20) cc_final: 0.5962 (tt0) REVERT: e 52 LEU cc_start: 0.8331 (tt) cc_final: 0.8049 (tt) REVERT: f 11 LYS cc_start: 0.8277 (mttt) cc_final: 0.7731 (mtmm) REVERT: f 52 LEU cc_start: 0.7823 (tp) cc_final: 0.7557 (mt) REVERT: f 62 TYR cc_start: 0.6169 (OUTLIER) cc_final: 0.4794 (t80) REVERT: g 77 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7252 (mtm110) REVERT: g 79 ILE cc_start: 0.8432 (mp) cc_final: 0.8192 (tt) REVERT: h 11 LYS cc_start: 0.7991 (mttt) cc_final: 0.7490 (mppt) REVERT: h 31 GLU cc_start: 0.5966 (mm-30) cc_final: 0.5510 (tp30) REVERT: h 45 GLN cc_start: 0.5854 (mt0) cc_final: 0.5400 (mp10) REVERT: h 62 TYR cc_start: 0.6082 (OUTLIER) cc_final: 0.5317 (t80) REVERT: h 94 THR cc_start: 0.7389 (m) cc_final: 0.7020 (p) REVERT: j 11 LYS cc_start: 0.8273 (mttt) cc_final: 0.7603 (mppt) REVERT: j 94 THR cc_start: 0.7440 (m) cc_final: 0.7170 (p) REVERT: j 117 PHE cc_start: 0.7185 (t80) cc_final: 0.6924 (t80) REVERT: k 79 ILE cc_start: 0.8351 (mp) cc_final: 0.8132 (tt) REVERT: k 113 TYR cc_start: 0.7612 (m-10) cc_final: 0.7345 (m-80) REVERT: l 11 LYS cc_start: 0.8243 (mttt) cc_final: 0.7580 (mppt) REVERT: l 52 LEU cc_start: 0.8071 (tp) cc_final: 0.7694 (mt) REVERT: l 83 LYS cc_start: 0.8471 (ttmt) cc_final: 0.8119 (tttp) REVERT: l 117 PHE cc_start: 0.6955 (t80) cc_final: 0.6725 (t80) REVERT: m 48 SER cc_start: 0.8169 (p) cc_final: 0.7890 (t) REVERT: m 101 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7319 (tt0) REVERT: n 25 ASP cc_start: 0.6716 (OUTLIER) cc_final: 0.6485 (m-30) REVERT: n 53 GLN cc_start: 0.8425 (OUTLIER) cc_final: 0.7005 (tm-30) REVERT: n 101 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7359 (tt0) REVERT: o 48 SER cc_start: 0.8192 (p) cc_final: 0.7915 (t) REVERT: o 53 GLN cc_start: 0.8306 (OUTLIER) cc_final: 0.6797 (tm-30) REVERT: o 101 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7528 (tt0) REVERT: o 116 ASP cc_start: 0.8097 (m-30) cc_final: 0.7704 (m-30) REVERT: p 24 MET cc_start: 0.7301 (mmm) cc_final: 0.7037 (mmt) REVERT: p 48 SER cc_start: 0.8363 (p) cc_final: 0.7944 (t) REVERT: p 53 GLN cc_start: 0.8418 (OUTLIER) cc_final: 0.8084 (tp40) REVERT: p 101 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7330 (tt0) REVERT: p 116 ASP cc_start: 0.8147 (m-30) cc_final: 0.7911 (m-30) REVERT: p 129 ILE cc_start: 0.8245 (mt) cc_final: 0.8030 (mm) REVERT: q 16 ASP cc_start: 0.8149 (t0) cc_final: 0.7852 (t0) REVERT: q 18 ARG cc_start: 0.7980 (mtm-85) cc_final: 0.7602 (mtp180) REVERT: q 101 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7265 (tt0) REVERT: r 18 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7757 (mtp85) REVERT: r 101 GLU cc_start: 0.7975 (OUTLIER) cc_final: 0.7228 (tt0) REVERT: s 101 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7618 (tm-30) REVERT: t 101 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7489 (tt0) REVERT: u 18 ARG cc_start: 0.8078 (mtm-85) cc_final: 0.7657 (mtt-85) REVERT: u 27 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7204 (t0) REVERT: u 101 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7206 (tt0) REVERT: v 18 ARG cc_start: 0.8134 (mtm-85) cc_final: 0.7826 (mtp85) REVERT: v 101 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7630 (tm-30) REVERT: w 1 MET cc_start: 0.2950 (mtp) cc_final: 0.2287 (mtp) REVERT: w 78 LYS cc_start: 0.8605 (tppt) cc_final: 0.8274 (mmtt) REVERT: w 115 ASP cc_start: 0.7403 (m-30) cc_final: 0.7133 (m-30) REVERT: x 3 MET cc_start: 0.1321 (tmm) cc_final: 0.0902 (tpt) REVERT: y 41 MET cc_start: 0.8104 (tpp) cc_final: 0.7715 (tpp) REVERT: y 78 LYS cc_start: 0.8468 (tppt) cc_final: 0.8222 (mmtt) REVERT: y 100 ASN cc_start: 0.7615 (m110) cc_final: 0.7243 (m110) REVERT: z 78 LYS cc_start: 0.8616 (tppt) cc_final: 0.8226 (mmtt) REVERT: z 124 VAL cc_start: 0.8519 (OUTLIER) cc_final: 0.8294 (p) outliers start: 585 outliers final: 427 residues processed: 1952 average time/residue: 0.6909 time to fit residues: 2343.7665 Evaluate side-chains 1875 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 1399 time to evaluate : 6.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain L residue 146 GLN Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 187 LEU Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 295 ASN Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain M residue 381 THR Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 295 ASN Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain Q residue 208 THR Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 256 GLN Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 295 ASN Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 128 ASP Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 120 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 301 THR Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 369 TYR Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 33 ASN Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 25 ASP Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 48 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 124 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 124 VAL Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 916 optimal weight: 6.9990 chunk 697 optimal weight: 20.0000 chunk 481 optimal weight: 10.0000 chunk 102 optimal weight: 1.9990 chunk 442 optimal weight: 10.0000 chunk 623 optimal weight: 0.0270 chunk 931 optimal weight: 10.0000 chunk 985 optimal weight: 9.9990 chunk 486 optimal weight: 4.9990 chunk 882 optimal weight: 9.9990 chunk 265 optimal weight: 20.0000 overall best weight: 4.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 36 GLN I 36 GLN ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 307 GLN Q 180 HIS ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 307 GLN ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 245 HIS ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 245 HIS ** V 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 374 HIS X 245 HIS Z 120 ASN a 124 ASN ** b 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 124 ASN e 124 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 124 ASN h 124 ASN i 124 ASN ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 120 ASN ** q 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 68 ASN t 100 ASN v 100 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.3944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 80310 Z= 0.299 Angle : 0.675 14.817 109356 Z= 0.345 Chirality : 0.047 0.182 12528 Planarity : 0.005 0.084 14310 Dihedral : 8.397 59.317 11502 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 13.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.23 % Favored : 90.77 % Rotamer: Outliers : 8.03 % Allowed : 19.49 % Favored : 72.48 % 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: -2.39 (0.08), residues: 10188 helix: -0.49 (0.11), residues: 2160 sheet: 0.03 (0.13), residues: 1752 loop : -2.64 (0.07), residues: 6276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 68 HIS 0.008 0.001 HIS j 55 PHE 0.050 0.003 PHE y 90 TYR 0.024 0.002 TYR U 87 ARG 0.006 0.000 ARG U 368 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2087 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 668 poor density : 1419 time to evaluate : 6.497 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: 1 100 ASN cc_start: 0.7746 (m-40) cc_final: 0.7335 (m110) REVERT: 2 3 MET cc_start: 0.0944 (tmm) cc_final: 0.0312 (tpt) REVERT: 2 24 MET cc_start: 0.7674 (tpt) cc_final: 0.7073 (tpp) REVERT: 2 78 LYS cc_start: 0.8490 (tppt) cc_final: 0.8265 (mmtt) REVERT: A 28 ARG cc_start: 0.7323 (mmt180) cc_final: 0.5743 (tpt170) REVERT: B 41 ILE cc_start: 0.7734 (OUTLIER) cc_final: 0.7300 (pt) REVERT: B 90 TYR cc_start: 0.7013 (m-10) cc_final: 0.6616 (m-10) REVERT: C 14 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7538 (mt-10) REVERT: C 41 ILE cc_start: 0.7707 (OUTLIER) cc_final: 0.7265 (pt) REVERT: C 90 TYR cc_start: 0.6997 (m-10) cc_final: 0.6585 (m-10) REVERT: D 1 MET cc_start: 0.4529 (tpt) cc_final: 0.4009 (tpt) REVERT: E 41 ILE cc_start: 0.7714 (OUTLIER) cc_final: 0.7354 (pt) REVERT: E 90 TYR cc_start: 0.6980 (m-10) cc_final: 0.6425 (m-10) REVERT: F 28 ARG cc_start: 0.7396 (mmt180) cc_final: 0.5718 (tpt170) REVERT: F 38 ASP cc_start: 0.8446 (m-30) cc_final: 0.8189 (m-30) REVERT: F 41 ILE cc_start: 0.7778 (OUTLIER) cc_final: 0.7294 (pt) REVERT: G 71 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8675 (tm) REVERT: G 137 ASP cc_start: 0.8002 (m-30) cc_final: 0.7543 (m-30) REVERT: H 48 ASP cc_start: 0.7309 (t0) cc_final: 0.7092 (t0) REVERT: H 113 ILE cc_start: 0.8699 (OUTLIER) cc_final: 0.8275 (pt) REVERT: H 137 ASP cc_start: 0.8116 (m-30) cc_final: 0.7746 (m-30) REVERT: I 113 ILE cc_start: 0.8692 (OUTLIER) cc_final: 0.8271 (pt) REVERT: I 137 ASP cc_start: 0.8106 (m-30) cc_final: 0.7733 (m-30) REVERT: J 137 ASP cc_start: 0.8160 (m-30) cc_final: 0.7823 (m-30) REVERT: K 137 ASP cc_start: 0.8181 (m-30) cc_final: 0.7844 (m-30) REVERT: L 71 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8673 (tm) REVERT: L 137 ASP cc_start: 0.7992 (m-30) cc_final: 0.7530 (m-30) REVERT: L 146 GLN cc_start: 0.8105 (OUTLIER) cc_final: 0.7894 (mm-40) REVERT: M 105 THR cc_start: 0.7856 (p) cc_final: 0.7566 (t) REVERT: M 128 ASP cc_start: 0.6129 (OUTLIER) cc_final: 0.5418 (t0) REVERT: M 207 TYR cc_start: 0.6994 (p90) cc_final: 0.6518 (p90) REVERT: M 327 LEU cc_start: 0.8379 (tp) cc_final: 0.7753 (pt) REVERT: N 83 LEU cc_start: 0.8239 (tp) cc_final: 0.8019 (tp) REVERT: N 87 TYR cc_start: 0.5990 (t80) cc_final: 0.5708 (t80) REVERT: N 122 LEU cc_start: 0.7466 (OUTLIER) cc_final: 0.7186 (pp) REVERT: N 128 ASP cc_start: 0.6124 (OUTLIER) cc_final: 0.5367 (t0) REVERT: N 207 TYR cc_start: 0.7909 (p90) cc_final: 0.7563 (p90) REVERT: N 259 LEU cc_start: 0.8361 (OUTLIER) cc_final: 0.7971 (tt) REVERT: N 327 LEU cc_start: 0.8261 (tp) cc_final: 0.7809 (pt) REVERT: N 382 MET cc_start: 0.8565 (ttp) cc_final: 0.8174 (ttt) REVERT: O 128 ASP cc_start: 0.6590 (OUTLIER) cc_final: 0.5671 (t0) REVERT: O 207 TYR cc_start: 0.7318 (p90) cc_final: 0.6467 (p90) REVERT: O 327 LEU cc_start: 0.8193 (tp) cc_final: 0.7799 (pt) REVERT: O 382 MET cc_start: 0.8467 (ttp) cc_final: 0.8080 (ttt) REVERT: P 87 TYR cc_start: 0.5923 (t80) cc_final: 0.5699 (t80) REVERT: P 128 ASP cc_start: 0.6377 (OUTLIER) cc_final: 0.5701 (t0) REVERT: P 207 TYR cc_start: 0.7051 (p90) cc_final: 0.6309 (p90) REVERT: Q 87 TYR cc_start: 0.5958 (t80) cc_final: 0.5702 (t80) REVERT: Q 122 LEU cc_start: 0.7250 (OUTLIER) cc_final: 0.6987 (pp) REVERT: Q 128 ASP cc_start: 0.6371 (OUTLIER) cc_final: 0.5625 (t0) REVERT: Q 207 TYR cc_start: 0.7840 (p90) cc_final: 0.7358 (p90) REVERT: Q 257 GLU cc_start: 0.6834 (pm20) cc_final: 0.6533 (pm20) REVERT: Q 259 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8132 (tt) REVERT: R 24 ARG cc_start: 0.7475 (pmt-80) cc_final: 0.6800 (mmm160) REVERT: R 128 ASP cc_start: 0.6058 (OUTLIER) cc_final: 0.5685 (t0) REVERT: R 259 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.8166 (tt) REVERT: R 327 LEU cc_start: 0.8435 (tp) cc_final: 0.7748 (pt) REVERT: S 81 ILE cc_start: 0.6474 (OUTLIER) cc_final: 0.6028 (mt) REVERT: S 161 THR cc_start: 0.7317 (OUTLIER) cc_final: 0.7085 (p) REVERT: S 293 LEU cc_start: 0.8713 (mt) cc_final: 0.8468 (mp) REVERT: T 119 GLN cc_start: 0.6770 (OUTLIER) cc_final: 0.6565 (mp10) REVERT: T 180 HIS cc_start: 0.7032 (t-90) cc_final: 0.6555 (t-90) REVERT: T 205 SER cc_start: 0.7601 (p) cc_final: 0.7362 (p) REVERT: T 382 MET cc_start: 0.7450 (ttp) cc_final: 0.6888 (ttm) REVERT: U 175 THR cc_start: 0.5336 (OUTLIER) cc_final: 0.5076 (p) REVERT: U 180 HIS cc_start: 0.7001 (t-90) cc_final: 0.6763 (t-170) REVERT: U 355 ARG cc_start: 0.5055 (mtp85) cc_final: 0.4817 (mtp85) REVERT: U 382 MET cc_start: 0.7304 (ptm) cc_final: 0.5326 (mmt) REVERT: V 149 ASP cc_start: 0.6028 (OUTLIER) cc_final: 0.5535 (p0) REVERT: V 180 HIS cc_start: 0.7230 (t-90) cc_final: 0.6652 (t-90) REVERT: V 198 ARG cc_start: 0.6857 (OUTLIER) cc_final: 0.6536 (mmm160) REVERT: V 212 LYS cc_start: 0.5408 (mmmm) cc_final: 0.4603 (ptmt) REVERT: W 318 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7666 (mp) REVERT: X 180 HIS cc_start: 0.6633 (t-90) cc_final: 0.6335 (t-90) REVERT: X 382 MET cc_start: 0.6621 (ttm) cc_final: 0.6416 (ttm) REVERT: Y 25 ASP cc_start: 0.6924 (OUTLIER) cc_final: 0.6700 (m-30) REVERT: Y 48 SER cc_start: 0.8185 (p) cc_final: 0.7859 (t) REVERT: Y 101 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7483 (tt0) REVERT: Y 116 ASP cc_start: 0.8072 (m-30) cc_final: 0.7757 (m-30) REVERT: Y 129 ILE cc_start: 0.8341 (mt) cc_final: 0.8079 (mm) REVERT: Z 48 SER cc_start: 0.8154 (p) cc_final: 0.7898 (t) REVERT: Z 53 GLN cc_start: 0.8285 (OUTLIER) cc_final: 0.6732 (tm-30) REVERT: Z 56 ASP cc_start: 0.7999 (OUTLIER) cc_final: 0.7422 (m-30) REVERT: Z 101 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7423 (tt0) REVERT: Z 116 ASP cc_start: 0.8034 (m-30) cc_final: 0.7702 (m-30) REVERT: a 77 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7392 (mtm110) REVERT: a 93 ARG cc_start: 0.8047 (OUTLIER) cc_final: 0.7333 (ttt180) REVERT: b 31 GLU cc_start: 0.4962 (mm-30) cc_final: 0.4679 (mm-30) REVERT: b 45 GLN cc_start: 0.6119 (mt0) cc_final: 0.5834 (mt0) REVERT: b 52 LEU cc_start: 0.8223 (tp) cc_final: 0.7735 (mt) REVERT: c 50 LEU cc_start: 0.7428 (OUTLIER) cc_final: 0.7191 (mp) REVERT: c 117 PHE cc_start: 0.8283 (t80) cc_final: 0.8018 (t80) REVERT: d 73 ASP cc_start: 0.6664 (OUTLIER) cc_final: 0.5911 (p0) REVERT: f 11 LYS cc_start: 0.8310 (mttt) cc_final: 0.7788 (mtmm) REVERT: f 52 LEU cc_start: 0.7817 (tp) cc_final: 0.7600 (mt) REVERT: f 62 TYR cc_start: 0.6266 (OUTLIER) cc_final: 0.4945 (t80) REVERT: g 77 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7251 (mtm110) REVERT: g 79 ILE cc_start: 0.8423 (mp) cc_final: 0.8199 (tt) REVERT: h 11 LYS cc_start: 0.8027 (mttt) cc_final: 0.7497 (mppt) REVERT: h 31 GLU cc_start: 0.5718 (mm-30) cc_final: 0.5421 (tp30) REVERT: h 45 GLN cc_start: 0.5801 (mt0) cc_final: 0.5521 (mt0) REVERT: h 52 LEU cc_start: 0.8170 (tp) cc_final: 0.7684 (mt) REVERT: h 62 TYR cc_start: 0.6161 (OUTLIER) cc_final: 0.5300 (t80) REVERT: h 83 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8141 (tttp) REVERT: h 94 THR cc_start: 0.7417 (m) cc_final: 0.7062 (p) REVERT: i 55 HIS cc_start: 0.7761 (t-170) cc_final: 0.7415 (t70) REVERT: i 77 ARG cc_start: 0.8140 (OUTLIER) cc_final: 0.7492 (mtm180) REVERT: j 11 LYS cc_start: 0.8350 (mttt) cc_final: 0.7656 (mppt) REVERT: j 52 LEU cc_start: 0.7965 (mt) cc_final: 0.7640 (mt) REVERT: j 94 THR cc_start: 0.7473 (m) cc_final: 0.7218 (p) REVERT: j 119 ARG cc_start: 0.6984 (ptm160) cc_final: 0.6597 (ptm160) REVERT: k 52 LEU cc_start: 0.8226 (tt) cc_final: 0.7806 (tt) REVERT: k 79 ILE cc_start: 0.8397 (mp) cc_final: 0.8189 (tt) REVERT: l 11 LYS cc_start: 0.8312 (mttt) cc_final: 0.7633 (mppt) REVERT: l 52 LEU cc_start: 0.8020 (tp) cc_final: 0.7504 (mt) REVERT: l 83 LYS cc_start: 0.8531 (ttmt) cc_final: 0.8211 (tttp) REVERT: m 48 SER cc_start: 0.8204 (p) cc_final: 0.7930 (t) REVERT: m 101 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7442 (tt0) REVERT: n 3 MET cc_start: 0.8492 (tpp) cc_final: 0.8068 (ttm) REVERT: n 53 GLN cc_start: 0.8471 (OUTLIER) cc_final: 0.7054 (tm-30) REVERT: n 101 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7472 (tt0) REVERT: o 48 SER cc_start: 0.8215 (p) cc_final: 0.7951 (t) REVERT: o 53 GLN cc_start: 0.8333 (OUTLIER) cc_final: 0.6833 (tm-30) REVERT: o 101 GLU cc_start: 0.8137 (OUTLIER) cc_final: 0.7530 (tt0) REVERT: o 116 ASP cc_start: 0.8042 (m-30) cc_final: 0.7678 (m-30) REVERT: p 48 SER cc_start: 0.8311 (p) cc_final: 0.7920 (t) REVERT: p 53 GLN cc_start: 0.8423 (OUTLIER) cc_final: 0.8088 (tp40) REVERT: p 101 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7402 (tt0) REVERT: p 116 ASP cc_start: 0.8196 (m-30) cc_final: 0.7973 (m-30) REVERT: p 129 ILE cc_start: 0.8268 (mt) cc_final: 0.8018 (mm) REVERT: q 18 ARG cc_start: 0.7988 (mtm-85) cc_final: 0.7551 (mtp180) REVERT: q 101 GLU cc_start: 0.8003 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: r 18 ARG cc_start: 0.8151 (mtm-85) cc_final: 0.7758 (mtp85) REVERT: r 101 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7400 (tt0) REVERT: s 101 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7747 (tt0) REVERT: t 101 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7536 (tt0) REVERT: u 18 ARG cc_start: 0.8221 (mtm-85) cc_final: 0.7650 (mtp85) REVERT: u 27 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7319 (t0) REVERT: u 101 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7316 (tt0) REVERT: v 18 ARG cc_start: 0.8096 (mtm-85) cc_final: 0.7802 (mtp85) REVERT: w 1 MET cc_start: 0.2942 (mtp) cc_final: 0.2309 (mtp) REVERT: w 78 LYS cc_start: 0.8551 (tppt) cc_final: 0.8202 (mmtt) REVERT: x 1 MET cc_start: 0.4315 (mtp) cc_final: 0.3758 (mtp) REVERT: x 3 MET cc_start: 0.1139 (tmm) cc_final: 0.0911 (tpt) REVERT: y 41 MET cc_start: 0.8102 (tpp) cc_final: 0.7710 (tpp) REVERT: y 78 LYS cc_start: 0.8478 (tppt) cc_final: 0.8261 (mmtt) REVERT: y 100 ASN cc_start: 0.7655 (m110) cc_final: 0.7411 (t0) REVERT: z 78 LYS cc_start: 0.8572 (tppt) cc_final: 0.8263 (mmtt) outliers start: 668 outliers final: 508 residues processed: 1908 average time/residue: 0.6907 time to fit residues: 2307.4974 Evaluate side-chains 1927 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 562 poor density : 1365 time to evaluate : 6.495 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain L residue 146 GLN Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain M residue 381 THR Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 126 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 195 MET Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 128 ASP Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 120 ILE Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 195 MET Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 110 ILE Chi-restraints excluded: chain T residue 119 GLN Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 149 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 169 LYS Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 208 THR Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 301 THR Chi-restraints excluded: chain T residue 342 ILE Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 120 ILE Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 175 THR Chi-restraints excluded: chain U residue 195 MET Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 208 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 260 VAL Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 295 ASN Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 120 ILE Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 149 ASP Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 198 ARG Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 295 ASN Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 318 LEU Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 226 VAL Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 25 ASP Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 131 THR Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Y residue 142 LEU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 20 VAL Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 111 THR Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 50 LEU Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 20 VAL Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 20 VAL Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain k residue 128 VAL Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 32 VAL Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 37 ASP Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 48 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain r residue 1 MET Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 38 VAL Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 124 VAL Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 38 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 133 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 821 optimal weight: 9.9990 chunk 559 optimal weight: 0.0770 chunk 14 optimal weight: 5.9990 chunk 734 optimal weight: 8.9990 chunk 406 optimal weight: 5.9990 chunk 841 optimal weight: 7.9990 chunk 681 optimal weight: 0.8980 chunk 1 optimal weight: 5.9990 chunk 503 optimal weight: 50.0000 chunk 884 optimal weight: 9.9990 chunk 248 optimal weight: 0.9980 overall best weight: 2.7942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 294 ASN M 307 GLN ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 294 ASN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 307 GLN ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 180 HIS S 245 HIS ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 245 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 112 ASN a 124 ASN ** b 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 124 ASN d 33 ASN e 124 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 124 ASN ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 68 ASN v 100 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.4149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 80310 Z= 0.201 Angle : 0.623 15.140 109356 Z= 0.315 Chirality : 0.045 0.166 12528 Planarity : 0.004 0.079 14310 Dihedral : 8.018 59.897 11487 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 12.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.11 % Favored : 91.89 % Rotamer: Outliers : 7.63 % Allowed : 20.30 % Favored : 72.07 % 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: -2.22 (0.08), residues: 10188 helix: -0.25 (0.11), residues: 2160 sheet: 0.14 (0.13), residues: 1752 loop : -2.57 (0.07), residues: 6276 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 36 HIS 0.008 0.001 HIS c 55 PHE 0.045 0.002 PHE y 90 TYR 0.033 0.001 TYR W 87 ARG 0.005 0.000 ARG 1 73 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 635 poor density : 1403 time to evaluate : 8.346 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 100 ASN cc_start: 0.7666 (m-40) cc_final: 0.7176 (m110) REVERT: 2 3 MET cc_start: 0.0867 (tmm) cc_final: 0.0507 (tpt) REVERT: 2 24 MET cc_start: 0.7542 (tpt) cc_final: 0.7125 (tpp) REVERT: 2 100 ASN cc_start: 0.7625 (OUTLIER) cc_final: 0.7351 (t0) REVERT: A 28 ARG cc_start: 0.7356 (mmt180) cc_final: 0.5731 (tpt170) REVERT: B 41 ILE cc_start: 0.7684 (OUTLIER) cc_final: 0.7318 (pt) REVERT: B 90 TYR cc_start: 0.6978 (m-10) cc_final: 0.6634 (m-10) REVERT: C 14 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7530 (mt-10) REVERT: C 41 ILE cc_start: 0.7685 (OUTLIER) cc_final: 0.7315 (pt) REVERT: C 90 TYR cc_start: 0.7041 (m-10) cc_final: 0.6665 (m-10) REVERT: D 1 MET cc_start: 0.4461 (tpt) cc_final: 0.4122 (tpt) REVERT: D 90 TYR cc_start: 0.7059 (m-10) cc_final: 0.6465 (m-10) REVERT: E 41 ILE cc_start: 0.7688 (OUTLIER) cc_final: 0.7283 (pt) REVERT: E 90 TYR cc_start: 0.7065 (m-10) cc_final: 0.6490 (m-10) REVERT: F 28 ARG cc_start: 0.7331 (mmt180) cc_final: 0.5667 (tpt170) REVERT: F 38 ASP cc_start: 0.8390 (m-30) cc_final: 0.8136 (m-30) REVERT: G 48 ASP cc_start: 0.6878 (t0) cc_final: 0.6656 (t0) REVERT: G 71 LEU cc_start: 0.8861 (OUTLIER) cc_final: 0.8613 (tm) REVERT: G 137 ASP cc_start: 0.7975 (m-30) cc_final: 0.7554 (m-30) REVERT: H 48 ASP cc_start: 0.7325 (t0) cc_final: 0.7016 (t0) REVERT: H 113 ILE cc_start: 0.8685 (OUTLIER) cc_final: 0.8214 (pt) REVERT: H 137 ASP cc_start: 0.8095 (m-30) cc_final: 0.7730 (m-30) REVERT: I 48 ASP cc_start: 0.7265 (t0) cc_final: 0.7047 (t0) REVERT: I 113 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8217 (pt) REVERT: I 137 ASP cc_start: 0.8075 (m-30) cc_final: 0.7717 (m-30) REVERT: J 137 ASP cc_start: 0.8064 (m-30) cc_final: 0.7715 (m-30) REVERT: K 137 ASP cc_start: 0.8069 (m-30) cc_final: 0.7756 (m-30) REVERT: L 48 ASP cc_start: 0.6884 (t0) cc_final: 0.6660 (t0) REVERT: L 71 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8616 (tm) REVERT: L 137 ASP cc_start: 0.7980 (m-30) cc_final: 0.7558 (m-30) REVERT: M 128 ASP cc_start: 0.6063 (OUTLIER) cc_final: 0.5337 (t0) REVERT: M 207 TYR cc_start: 0.6908 (p90) cc_final: 0.6232 (p90) REVERT: N 83 LEU cc_start: 0.8159 (tp) cc_final: 0.7938 (tp) REVERT: N 87 TYR cc_start: 0.5974 (t80) cc_final: 0.5660 (t80) REVERT: N 128 ASP cc_start: 0.6109 (OUTLIER) cc_final: 0.5253 (t0) REVERT: N 207 TYR cc_start: 0.7791 (p90) cc_final: 0.7474 (p90) REVERT: N 253 ILE cc_start: 0.7320 (OUTLIER) cc_final: 0.7046 (mm) REVERT: N 259 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.7936 (tt) REVERT: N 327 LEU cc_start: 0.8105 (tp) cc_final: 0.7841 (pt) REVERT: N 332 LEU cc_start: 0.7330 (OUTLIER) cc_final: 0.6770 (mt) REVERT: N 382 MET cc_start: 0.8496 (ttp) cc_final: 0.8144 (ttt) REVERT: O 105 THR cc_start: 0.7684 (p) cc_final: 0.7391 (t) REVERT: O 191 MET cc_start: 0.8328 (mtp) cc_final: 0.7825 (mtp) REVERT: O 207 TYR cc_start: 0.6975 (p90) cc_final: 0.6247 (p90) REVERT: O 327 LEU cc_start: 0.8106 (tp) cc_final: 0.7785 (pt) REVERT: O 382 MET cc_start: 0.8381 (ttp) cc_final: 0.8006 (ttt) REVERT: P 128 ASP cc_start: 0.6426 (OUTLIER) cc_final: 0.5676 (t70) REVERT: P 191 MET cc_start: 0.8292 (mtp) cc_final: 0.7966 (mtp) REVERT: P 207 TYR cc_start: 0.6929 (p90) cc_final: 0.6194 (p90) REVERT: Q 105 THR cc_start: 0.7777 (p) cc_final: 0.7481 (t) REVERT: Q 207 TYR cc_start: 0.7709 (p90) cc_final: 0.7345 (p90) REVERT: Q 257 GLU cc_start: 0.6867 (pm20) cc_final: 0.6516 (pm20) REVERT: Q 259 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8143 (tt) REVERT: R 24 ARG cc_start: 0.7472 (pmt-80) cc_final: 0.6818 (mmm160) REVERT: R 128 ASP cc_start: 0.5931 (OUTLIER) cc_final: 0.5634 (t0) REVERT: R 259 LEU cc_start: 0.8378 (OUTLIER) cc_final: 0.8136 (tt) REVERT: S 81 ILE cc_start: 0.6425 (OUTLIER) cc_final: 0.5938 (mt) REVERT: S 161 THR cc_start: 0.7302 (OUTLIER) cc_final: 0.7073 (p) REVERT: T 64 THR cc_start: 0.5741 (OUTLIER) cc_final: 0.5477 (p) REVERT: T 119 GLN cc_start: 0.6788 (OUTLIER) cc_final: 0.6397 (mp10) REVERT: T 123 ASP cc_start: 0.3910 (OUTLIER) cc_final: 0.3587 (m-30) REVERT: T 180 HIS cc_start: 0.7009 (t-90) cc_final: 0.6660 (t-90) REVERT: T 198 ARG cc_start: 0.6789 (OUTLIER) cc_final: 0.6458 (mmm160) REVERT: T 205 SER cc_start: 0.7384 (p) cc_final: 0.7126 (p) REVERT: T 382 MET cc_start: 0.7358 (ttp) cc_final: 0.6159 (mmt) REVERT: U 382 MET cc_start: 0.7318 (ptm) cc_final: 0.5332 (mmt) REVERT: V 180 HIS cc_start: 0.7080 (t-90) cc_final: 0.6555 (t-90) REVERT: V 212 LYS cc_start: 0.5123 (mmmm) cc_final: 0.4522 (ptmt) REVERT: W 235 GLU cc_start: 0.6227 (OUTLIER) cc_final: 0.5874 (tp30) REVERT: W 382 MET cc_start: 0.5754 (ttm) cc_final: 0.5276 (mmt) REVERT: X 382 MET cc_start: 0.6534 (ttm) cc_final: 0.6233 (ttm) REVERT: Y 48 SER cc_start: 0.8132 (p) cc_final: 0.7892 (t) REVERT: Y 101 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7476 (tt0) REVERT: Y 129 ILE cc_start: 0.8261 (mt) cc_final: 0.7915 (mm) REVERT: Z 48 SER cc_start: 0.8183 (p) cc_final: 0.7873 (t) REVERT: Z 53 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.6756 (tm-30) REVERT: Z 56 ASP cc_start: 0.7936 (OUTLIER) cc_final: 0.7310 (m-30) REVERT: Z 101 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7604 (tt0) REVERT: Z 116 ASP cc_start: 0.7981 (m-30) cc_final: 0.7653 (m-30) REVERT: a 52 LEU cc_start: 0.8211 (tt) cc_final: 0.7989 (tt) REVERT: a 77 ARG cc_start: 0.7902 (OUTLIER) cc_final: 0.7327 (ttm110) REVERT: a 93 ARG cc_start: 0.7996 (OUTLIER) cc_final: 0.7289 (ttt180) REVERT: b 31 GLU cc_start: 0.4925 (mm-30) cc_final: 0.4602 (mm-30) REVERT: b 37 ASP cc_start: 0.5388 (OUTLIER) cc_final: 0.4754 (t70) REVERT: b 45 GLN cc_start: 0.6164 (mt0) cc_final: 0.5818 (mt0) REVERT: b 52 LEU cc_start: 0.8232 (tp) cc_final: 0.7769 (mt) REVERT: c 50 LEU cc_start: 0.7470 (OUTLIER) cc_final: 0.7262 (mp) REVERT: c 77 ARG cc_start: 0.8091 (OUTLIER) cc_final: 0.7542 (mtm180) REVERT: d 94 THR cc_start: 0.7410 (m) cc_final: 0.6938 (p) REVERT: e 55 HIS cc_start: 0.7840 (t-170) cc_final: 0.7391 (t70) REVERT: f 11 LYS cc_start: 0.8232 (mttt) cc_final: 0.7709 (mtmm) REVERT: f 52 LEU cc_start: 0.7827 (tp) cc_final: 0.7614 (mt) REVERT: f 62 TYR cc_start: 0.6296 (OUTLIER) cc_final: 0.5022 (t80) REVERT: g 16 GLU cc_start: 0.6877 (pm20) cc_final: 0.6415 (tt0) REVERT: g 77 ARG cc_start: 0.7927 (OUTLIER) cc_final: 0.7212 (ttm110) REVERT: g 79 ILE cc_start: 0.8426 (mp) cc_final: 0.8218 (tt) REVERT: h 11 LYS cc_start: 0.8020 (mttt) cc_final: 0.7472 (mppt) REVERT: h 83 LYS cc_start: 0.8518 (ttmt) cc_final: 0.8143 (tttp) REVERT: h 94 THR cc_start: 0.7414 (m) cc_final: 0.7039 (p) REVERT: i 55 HIS cc_start: 0.7652 (t-170) cc_final: 0.7429 (t70) REVERT: i 77 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7504 (mtm180) REVERT: i 117 PHE cc_start: 0.8233 (t80) cc_final: 0.7914 (t80) REVERT: j 11 LYS cc_start: 0.8280 (mttt) cc_final: 0.7589 (mppt) REVERT: j 94 THR cc_start: 0.7481 (m) cc_final: 0.7222 (p) REVERT: k 52 LEU cc_start: 0.8178 (tt) cc_final: 0.7782 (tt) REVERT: k 79 ILE cc_start: 0.8411 (mp) cc_final: 0.8209 (tt) REVERT: l 11 LYS cc_start: 0.8281 (mttt) cc_final: 0.7578 (mppt) REVERT: l 83 LYS cc_start: 0.8481 (ttmt) cc_final: 0.8112 (tttp) REVERT: l 117 PHE cc_start: 0.6928 (t80) cc_final: 0.6717 (t80) REVERT: m 48 SER cc_start: 0.8273 (p) cc_final: 0.8035 (t) REVERT: m 101 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7384 (tt0) REVERT: n 3 MET cc_start: 0.8517 (tpp) cc_final: 0.8080 (ttm) REVERT: n 53 GLN cc_start: 0.8420 (OUTLIER) cc_final: 0.7093 (tm-30) REVERT: n 101 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7478 (tt0) REVERT: o 1 MET cc_start: 0.5618 (mtm) cc_final: 0.5403 (mtm) REVERT: o 48 SER cc_start: 0.8221 (p) cc_final: 0.7949 (t) REVERT: o 53 GLN cc_start: 0.8299 (OUTLIER) cc_final: 0.6837 (tm-30) REVERT: o 101 GLU cc_start: 0.8136 (OUTLIER) cc_final: 0.7623 (tt0) REVERT: o 116 ASP cc_start: 0.7980 (m-30) cc_final: 0.7602 (m-30) REVERT: p 48 SER cc_start: 0.8409 (p) cc_final: 0.8114 (t) REVERT: p 53 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.8015 (tp40) REVERT: p 101 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7341 (tt0) REVERT: p 116 ASP cc_start: 0.8087 (m-30) cc_final: 0.7850 (m-30) REVERT: p 129 ILE cc_start: 0.8188 (mt) cc_final: 0.7939 (mm) REVERT: q 18 ARG cc_start: 0.8052 (mtm-85) cc_final: 0.7598 (mtp180) REVERT: q 101 GLU cc_start: 0.7884 (OUTLIER) cc_final: 0.7298 (tt0) REVERT: r 18 ARG cc_start: 0.8138 (mtm-85) cc_final: 0.7723 (mtp85) REVERT: r 27 ASP cc_start: 0.7991 (OUTLIER) cc_final: 0.7232 (t0) REVERT: r 101 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7360 (tt0) REVERT: s 101 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.7594 (tm-30) REVERT: t 101 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7482 (tt0) REVERT: u 18 ARG cc_start: 0.8169 (mtm-85) cc_final: 0.7716 (mtp85) REVERT: u 27 ASP cc_start: 0.8021 (OUTLIER) cc_final: 0.7246 (t0) REVERT: u 101 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7319 (tt0) REVERT: v 18 ARG cc_start: 0.8068 (mtm-85) cc_final: 0.7686 (mtp85) REVERT: w 1 MET cc_start: 0.2945 (mtp) cc_final: 0.2376 (mtp) REVERT: w 78 LYS cc_start: 0.8561 (tppt) cc_final: 0.8243 (mmtt) REVERT: x 1 MET cc_start: 0.4324 (mtp) cc_final: 0.3765 (mtp) REVERT: y 41 MET cc_start: 0.8085 (tpp) cc_final: 0.7711 (tpp) REVERT: y 78 LYS cc_start: 0.8478 (tppt) cc_final: 0.8262 (mmtt) REVERT: y 100 ASN cc_start: 0.7549 (m110) cc_final: 0.7202 (m110) REVERT: z 78 LYS cc_start: 0.8541 (tppt) cc_final: 0.8276 (mmtt) outliers start: 635 outliers final: 487 residues processed: 1878 average time/residue: 0.6844 time to fit residues: 2246.3746 Evaluate side-chains 1881 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 1344 time to evaluate : 6.459 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 16 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain J residue 142 ASP Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 260 VAL Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain N residue 332 LEU Chi-restraints excluded: chain N residue 380 TYR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 195 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 380 TYR Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 128 ASP Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 149 ASP Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 120 ILE Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 119 GLN Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 161 THR Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 295 ASN Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 120 ILE Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 235 GLU Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 37 ASP Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 50 LEU Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 71 SER Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 33 ASN Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 48 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 27 ASP Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 52 SER Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 52 SER Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 100 ASN Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 100 ASN Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 331 optimal weight: 10.0000 chunk 887 optimal weight: 8.9990 chunk 194 optimal weight: 10.0000 chunk 578 optimal weight: 30.0000 chunk 243 optimal weight: 8.9990 chunk 986 optimal weight: 5.9990 chunk 819 optimal weight: 5.9990 chunk 456 optimal weight: 8.9990 chunk 82 optimal weight: 2.9990 chunk 326 optimal weight: 0.8980 chunk 518 optimal weight: 7.9990 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 76 GLN ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 245 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN ** b 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 124 ASN e 76 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7522 moved from start: 0.4363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 80310 Z= 0.298 Angle : 0.674 16.335 109356 Z= 0.343 Chirality : 0.047 0.185 12528 Planarity : 0.005 0.079 14310 Dihedral : 8.051 59.498 11456 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.21 % Favored : 90.79 % Rotamer: Outliers : 8.20 % Allowed : 20.61 % Favored : 71.20 % 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: -2.29 (0.08), residues: 10188 helix: -0.29 (0.11), residues: 2160 sheet: -0.08 (0.12), residues: 1872 loop : -2.61 (0.07), residues: 6156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP a 40 HIS 0.006 0.001 HIS j 55 PHE 0.042 0.003 PHE M 211 TYR 0.032 0.002 TYR O 87 ARG 0.010 0.000 ARG Q 218 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2033 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 682 poor density : 1351 time to evaluate : 6.650 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 100 ASN cc_start: 0.7775 (m-40) cc_final: 0.7317 (m110) REVERT: 2 3 MET cc_start: 0.0470 (tmm) cc_final: 0.0265 (tpt) REVERT: 2 100 ASN cc_start: 0.7687 (OUTLIER) cc_final: 0.7400 (t0) REVERT: A 28 ARG cc_start: 0.7351 (mmt180) cc_final: 0.5751 (tpt170) REVERT: B 90 TYR cc_start: 0.7029 (m-10) cc_final: 0.6647 (m-10) REVERT: C 1 MET cc_start: 0.4415 (ptm) cc_final: 0.4180 (ptm) REVERT: C 14 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7535 (mt-10) REVERT: C 90 TYR cc_start: 0.7012 (m-10) cc_final: 0.6637 (m-10) REVERT: D 1 MET cc_start: 0.4143 (tpt) cc_final: 0.3869 (tpt) REVERT: E 41 ILE cc_start: 0.7783 (OUTLIER) cc_final: 0.7279 (pt) REVERT: E 90 TYR cc_start: 0.7020 (m-10) cc_final: 0.6439 (m-10) REVERT: F 28 ARG cc_start: 0.7357 (mmt180) cc_final: 0.5699 (tpt170) REVERT: F 38 ASP cc_start: 0.8357 (m-30) cc_final: 0.8140 (m-30) REVERT: F 76 GLU cc_start: 0.6484 (OUTLIER) cc_final: 0.6108 (pt0) REVERT: G 48 ASP cc_start: 0.7075 (t0) cc_final: 0.6785 (t0) REVERT: G 71 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8643 (tm) REVERT: G 137 ASP cc_start: 0.7995 (m-30) cc_final: 0.7589 (m-30) REVERT: H 48 ASP cc_start: 0.7364 (t0) cc_final: 0.7153 (t0) REVERT: H 113 ILE cc_start: 0.8701 (OUTLIER) cc_final: 0.8293 (pt) REVERT: H 137 ASP cc_start: 0.8149 (m-30) cc_final: 0.7757 (m-30) REVERT: I 48 ASP cc_start: 0.7196 (t0) cc_final: 0.6932 (t0) REVERT: I 113 ILE cc_start: 0.8710 (OUTLIER) cc_final: 0.8304 (pt) REVERT: I 137 ASP cc_start: 0.8147 (m-30) cc_final: 0.7761 (m-30) REVERT: J 137 ASP cc_start: 0.8172 (m-30) cc_final: 0.7878 (m-30) REVERT: K 137 ASP cc_start: 0.8197 (m-30) cc_final: 0.7899 (m-30) REVERT: L 48 ASP cc_start: 0.7081 (t0) cc_final: 0.6797 (t0) REVERT: L 71 LEU cc_start: 0.8895 (OUTLIER) cc_final: 0.8661 (tm) REVERT: L 137 ASP cc_start: 0.8029 (m-30) cc_final: 0.7618 (m-30) REVERT: M 128 ASP cc_start: 0.6018 (OUTLIER) cc_final: 0.5311 (t0) REVERT: M 147 MET cc_start: 0.6384 (mtt) cc_final: 0.5791 (mtm) REVERT: M 207 TYR cc_start: 0.7039 (p90) cc_final: 0.6371 (p90) REVERT: M 218 ARG cc_start: 0.6527 (tpt170) cc_final: 0.6150 (tpp-160) REVERT: M 235 GLU cc_start: 0.6553 (OUTLIER) cc_final: 0.6086 (tp30) REVERT: M 327 LEU cc_start: 0.8453 (tp) cc_final: 0.7770 (pt) REVERT: N 83 LEU cc_start: 0.8190 (tp) cc_final: 0.7985 (tp) REVERT: N 87 TYR cc_start: 0.6012 (t80) cc_final: 0.5705 (t80) REVERT: N 128 ASP cc_start: 0.5992 (OUTLIER) cc_final: 0.5241 (t0) REVERT: N 253 ILE cc_start: 0.7453 (OUTLIER) cc_final: 0.7185 (mm) REVERT: N 257 GLU cc_start: 0.7164 (pm20) cc_final: 0.6706 (pm20) REVERT: N 259 LEU cc_start: 0.8336 (OUTLIER) cc_final: 0.7961 (tt) REVERT: N 327 LEU cc_start: 0.8148 (tp) cc_final: 0.7865 (pt) REVERT: N 382 MET cc_start: 0.8506 (ttp) cc_final: 0.8115 (ttt) REVERT: O 105 THR cc_start: 0.7945 (p) cc_final: 0.7555 (t) REVERT: O 128 ASP cc_start: 0.6329 (OUTLIER) cc_final: 0.5569 (t0) REVERT: O 207 TYR cc_start: 0.7270 (p90) cc_final: 0.6326 (p90) REVERT: O 327 LEU cc_start: 0.8165 (tp) cc_final: 0.7824 (pt) REVERT: O 382 MET cc_start: 0.8499 (ttp) cc_final: 0.8068 (ttt) REVERT: P 128 ASP cc_start: 0.6410 (OUTLIER) cc_final: 0.5778 (t0) REVERT: P 207 TYR cc_start: 0.7220 (p90) cc_final: 0.6369 (p90) REVERT: P 218 ARG cc_start: 0.6091 (OUTLIER) cc_final: 0.5852 (tpm170) REVERT: Q 87 TYR cc_start: 0.6469 (t80) cc_final: 0.6137 (t80) REVERT: Q 105 THR cc_start: 0.7780 (p) cc_final: 0.7475 (t) REVERT: Q 128 ASP cc_start: 0.6377 (OUTLIER) cc_final: 0.5580 (t0) REVERT: Q 207 TYR cc_start: 0.7872 (p90) cc_final: 0.7312 (p90) REVERT: Q 235 GLU cc_start: 0.6629 (OUTLIER) cc_final: 0.5695 (tp30) REVERT: Q 257 GLU cc_start: 0.6807 (pm20) cc_final: 0.6518 (pm20) REVERT: Q 259 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8207 (tt) REVERT: R 24 ARG cc_start: 0.7498 (pmt-80) cc_final: 0.6880 (mmm160) REVERT: R 128 ASP cc_start: 0.5921 (OUTLIER) cc_final: 0.5576 (t0) REVERT: R 259 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.8168 (tt) REVERT: R 327 LEU cc_start: 0.8415 (tp) cc_final: 0.7753 (pt) REVERT: S 81 ILE cc_start: 0.6526 (OUTLIER) cc_final: 0.6010 (mt) REVERT: S 100 LYS cc_start: 0.5287 (ptpp) cc_final: 0.4825 (ptpp) REVERT: S 161 THR cc_start: 0.7303 (OUTLIER) cc_final: 0.7074 (p) REVERT: T 82 ARG cc_start: 0.6239 (mtm-85) cc_final: 0.5836 (mtp-110) REVERT: T 123 ASP cc_start: 0.3977 (OUTLIER) cc_final: 0.3687 (m-30) REVERT: T 382 MET cc_start: 0.7429 (ttp) cc_final: 0.6186 (mmt) REVERT: U 382 MET cc_start: 0.7454 (ptm) cc_final: 0.5372 (mmt) REVERT: V 187 LEU cc_start: 0.8801 (mt) cc_final: 0.8397 (mm) REVERT: V 212 LYS cc_start: 0.5281 (mmmm) cc_final: 0.4752 (ptmt) REVERT: W 123 ASP cc_start: 0.3835 (OUTLIER) cc_final: 0.3479 (m-30) REVERT: W 382 MET cc_start: 0.5867 (ttm) cc_final: 0.5455 (mmt) REVERT: X 382 MET cc_start: 0.6496 (ttm) cc_final: 0.6248 (ttm) REVERT: Y 48 SER cc_start: 0.8082 (p) cc_final: 0.7881 (t) REVERT: Y 101 GLU cc_start: 0.8124 (OUTLIER) cc_final: 0.7536 (tt0) REVERT: Y 116 ASP cc_start: 0.8108 (m-30) cc_final: 0.7787 (m-30) REVERT: Y 129 ILE cc_start: 0.8335 (mt) cc_final: 0.8069 (mm) REVERT: Z 48 SER cc_start: 0.8201 (p) cc_final: 0.7923 (t) REVERT: Z 53 GLN cc_start: 0.8298 (OUTLIER) cc_final: 0.6821 (tm-30) REVERT: Z 56 ASP cc_start: 0.7927 (OUTLIER) cc_final: 0.7306 (m-30) REVERT: Z 101 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7479 (tt0) REVERT: Z 116 ASP cc_start: 0.8038 (m-30) cc_final: 0.7734 (m-30) REVERT: a 77 ARG cc_start: 0.7980 (OUTLIER) cc_final: 0.7381 (mtm110) REVERT: a 93 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7342 (ttt180) REVERT: b 31 GLU cc_start: 0.4995 (mm-30) cc_final: 0.4598 (mm-30) REVERT: b 45 GLN cc_start: 0.6069 (mt0) cc_final: 0.5713 (mt0) REVERT: c 77 ARG cc_start: 0.8118 (OUTLIER) cc_final: 0.7523 (mtm180) REVERT: f 11 LYS cc_start: 0.8211 (mttt) cc_final: 0.7673 (mtmm) REVERT: f 52 LEU cc_start: 0.7874 (tp) cc_final: 0.7669 (mt) REVERT: f 62 TYR cc_start: 0.6375 (OUTLIER) cc_final: 0.5022 (t80) REVERT: g 16 GLU cc_start: 0.7010 (pm20) cc_final: 0.6370 (tt0) REVERT: g 77 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7150 (ttm170) REVERT: g 79 ILE cc_start: 0.8427 (mp) cc_final: 0.8225 (tt) REVERT: h 11 LYS cc_start: 0.8029 (mttt) cc_final: 0.7525 (mppt) REVERT: h 83 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8193 (tttp) REVERT: h 94 THR cc_start: 0.7441 (m) cc_final: 0.7060 (p) REVERT: i 55 HIS cc_start: 0.7635 (t-170) cc_final: 0.7377 (t70) REVERT: i 65 ARG cc_start: 0.4274 (OUTLIER) cc_final: 0.3683 (ttp-110) REVERT: i 77 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7637 (mtm180) REVERT: j 11 LYS cc_start: 0.8337 (mttt) cc_final: 0.7596 (mppt) REVERT: j 52 LEU cc_start: 0.8132 (mt) cc_final: 0.7931 (mt) REVERT: j 94 THR cc_start: 0.7550 (m) cc_final: 0.7241 (p) REVERT: j 119 ARG cc_start: 0.7065 (ptm160) cc_final: 0.6732 (ptm160) REVERT: l 11 LYS cc_start: 0.8279 (mttt) cc_final: 0.7740 (mtmm) REVERT: l 52 LEU cc_start: 0.8426 (tp) cc_final: 0.8102 (mt) REVERT: l 83 LYS cc_start: 0.8546 (ttmt) cc_final: 0.8221 (tttp) REVERT: m 3 MET cc_start: 0.8528 (tpp) cc_final: 0.7997 (ttm) REVERT: m 25 ASP cc_start: 0.7162 (OUTLIER) cc_final: 0.6856 (p0) REVERT: m 48 SER cc_start: 0.8257 (p) cc_final: 0.7945 (t) REVERT: m 101 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.7421 (tt0) REVERT: n 3 MET cc_start: 0.8535 (tpp) cc_final: 0.8162 (ttm) REVERT: n 53 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7142 (tm-30) REVERT: n 101 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7550 (tt0) REVERT: o 48 SER cc_start: 0.8223 (p) cc_final: 0.7968 (t) REVERT: o 53 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.6853 (tm-30) REVERT: o 101 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7516 (tt0) REVERT: o 116 ASP cc_start: 0.8010 (m-30) cc_final: 0.7683 (m-30) REVERT: p 3 MET cc_start: 0.8641 (tpp) cc_final: 0.8254 (ttm) REVERT: p 25 ASP cc_start: 0.7024 (OUTLIER) cc_final: 0.6693 (p0) REVERT: p 48 SER cc_start: 0.8336 (p) cc_final: 0.7995 (t) REVERT: p 53 GLN cc_start: 0.8409 (OUTLIER) cc_final: 0.7997 (tp40) REVERT: p 101 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7405 (tt0) REVERT: p 116 ASP cc_start: 0.8125 (m-30) cc_final: 0.7880 (m-30) REVERT: p 129 ILE cc_start: 0.8261 (mt) cc_final: 0.8007 (mm) REVERT: q 18 ARG cc_start: 0.8029 (mtm-85) cc_final: 0.7580 (mtp180) REVERT: q 28 ASP cc_start: 0.8157 (p0) cc_final: 0.7957 (p0) REVERT: q 101 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7435 (tt0) REVERT: r 18 ARG cc_start: 0.8076 (mtm-85) cc_final: 0.7687 (mtp85) REVERT: r 101 GLU cc_start: 0.7938 (OUTLIER) cc_final: 0.7442 (tt0) REVERT: s 101 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7653 (tm-30) REVERT: t 101 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7593 (tt0) REVERT: u 18 ARG cc_start: 0.8343 (mtm-85) cc_final: 0.7772 (mtp85) REVERT: u 27 ASP cc_start: 0.8043 (OUTLIER) cc_final: 0.7326 (t0) REVERT: u 101 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7357 (tt0) REVERT: v 18 ARG cc_start: 0.8086 (mtm-85) cc_final: 0.7647 (mtp85) REVERT: w 1 MET cc_start: 0.2922 (mtp) cc_final: 0.2453 (mtp) REVERT: w 78 LYS cc_start: 0.8533 (tppt) cc_final: 0.8197 (mmtt) REVERT: x 1 MET cc_start: 0.3942 (mtp) cc_final: 0.3417 (mtp) REVERT: y 41 MET cc_start: 0.8118 (tpp) cc_final: 0.7741 (tpp) REVERT: y 78 LYS cc_start: 0.8472 (tppt) cc_final: 0.8271 (mmtt) REVERT: z 78 LYS cc_start: 0.8513 (tppt) cc_final: 0.8207 (mmtt) outliers start: 682 outliers final: 545 residues processed: 1857 average time/residue: 0.6809 time to fit residues: 2215.9704 Evaluate side-chains 1902 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 596 poor density : 1306 time to evaluate : 6.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 20 VAL Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 37 ASP Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 76 GLU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 25 VAL Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 163 VAL Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 260 VAL Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 76 GLN Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 126 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 195 MET Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 149 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 218 ARG Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 350 ILE Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 128 ASP Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 149 ASP Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 19 ASN Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 265 LEU Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 123 ASP Chi-restraints excluded: chain T residue 149 ASP Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 32 LEU Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 50 TYR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 120 ILE Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 195 MET Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 208 THR Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 50 TYR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 33 SER Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 111 THR Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 110 SER Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 33 ASN Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 50 LEU Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 37 ASP Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 20 VAL Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 32 VAL Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 81 SER Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 37 ASP Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 88 VAL Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain p residue 142 LEU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 1 MET Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 100 ASN Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 27 ASP Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 27 ASP Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 32 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 111 GLN Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 20 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 32 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 951 optimal weight: 8.9990 chunk 111 optimal weight: 1.9990 chunk 562 optimal weight: 7.9990 chunk 720 optimal weight: 0.2980 chunk 558 optimal weight: 9.9990 chunk 830 optimal weight: 2.9990 chunk 551 optimal weight: 4.9990 chunk 983 optimal weight: 20.0000 chunk 615 optimal weight: 20.0000 chunk 599 optimal weight: 0.9980 chunk 453 optimal weight: 30.0000 overall best weight: 2.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 374 HIS ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 76 GLN ** O 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 307 GLN ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 330 ASN ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 180 HIS ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 112 ASN ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 124 ASN b 55 HIS d 33 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 100 ASN z 111 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.4491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 80310 Z= 0.181 Angle : 0.616 15.502 109356 Z= 0.309 Chirality : 0.045 0.318 12528 Planarity : 0.004 0.077 14310 Dihedral : 7.696 59.812 11450 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 11.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.87 % Favored : 92.13 % Rotamer: Outliers : 7.28 % Allowed : 21.74 % Favored : 70.98 % 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: -2.11 (0.08), residues: 10188 helix: -0.04 (0.12), residues: 2148 sheet: 0.13 (0.13), residues: 1776 loop : -2.53 (0.07), residues: 6264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP a 40 HIS 0.007 0.001 HIS j 55 PHE 0.039 0.002 PHE 1 90 TYR 0.032 0.001 TYR O 87 ARG 0.005 0.000 ARG Q 218 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1996 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 606 poor density : 1390 time to evaluate : 6.506 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: 1 100 ASN cc_start: 0.7667 (m-40) cc_final: 0.7170 (m110) REVERT: 2 65 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8275 (mt) REVERT: 2 100 ASN cc_start: 0.7620 (OUTLIER) cc_final: 0.7351 (t0) REVERT: A 28 ARG cc_start: 0.7369 (mmt180) cc_final: 0.5702 (tpt170) REVERT: B 90 TYR cc_start: 0.7030 (m-10) cc_final: 0.6672 (m-10) REVERT: C 14 GLU cc_start: 0.7764 (mm-30) cc_final: 0.7531 (mt-10) REVERT: C 90 TYR cc_start: 0.7021 (m-10) cc_final: 0.6654 (m-10) REVERT: D 1 MET cc_start: 0.4287 (tpt) cc_final: 0.4021 (tpt) REVERT: D 90 TYR cc_start: 0.7137 (m-10) cc_final: 0.6577 (m-10) REVERT: E 41 ILE cc_start: 0.7728 (OUTLIER) cc_final: 0.7321 (pt) REVERT: E 90 TYR cc_start: 0.7082 (m-10) cc_final: 0.6509 (m-10) REVERT: F 28 ARG cc_start: 0.7341 (mmt180) cc_final: 0.5639 (tpt170) REVERT: F 38 ASP cc_start: 0.8291 (m-30) cc_final: 0.8050 (m-30) REVERT: G 48 ASP cc_start: 0.7128 (t0) cc_final: 0.6864 (t0) REVERT: G 137 ASP cc_start: 0.7956 (m-30) cc_final: 0.7533 (m-30) REVERT: H 48 ASP cc_start: 0.7392 (t0) cc_final: 0.7144 (t0) REVERT: H 113 ILE cc_start: 0.8686 (OUTLIER) cc_final: 0.8191 (pt) REVERT: H 137 ASP cc_start: 0.8077 (m-30) cc_final: 0.7722 (m-30) REVERT: I 48 ASP cc_start: 0.7223 (t0) cc_final: 0.6938 (t0) REVERT: I 113 ILE cc_start: 0.8688 (OUTLIER) cc_final: 0.8221 (pt) REVERT: I 137 ASP cc_start: 0.8068 (m-30) cc_final: 0.7719 (m-30) REVERT: J 119 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7464 (mm-30) REVERT: J 137 ASP cc_start: 0.8036 (m-30) cc_final: 0.7777 (m-30) REVERT: K 137 ASP cc_start: 0.8083 (m-30) cc_final: 0.7841 (m-30) REVERT: L 48 ASP cc_start: 0.7131 (t0) cc_final: 0.6861 (t0) REVERT: L 137 ASP cc_start: 0.7965 (m-30) cc_final: 0.7524 (m-30) REVERT: M 3 LYS cc_start: 0.7153 (tptp) cc_final: 0.6756 (mmmm) REVERT: M 128 ASP cc_start: 0.6009 (OUTLIER) cc_final: 0.5277 (t0) REVERT: M 207 TYR cc_start: 0.6715 (p90) cc_final: 0.6219 (p90) REVERT: M 259 LEU cc_start: 0.8176 (OUTLIER) cc_final: 0.7966 (tt) REVERT: N 83 LEU cc_start: 0.8053 (tp) cc_final: 0.7839 (tp) REVERT: N 87 TYR cc_start: 0.6146 (t80) cc_final: 0.5766 (t80) REVERT: N 207 TYR cc_start: 0.7741 (p90) cc_final: 0.7453 (p90) REVERT: N 253 ILE cc_start: 0.7340 (OUTLIER) cc_final: 0.7135 (mm) REVERT: N 259 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7943 (tt) REVERT: N 382 MET cc_start: 0.8456 (ttp) cc_final: 0.8073 (ttt) REVERT: O 105 THR cc_start: 0.7898 (p) cc_final: 0.7611 (t) REVERT: O 128 ASP cc_start: 0.6257 (OUTLIER) cc_final: 0.5723 (t0) REVERT: O 191 MET cc_start: 0.8131 (mtp) cc_final: 0.7524 (mtp) REVERT: O 207 TYR cc_start: 0.6775 (p90) cc_final: 0.6011 (p90) REVERT: O 327 LEU cc_start: 0.8109 (tp) cc_final: 0.7815 (pt) REVERT: O 382 MET cc_start: 0.8463 (ttp) cc_final: 0.8050 (ttt) REVERT: P 128 ASP cc_start: 0.6502 (OUTLIER) cc_final: 0.5961 (t0) REVERT: P 207 TYR cc_start: 0.6731 (p90) cc_final: 0.6178 (p90) REVERT: Q 105 THR cc_start: 0.7831 (p) cc_final: 0.7536 (t) REVERT: Q 128 ASP cc_start: 0.6357 (OUTLIER) cc_final: 0.5578 (t0) REVERT: Q 207 TYR cc_start: 0.7632 (p90) cc_final: 0.7281 (p90) REVERT: Q 235 GLU cc_start: 0.6618 (OUTLIER) cc_final: 0.6225 (tp30) REVERT: Q 257 GLU cc_start: 0.6884 (pm20) cc_final: 0.6545 (pm20) REVERT: Q 259 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8206 (tt) REVERT: R 24 ARG cc_start: 0.7461 (pmt-80) cc_final: 0.6873 (mmm160) REVERT: R 259 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8145 (tt) REVERT: S 81 ILE cc_start: 0.6496 (OUTLIER) cc_final: 0.5996 (mt) REVERT: S 161 THR cc_start: 0.7327 (OUTLIER) cc_final: 0.7095 (p) REVERT: T 64 THR cc_start: 0.5632 (OUTLIER) cc_final: 0.5340 (p) REVERT: T 198 ARG cc_start: 0.6979 (OUTLIER) cc_final: 0.6574 (mmm160) REVERT: T 382 MET cc_start: 0.7351 (ttp) cc_final: 0.6187 (mmt) REVERT: U 382 MET cc_start: 0.7345 (ptm) cc_final: 0.5292 (mmt) REVERT: V 212 LYS cc_start: 0.4824 (mmmm) cc_final: 0.4539 (ptmt) REVERT: W 123 ASP cc_start: 0.3216 (OUTLIER) cc_final: 0.2912 (m-30) REVERT: W 235 GLU cc_start: 0.6315 (OUTLIER) cc_final: 0.5951 (tp30) REVERT: W 382 MET cc_start: 0.5924 (ttm) cc_final: 0.5533 (mmt) REVERT: X 382 MET cc_start: 0.6387 (ttm) cc_final: 0.5496 (mmt) REVERT: Y 48 SER cc_start: 0.8168 (p) cc_final: 0.7928 (t) REVERT: Y 101 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7504 (tt0) REVERT: Z 3 MET cc_start: 0.8559 (tpp) cc_final: 0.8252 (ttm) REVERT: Z 48 SER cc_start: 0.8181 (p) cc_final: 0.7935 (t) REVERT: Z 53 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.6742 (tm-30) REVERT: Z 56 ASP cc_start: 0.7905 (OUTLIER) cc_final: 0.7268 (m-30) REVERT: Z 101 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7598 (tt0) REVERT: Z 116 ASP cc_start: 0.7994 (m-30) cc_final: 0.7683 (m-30) REVERT: a 77 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7285 (ttm110) REVERT: a 93 ARG cc_start: 0.8061 (OUTLIER) cc_final: 0.7367 (ttt180) REVERT: b 31 GLU cc_start: 0.4628 (mm-30) cc_final: 0.4297 (mm-30) REVERT: b 45 GLN cc_start: 0.6159 (mt0) cc_final: 0.5739 (mt0) REVERT: d 94 THR cc_start: 0.7394 (m) cc_final: 0.7088 (p) REVERT: e 16 GLU cc_start: 0.6904 (pm20) cc_final: 0.6004 (tt0) REVERT: f 11 LYS cc_start: 0.8149 (mttt) cc_final: 0.7652 (mtmm) REVERT: f 52 LEU cc_start: 0.7934 (tp) cc_final: 0.7728 (mt) REVERT: f 62 TYR cc_start: 0.6186 (OUTLIER) cc_final: 0.4943 (t80) REVERT: g 16 GLU cc_start: 0.6942 (pm20) cc_final: 0.6414 (tt0) REVERT: g 117 PHE cc_start: 0.7979 (t80) cc_final: 0.7723 (t80) REVERT: h 11 LYS cc_start: 0.7976 (mttt) cc_final: 0.7470 (mppt) REVERT: h 83 LYS cc_start: 0.8521 (ttmt) cc_final: 0.8138 (tttp) REVERT: h 94 THR cc_start: 0.7427 (m) cc_final: 0.7054 (p) REVERT: i 55 HIS cc_start: 0.7632 (t-170) cc_final: 0.7388 (t70) REVERT: i 65 ARG cc_start: 0.4145 (OUTLIER) cc_final: 0.3652 (ttp-110) REVERT: i 77 ARG cc_start: 0.8168 (OUTLIER) cc_final: 0.7509 (mtm180) REVERT: j 11 LYS cc_start: 0.8270 (mttt) cc_final: 0.7553 (mppt) REVERT: j 52 LEU cc_start: 0.7856 (mt) cc_final: 0.7349 (mt) REVERT: j 94 THR cc_start: 0.7533 (m) cc_final: 0.7206 (p) REVERT: j 119 ARG cc_start: 0.7009 (ptm160) cc_final: 0.6756 (ptm-80) REVERT: k 52 LEU cc_start: 0.8110 (tt) cc_final: 0.7738 (tt) REVERT: l 11 LYS cc_start: 0.8165 (mttt) cc_final: 0.7634 (mtmm) REVERT: l 52 LEU cc_start: 0.8346 (tp) cc_final: 0.7745 (mt) REVERT: l 83 LYS cc_start: 0.8400 (ttmt) cc_final: 0.8118 (tttp) REVERT: l 117 PHE cc_start: 0.6754 (t80) cc_final: 0.6492 (t80) REVERT: m 3 MET cc_start: 0.8448 (tpp) cc_final: 0.8195 (ttm) REVERT: m 25 ASP cc_start: 0.7075 (OUTLIER) cc_final: 0.6744 (p0) REVERT: m 48 SER cc_start: 0.8354 (p) cc_final: 0.8121 (t) REVERT: m 101 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7399 (tt0) REVERT: n 3 MET cc_start: 0.8517 (tpp) cc_final: 0.8140 (ttm) REVERT: n 53 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.7113 (tm-30) REVERT: n 101 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7540 (tt0) REVERT: o 48 SER cc_start: 0.8235 (p) cc_final: 0.8003 (t) REVERT: o 53 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.6808 (tm-30) REVERT: o 101 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7611 (tt0) REVERT: o 116 ASP cc_start: 0.7989 (m-30) cc_final: 0.7662 (m-30) REVERT: p 3 MET cc_start: 0.8516 (tpp) cc_final: 0.8160 (ttm) REVERT: p 25 ASP cc_start: 0.7008 (OUTLIER) cc_final: 0.6683 (p0) REVERT: p 48 SER cc_start: 0.8355 (p) cc_final: 0.7993 (t) REVERT: p 53 GLN cc_start: 0.8343 (OUTLIER) cc_final: 0.7906 (tp40) REVERT: p 101 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7386 (tt0) REVERT: p 116 ASP cc_start: 0.8040 (m-30) cc_final: 0.7780 (m-30) REVERT: p 129 ILE cc_start: 0.8172 (mt) cc_final: 0.7929 (mm) REVERT: q 18 ARG cc_start: 0.7995 (mtm-85) cc_final: 0.7522 (mtp180) REVERT: q 46 ASP cc_start: 0.7452 (p0) cc_final: 0.7163 (t0) REVERT: q 101 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7306 (tt0) REVERT: r 18 ARG cc_start: 0.8124 (mtm-85) cc_final: 0.7732 (mtp85) REVERT: r 101 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7333 (tt0) REVERT: s 101 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: t 101 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7505 (tt0) REVERT: u 18 ARG cc_start: 0.8366 (mtm-85) cc_final: 0.7837 (mtp180) REVERT: u 101 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7358 (tt0) REVERT: v 18 ARG cc_start: 0.7976 (mtm-85) cc_final: 0.7569 (mtp85) REVERT: w 1 MET cc_start: 0.2840 (mtp) cc_final: 0.2462 (mtp) REVERT: w 78 LYS cc_start: 0.8513 (tppt) cc_final: 0.8199 (mmtt) REVERT: x 1 MET cc_start: 0.4028 (mtp) cc_final: 0.3559 (mtp) REVERT: y 41 MET cc_start: 0.8076 (tpp) cc_final: 0.7734 (tpp) REVERT: y 78 LYS cc_start: 0.8526 (tppt) cc_final: 0.8290 (mmtt) REVERT: z 78 LYS cc_start: 0.8504 (tppt) cc_final: 0.8207 (mmtt) outliers start: 606 outliers final: 490 residues processed: 1827 average time/residue: 0.7237 time to fit residues: 2274.1561 Evaluate side-chains 1861 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 1327 time to evaluate : 6.611 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 20 VAL Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 65 LEU Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 142 ASP Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 25 VAL Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 259 LEU Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 191 MET Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 226 VAL Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 17 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 149 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain P residue 380 TYR Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 256 GLN Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 380 TYR Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 50 TYR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 123 ASP Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 17 THR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain U residue 17 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 132 LEU Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain U residue 375 TYR Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 120 ILE Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 120 ILE Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 235 GLU Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain c residue 128 VAL Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 33 ASN Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 65 ARG Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 37 ASP Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 48 SER Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 88 VAL Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 27 ASP Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 73 ARG Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 27 ASP Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 100 ASN Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 27 ASP Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 100 ASN Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 123 VAL Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 20 VAL Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 63 ILE Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 608 optimal weight: 0.0980 chunk 392 optimal weight: 20.0000 chunk 587 optimal weight: 20.0000 chunk 296 optimal weight: 6.9990 chunk 193 optimal weight: 20.0000 chunk 190 optimal weight: 5.9990 chunk 625 optimal weight: 8.9990 chunk 669 optimal weight: 8.9990 chunk 486 optimal weight: 6.9990 chunk 91 optimal weight: 10.0000 chunk 772 optimal weight: 20.0000 overall best weight: 5.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 374 HIS ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 168 HIS ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 248 ASN ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7545 moved from start: 0.4649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 80310 Z= 0.342 Angle : 0.704 16.513 109356 Z= 0.359 Chirality : 0.048 0.386 12528 Planarity : 0.005 0.078 14310 Dihedral : 8.013 59.934 11442 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 13.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.87 % Favored : 90.13 % Rotamer: Outliers : 7.87 % Allowed : 21.67 % Favored : 70.46 % 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: -2.27 (0.08), residues: 10188 helix: -0.14 (0.12), residues: 2064 sheet: -0.18 (0.12), residues: 1860 loop : -2.58 (0.07), residues: 6264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP V 138 HIS 0.007 0.001 HIS j 55 PHE 0.046 0.003 PHE y 90 TYR 0.050 0.002 TYR O 87 ARG 0.008 0.001 ARG R 218 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1986 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 655 poor density : 1331 time to evaluate : 6.606 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: 1 100 ASN cc_start: 0.7785 (m-40) cc_final: 0.7293 (m110) REVERT: 2 41 MET cc_start: 0.8142 (tpp) cc_final: 0.7790 (tpp) REVERT: 2 65 LEU cc_start: 0.8528 (OUTLIER) cc_final: 0.8319 (mt) REVERT: 2 100 ASN cc_start: 0.7724 (OUTLIER) cc_final: 0.7401 (t0) REVERT: A 28 ARG cc_start: 0.7422 (mmt180) cc_final: 0.5732 (tpt170) REVERT: B 41 ILE cc_start: 0.7794 (OUTLIER) cc_final: 0.7383 (pt) REVERT: B 90 TYR cc_start: 0.7002 (m-10) cc_final: 0.6613 (m-10) REVERT: C 41 ILE cc_start: 0.7806 (OUTLIER) cc_final: 0.7383 (pt) REVERT: C 90 TYR cc_start: 0.6994 (m-10) cc_final: 0.6603 (m-10) REVERT: D 1 MET cc_start: 0.4411 (tpt) cc_final: 0.4203 (tpt) REVERT: F 28 ARG cc_start: 0.7411 (mmt180) cc_final: 0.5723 (tpt170) REVERT: F 38 ASP cc_start: 0.8340 (m-30) cc_final: 0.8121 (m-30) REVERT: F 41 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7410 (pt) REVERT: G 48 ASP cc_start: 0.7319 (t0) cc_final: 0.7113 (t0) REVERT: G 137 ASP cc_start: 0.8033 (m-30) cc_final: 0.7590 (m-30) REVERT: H 113 ILE cc_start: 0.8728 (OUTLIER) cc_final: 0.8339 (pt) REVERT: H 137 ASP cc_start: 0.8202 (m-30) cc_final: 0.7812 (m-30) REVERT: I 48 ASP cc_start: 0.7416 (t0) cc_final: 0.7135 (t0) REVERT: I 113 ILE cc_start: 0.8732 (OUTLIER) cc_final: 0.8348 (pt) REVERT: I 137 ASP cc_start: 0.8193 (m-30) cc_final: 0.7804 (m-30) REVERT: J 137 ASP cc_start: 0.8155 (m-30) cc_final: 0.7869 (m-30) REVERT: K 137 ASP cc_start: 0.8179 (m-30) cc_final: 0.7885 (m-30) REVERT: L 137 ASP cc_start: 0.8039 (m-30) cc_final: 0.7585 (m-30) REVERT: M 128 ASP cc_start: 0.5987 (OUTLIER) cc_final: 0.5304 (t0) REVERT: M 235 GLU cc_start: 0.6583 (OUTLIER) cc_final: 0.6204 (tp30) REVERT: M 259 LEU cc_start: 0.8285 (OUTLIER) cc_final: 0.8082 (tt) REVERT: M 327 LEU cc_start: 0.8490 (tp) cc_final: 0.7763 (pt) REVERT: N 87 TYR cc_start: 0.6346 (t80) cc_final: 0.5926 (t80) REVERT: N 128 ASP cc_start: 0.6001 (OUTLIER) cc_final: 0.5215 (t0) REVERT: N 253 ILE cc_start: 0.7684 (OUTLIER) cc_final: 0.7452 (mt) REVERT: N 259 LEU cc_start: 0.8293 (OUTLIER) cc_final: 0.7973 (tt) REVERT: N 327 LEU cc_start: 0.8141 (tp) cc_final: 0.7852 (pt) REVERT: N 382 MET cc_start: 0.8594 (ttp) cc_final: 0.8226 (ttt) REVERT: O 24 ARG cc_start: 0.7374 (OUTLIER) cc_final: 0.6638 (mmm160) REVERT: O 105 THR cc_start: 0.8037 (p) cc_final: 0.7673 (t) REVERT: O 128 ASP cc_start: 0.6245 (OUTLIER) cc_final: 0.5545 (t0) REVERT: O 327 LEU cc_start: 0.8177 (tp) cc_final: 0.7828 (pt) REVERT: O 382 MET cc_start: 0.8572 (ttp) cc_final: 0.8168 (ttt) REVERT: P 128 ASP cc_start: 0.6626 (OUTLIER) cc_final: 0.5755 (t0) REVERT: P 195 MET cc_start: 0.8488 (mmm) cc_final: 0.8227 (mmm) REVERT: P 207 TYR cc_start: 0.7209 (p90) cc_final: 0.6217 (p90) REVERT: Q 87 TYR cc_start: 0.6570 (t80) cc_final: 0.5727 (t80) REVERT: Q 105 THR cc_start: 0.7842 (p) cc_final: 0.7535 (t) REVERT: Q 128 ASP cc_start: 0.6376 (OUTLIER) cc_final: 0.5599 (t0) REVERT: Q 207 TYR cc_start: 0.7954 (p90) cc_final: 0.7328 (p90) REVERT: Q 257 GLU cc_start: 0.6795 (pm20) cc_final: 0.6436 (pm20) REVERT: Q 259 LEU cc_start: 0.8589 (OUTLIER) cc_final: 0.8247 (tt) REVERT: R 24 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.6965 (mmm160) REVERT: R 235 GLU cc_start: 0.6513 (OUTLIER) cc_final: 0.6120 (tp30) REVERT: R 259 LEU cc_start: 0.8410 (OUTLIER) cc_final: 0.8194 (tt) REVERT: R 327 LEU cc_start: 0.8438 (tp) cc_final: 0.7756 (pt) REVERT: S 81 ILE cc_start: 0.6493 (OUTLIER) cc_final: 0.5932 (mt) REVERT: S 161 THR cc_start: 0.7328 (OUTLIER) cc_final: 0.7110 (p) REVERT: S 180 HIS cc_start: 0.6856 (t-90) cc_final: 0.6495 (t-170) REVERT: T 64 THR cc_start: 0.6306 (OUTLIER) cc_final: 0.5990 (p) REVERT: T 198 ARG cc_start: 0.7013 (OUTLIER) cc_final: 0.6727 (mmm160) REVERT: T 382 MET cc_start: 0.7440 (ttp) cc_final: 0.6168 (mmt) REVERT: U 382 MET cc_start: 0.7456 (ptm) cc_final: 0.5387 (mmt) REVERT: V 180 HIS cc_start: 0.7316 (t-90) cc_final: 0.7101 (t-170) REVERT: V 212 LYS cc_start: 0.4875 (mmmm) cc_final: 0.4470 (ptmt) REVERT: W 123 ASP cc_start: 0.3491 (OUTLIER) cc_final: 0.3179 (m-30) REVERT: W 180 HIS cc_start: 0.7172 (t-90) cc_final: 0.6800 (t-170) REVERT: W 382 MET cc_start: 0.6060 (ttm) cc_final: 0.5646 (mmt) REVERT: X 149 ASP cc_start: 0.6286 (OUTLIER) cc_final: 0.6081 (p0) REVERT: X 382 MET cc_start: 0.6621 (ttm) cc_final: 0.5664 (mmt) REVERT: Y 101 GLU cc_start: 0.8130 (OUTLIER) cc_final: 0.7555 (tt0) REVERT: Y 116 ASP cc_start: 0.8086 (m-30) cc_final: 0.7767 (m-30) REVERT: Z 3 MET cc_start: 0.8583 (tpp) cc_final: 0.8167 (ttm) REVERT: Z 48 SER cc_start: 0.8221 (p) cc_final: 0.7963 (t) REVERT: Z 53 GLN cc_start: 0.8299 (OUTLIER) cc_final: 0.6772 (tm-30) REVERT: Z 56 ASP cc_start: 0.7900 (OUTLIER) cc_final: 0.7309 (m-30) REVERT: Z 101 GLU cc_start: 0.8160 (OUTLIER) cc_final: 0.7522 (tt0) REVERT: Z 116 ASP cc_start: 0.8031 (m-30) cc_final: 0.7743 (m-30) REVERT: a 77 ARG cc_start: 0.8007 (OUTLIER) cc_final: 0.7181 (ttm170) REVERT: a 93 ARG cc_start: 0.7995 (OUTLIER) cc_final: 0.7353 (ttt180) REVERT: b 31 GLU cc_start: 0.4958 (mm-30) cc_final: 0.4619 (mm-30) REVERT: b 45 GLN cc_start: 0.6007 (mt0) cc_final: 0.5717 (mt0) REVERT: b 52 LEU cc_start: 0.8021 (tp) cc_final: 0.7583 (mt) REVERT: c 77 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7544 (mtm180) REVERT: f 11 LYS cc_start: 0.8184 (mttt) cc_final: 0.7662 (mtmm) REVERT: f 62 TYR cc_start: 0.6385 (OUTLIER) cc_final: 0.5017 (t80) REVERT: g 77 ARG cc_start: 0.7983 (OUTLIER) cc_final: 0.7272 (ttm110) REVERT: h 83 LYS cc_start: 0.8561 (OUTLIER) cc_final: 0.8257 (tttp) REVERT: h 94 THR cc_start: 0.7482 (m) cc_final: 0.7107 (p) REVERT: i 65 ARG cc_start: 0.4137 (OUTLIER) cc_final: 0.3581 (ttp-110) REVERT: i 77 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7662 (mtm180) REVERT: j 11 LYS cc_start: 0.8328 (mttt) cc_final: 0.7602 (mppt) REVERT: j 94 THR cc_start: 0.7537 (m) cc_final: 0.7220 (p) REVERT: j 119 ARG cc_start: 0.7105 (ptm160) cc_final: 0.6738 (ptm160) REVERT: k 52 LEU cc_start: 0.8255 (tt) cc_final: 0.7819 (tt) REVERT: l 11 LYS cc_start: 0.8217 (mttt) cc_final: 0.7662 (mtmm) REVERT: l 52 LEU cc_start: 0.8376 (tp) cc_final: 0.8019 (mt) REVERT: l 83 LYS cc_start: 0.8565 (ttmt) cc_final: 0.8284 (tttp) REVERT: m 25 ASP cc_start: 0.7024 (OUTLIER) cc_final: 0.6772 (p0) REVERT: m 48 SER cc_start: 0.8187 (p) cc_final: 0.7907 (t) REVERT: m 101 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: n 3 MET cc_start: 0.8515 (tpp) cc_final: 0.8241 (ttm) REVERT: n 53 GLN cc_start: 0.8510 (OUTLIER) cc_final: 0.7179 (tm-30) REVERT: n 101 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7612 (tt0) REVERT: o 3 MET cc_start: 0.8529 (tpp) cc_final: 0.7888 (ttm) REVERT: o 48 SER cc_start: 0.8230 (p) cc_final: 0.8025 (t) REVERT: o 53 GLN cc_start: 0.8371 (OUTLIER) cc_final: 0.6836 (tm-30) REVERT: o 101 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7557 (tt0) REVERT: o 116 ASP cc_start: 0.8027 (m-30) cc_final: 0.7715 (m-30) REVERT: p 3 MET cc_start: 0.8499 (tpp) cc_final: 0.8082 (ttm) REVERT: p 25 ASP cc_start: 0.6944 (OUTLIER) cc_final: 0.6652 (p0) REVERT: p 48 SER cc_start: 0.8303 (p) cc_final: 0.7998 (t) REVERT: p 53 GLN cc_start: 0.8407 (OUTLIER) cc_final: 0.6978 (tm-30) REVERT: p 101 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7436 (tt0) REVERT: p 116 ASP cc_start: 0.8085 (m-30) cc_final: 0.7850 (m-30) REVERT: p 129 ILE cc_start: 0.8296 (mt) cc_final: 0.8042 (mm) REVERT: q 18 ARG cc_start: 0.8089 (mtm-85) cc_final: 0.7636 (mtp180) REVERT: q 101 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7504 (tt0) REVERT: r 18 ARG cc_start: 0.8162 (mtm-85) cc_final: 0.7669 (mtp85) REVERT: r 101 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: s 101 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7626 (tm-30) REVERT: t 101 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.7631 (tt0) REVERT: u 18 ARG cc_start: 0.8243 (mtm-85) cc_final: 0.7780 (mtp180) REVERT: u 101 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7402 (tt0) REVERT: v 18 ARG cc_start: 0.8008 (mtm-85) cc_final: 0.7694 (mtp85) REVERT: v 101 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7770 (tm-30) REVERT: w 27 ASP cc_start: 0.7704 (m-30) cc_final: 0.7443 (m-30) REVERT: w 78 LYS cc_start: 0.8471 (tppt) cc_final: 0.8222 (mmtt) REVERT: x 1 MET cc_start: 0.3626 (mtp) cc_final: 0.3096 (mtp) REVERT: y 41 MET cc_start: 0.8101 (tpp) cc_final: 0.7741 (tpp) REVERT: y 78 LYS cc_start: 0.8492 (tppt) cc_final: 0.8272 (mmtt) REVERT: z 78 LYS cc_start: 0.8428 (tppt) cc_final: 0.8161 (mmtt) outliers start: 655 outliers final: 535 residues processed: 1820 average time/residue: 0.6870 time to fit residues: 2175.8447 Evaluate side-chains 1882 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 589 poor density : 1293 time to evaluate : 6.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 20 VAL Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 65 LEU Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 41 ILE Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 25 VAL Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 106 GLU Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 149 ILE Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 145 ILE Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 259 LEU Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 187 LEU Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 161 THR Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 226 VAL Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 259 LEU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 149 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 256 GLN Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 24 ARG Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 104 ILE Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 149 ASP Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 90 THR Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 50 TYR Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 81 ILE Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 175 THR Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 132 LEU Chi-restraints excluded: chain U residue 149 ASP Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 123 ASP Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 157 ASP Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 342 ILE Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 149 ASP Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 195 MET Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 33 SER Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 28 ILE Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain b residue 120 LEU Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain f residue 120 LEU Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 25 VAL Chi-restraints excluded: chain j residue 33 ASN Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 37 ASP Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 37 ASP Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 63 ILE Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 88 VAL Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain p residue 141 LEU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 124 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 32 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 95 ILE Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 95 ILE Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 20 VAL Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 894 optimal weight: 4.9990 chunk 941 optimal weight: 7.9990 chunk 859 optimal weight: 8.9990 chunk 916 optimal weight: 3.9990 chunk 551 optimal weight: 7.9990 chunk 399 optimal weight: 6.9990 chunk 719 optimal weight: 20.0000 chunk 281 optimal weight: 6.9990 chunk 827 optimal weight: 5.9990 chunk 866 optimal weight: 10.0000 chunk 912 optimal weight: 0.0870 overall best weight: 4.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 76 GLN ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 180 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 33 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 45 GLN v 100 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7526 moved from start: 0.4764 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 80310 Z= 0.274 Angle : 0.669 16.585 109356 Z= 0.338 Chirality : 0.047 0.437 12528 Planarity : 0.005 0.079 14310 Dihedral : 7.874 59.630 11433 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.76 % Favored : 91.24 % Rotamer: Outliers : 7.33 % Allowed : 22.24 % Favored : 70.43 % 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: -2.20 (0.08), residues: 10188 helix: -0.03 (0.12), residues: 2064 sheet: -0.21 (0.12), residues: 1908 loop : -2.54 (0.07), residues: 6216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 36 HIS 0.007 0.001 HIS j 55 PHE 0.048 0.002 PHE y 90 TYR 0.053 0.002 TYR O 87 ARG 0.007 0.000 ARG R 218 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1935 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 610 poor density : 1325 time to evaluate : 6.635 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: 1 100 ASN cc_start: 0.7695 (m-40) cc_final: 0.7217 (m110) REVERT: 2 100 ASN cc_start: 0.7647 (OUTLIER) cc_final: 0.7369 (t0) REVERT: B 90 TYR cc_start: 0.7021 (m-10) cc_final: 0.6641 (m-10) REVERT: C 90 TYR cc_start: 0.7003 (m-10) cc_final: 0.6631 (m-10) REVERT: E 90 TYR cc_start: 0.7053 (m-10) cc_final: 0.6466 (m-10) REVERT: F 38 ASP cc_start: 0.8368 (m-30) cc_final: 0.8152 (m-30) REVERT: F 41 ILE cc_start: 0.7850 (OUTLIER) cc_final: 0.7446 (pt) REVERT: G 137 ASP cc_start: 0.7994 (m-30) cc_final: 0.7524 (m-30) REVERT: H 113 ILE cc_start: 0.8707 (OUTLIER) cc_final: 0.8311 (pt) REVERT: H 137 ASP cc_start: 0.8163 (m-30) cc_final: 0.7773 (m-30) REVERT: I 48 ASP cc_start: 0.7485 (t0) cc_final: 0.7243 (t0) REVERT: I 113 ILE cc_start: 0.8709 (OUTLIER) cc_final: 0.8313 (pt) REVERT: I 137 ASP cc_start: 0.8144 (m-30) cc_final: 0.7779 (m-30) REVERT: J 119 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7462 (mm-30) REVERT: J 137 ASP cc_start: 0.8141 (m-30) cc_final: 0.7885 (m-30) REVERT: K 137 ASP cc_start: 0.8143 (m-30) cc_final: 0.7909 (m-30) REVERT: L 137 ASP cc_start: 0.8014 (m-30) cc_final: 0.7543 (m-30) REVERT: M 128 ASP cc_start: 0.5982 (OUTLIER) cc_final: 0.5291 (t0) REVERT: M 235 GLU cc_start: 0.6485 (OUTLIER) cc_final: 0.6129 (tp30) REVERT: M 259 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8049 (tt) REVERT: M 327 LEU cc_start: 0.8488 (tp) cc_final: 0.7771 (pt) REVERT: N 87 TYR cc_start: 0.6239 (t80) cc_final: 0.5854 (t80) REVERT: N 128 ASP cc_start: 0.6104 (OUTLIER) cc_final: 0.5214 (t0) REVERT: N 253 ILE cc_start: 0.7682 (OUTLIER) cc_final: 0.7447 (mt) REVERT: N 259 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7927 (tt) REVERT: N 327 LEU cc_start: 0.8152 (tp) cc_final: 0.7890 (pt) REVERT: N 382 MET cc_start: 0.8587 (ttp) cc_final: 0.8234 (ttt) REVERT: O 24 ARG cc_start: 0.7387 (OUTLIER) cc_final: 0.6674 (mtp180) REVERT: O 105 THR cc_start: 0.7985 (p) cc_final: 0.7605 (t) REVERT: O 128 ASP cc_start: 0.6205 (OUTLIER) cc_final: 0.5570 (t0) REVERT: O 207 TYR cc_start: 0.7059 (p90) cc_final: 0.6182 (p90) REVERT: O 327 LEU cc_start: 0.8227 (tp) cc_final: 0.7859 (pt) REVERT: O 382 MET cc_start: 0.8537 (ttp) cc_final: 0.8122 (ttt) REVERT: P 24 ARG cc_start: 0.7295 (pmt-80) cc_final: 0.6885 (mtp180) REVERT: P 128 ASP cc_start: 0.6628 (OUTLIER) cc_final: 0.5790 (t0) REVERT: P 147 MET cc_start: 0.6635 (mtp) cc_final: 0.6039 (mtp) REVERT: P 207 TYR cc_start: 0.7003 (p90) cc_final: 0.6665 (p90) REVERT: Q 105 THR cc_start: 0.7868 (p) cc_final: 0.7559 (t) REVERT: Q 128 ASP cc_start: 0.6360 (OUTLIER) cc_final: 0.5600 (t0) REVERT: Q 207 TYR cc_start: 0.7860 (p90) cc_final: 0.7455 (p90) REVERT: Q 235 GLU cc_start: 0.6771 (OUTLIER) cc_final: 0.5693 (tp30) REVERT: Q 257 GLU cc_start: 0.6870 (pm20) cc_final: 0.6531 (pm20) REVERT: Q 259 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8257 (tt) REVERT: Q 288 MET cc_start: 0.7888 (ttm) cc_final: 0.7591 (ttm) REVERT: R 24 ARG cc_start: 0.7502 (pmt-80) cc_final: 0.6949 (mmm160) REVERT: R 235 GLU cc_start: 0.6535 (OUTLIER) cc_final: 0.6106 (tp30) REVERT: R 259 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8179 (tt) REVERT: R 327 LEU cc_start: 0.8447 (tp) cc_final: 0.7779 (pt) REVERT: S 81 ILE cc_start: 0.6516 (OUTLIER) cc_final: 0.5950 (mt) REVERT: S 161 THR cc_start: 0.7284 (OUTLIER) cc_final: 0.7077 (p) REVERT: S 180 HIS cc_start: 0.6685 (t-90) cc_final: 0.6473 (t-170) REVERT: T 64 THR cc_start: 0.6348 (OUTLIER) cc_final: 0.6055 (p) REVERT: T 82 ARG cc_start: 0.6376 (mtm-85) cc_final: 0.5933 (mtp-110) REVERT: T 198 ARG cc_start: 0.6888 (OUTLIER) cc_final: 0.6644 (mmm160) REVERT: T 382 MET cc_start: 0.7408 (ttp) cc_final: 0.6217 (mmt) REVERT: U 82 ARG cc_start: 0.6637 (mtm-85) cc_final: 0.6173 (mtp-110) REVERT: U 382 MET cc_start: 0.7428 (ptm) cc_final: 0.5396 (mmt) REVERT: V 212 LYS cc_start: 0.4486 (mmmm) cc_final: 0.4279 (ptmt) REVERT: W 180 HIS cc_start: 0.7269 (t-90) cc_final: 0.7050 (t-170) REVERT: W 382 MET cc_start: 0.5987 (ttm) cc_final: 0.5604 (mmt) REVERT: X 382 MET cc_start: 0.6400 (ttm) cc_final: 0.5552 (mmt) REVERT: Y 101 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7547 (tt0) REVERT: Y 116 ASP cc_start: 0.8015 (m-30) cc_final: 0.7709 (m-30) REVERT: Z 3 MET cc_start: 0.8516 (tpp) cc_final: 0.8221 (ttm) REVERT: Z 48 SER cc_start: 0.8205 (p) cc_final: 0.8000 (t) REVERT: Z 53 GLN cc_start: 0.8257 (OUTLIER) cc_final: 0.6762 (tm-30) REVERT: Z 56 ASP cc_start: 0.7876 (OUTLIER) cc_final: 0.7232 (m-30) REVERT: Z 101 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7609 (tt0) REVERT: Z 116 ASP cc_start: 0.8002 (m-30) cc_final: 0.7701 (m-30) REVERT: a 77 ARG cc_start: 0.7965 (OUTLIER) cc_final: 0.7360 (mtm110) REVERT: a 93 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7306 (ttt180) REVERT: b 31 GLU cc_start: 0.4919 (mm-30) cc_final: 0.4576 (mm-30) REVERT: b 45 GLN cc_start: 0.6073 (mt0) cc_final: 0.5710 (mt0) REVERT: b 52 LEU cc_start: 0.8013 (tp) cc_final: 0.7564 (mt) REVERT: b 59 ARG cc_start: 0.6883 (tpp80) cc_final: 0.6367 (tpp-160) REVERT: c 77 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7555 (mtm180) REVERT: f 11 LYS cc_start: 0.8170 (mttt) cc_final: 0.7638 (mtmm) REVERT: f 62 TYR cc_start: 0.6263 (OUTLIER) cc_final: 0.4981 (t80) REVERT: g 16 GLU cc_start: 0.7057 (pm20) cc_final: 0.6377 (tt0) REVERT: g 77 ARG cc_start: 0.8000 (OUTLIER) cc_final: 0.7290 (ttm110) REVERT: h 83 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8186 (tttp) REVERT: h 94 THR cc_start: 0.7494 (m) cc_final: 0.7103 (p) REVERT: i 65 ARG cc_start: 0.4109 (OUTLIER) cc_final: 0.3522 (ttp-110) REVERT: i 77 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7661 (mtm180) REVERT: i 118 LEU cc_start: 0.8300 (mp) cc_final: 0.8098 (mt) REVERT: j 11 LYS cc_start: 0.8325 (mttt) cc_final: 0.7587 (mppt) REVERT: j 94 THR cc_start: 0.7509 (m) cc_final: 0.7146 (p) REVERT: k 52 LEU cc_start: 0.8131 (tt) cc_final: 0.7744 (tt) REVERT: l 11 LYS cc_start: 0.8177 (mttt) cc_final: 0.7591 (mtmm) REVERT: l 52 LEU cc_start: 0.8414 (tp) cc_final: 0.8054 (mt) REVERT: l 83 LYS cc_start: 0.8452 (tmmt) cc_final: 0.8196 (tttp) REVERT: m 25 ASP cc_start: 0.7012 (OUTLIER) cc_final: 0.6727 (p0) REVERT: m 101 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.7422 (tt0) REVERT: n 3 MET cc_start: 0.8496 (tpp) cc_final: 0.8216 (ttm) REVERT: n 53 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.7143 (tm-30) REVERT: n 101 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7586 (tt0) REVERT: o 48 SER cc_start: 0.8264 (p) cc_final: 0.7967 (t) REVERT: o 53 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.6810 (tm-30) REVERT: o 101 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7523 (tt0) REVERT: o 116 ASP cc_start: 0.7999 (m-30) cc_final: 0.7659 (m-30) REVERT: p 3 MET cc_start: 0.8451 (tpp) cc_final: 0.8054 (ttm) REVERT: p 25 ASP cc_start: 0.6954 (OUTLIER) cc_final: 0.6663 (p0) REVERT: p 48 SER cc_start: 0.8378 (p) cc_final: 0.8037 (t) REVERT: p 53 GLN cc_start: 0.8415 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: p 101 GLU cc_start: 0.8260 (OUTLIER) cc_final: 0.7406 (tt0) REVERT: p 116 ASP cc_start: 0.8079 (m-30) cc_final: 0.7811 (m-30) REVERT: p 129 ILE cc_start: 0.8247 (mt) cc_final: 0.7993 (mm) REVERT: q 18 ARG cc_start: 0.8069 (mtm-85) cc_final: 0.7617 (mtp180) REVERT: q 101 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: q 141 LEU cc_start: 0.8680 (mt) cc_final: 0.8434 (mp) REVERT: r 18 ARG cc_start: 0.8168 (mtm-85) cc_final: 0.7672 (mtp85) REVERT: r 101 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7446 (tt0) REVERT: s 101 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7637 (tm-30) REVERT: t 101 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7611 (tt0) REVERT: u 18 ARG cc_start: 0.8199 (mtm-85) cc_final: 0.7752 (mtp180) REVERT: u 101 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7393 (tt0) REVERT: v 18 ARG cc_start: 0.8000 (mtm-85) cc_final: 0.7680 (mtp85) REVERT: v 24 MET cc_start: 0.8289 (ttm) cc_final: 0.7970 (tpp) REVERT: v 101 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7757 (tm-30) REVERT: w 78 LYS cc_start: 0.8448 (tppt) cc_final: 0.8230 (mmtt) REVERT: x 1 MET cc_start: 0.3596 (mtp) cc_final: 0.3094 (mtp) REVERT: y 78 LYS cc_start: 0.8508 (tppt) cc_final: 0.8296 (mmtt) REVERT: z 78 LYS cc_start: 0.8430 (tppt) cc_final: 0.8152 (mmtt) outliers start: 610 outliers final: 528 residues processed: 1769 average time/residue: 0.6832 time to fit residues: 2112.9292 Evaluate side-chains 1881 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 577 poor density : 1304 time to evaluate : 6.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 18 ARG Chi-restraints excluded: chain 1 residue 20 VAL Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 95 ILE Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 41 ILE Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 81 ASP Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 25 VAL Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 72 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 72 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 72 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 104 ILE Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 126 LEU Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 249 THR Chi-restraints excluded: chain M residue 259 LEU Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 147 MET Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 253 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 226 VAL Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 122 LEU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 149 ASP Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 187 LEU Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 17 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 55 GLU Chi-restraints excluded: chain Q residue 122 LEU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 256 GLN Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 19 ASN Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 90 THR Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 220 ILE Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 81 ILE Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 132 LEU Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 201 ASP Chi-restraints excluded: chain U residue 209 LEU Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 139 VAL Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 220 ILE Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 251 ILE Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 123 ASP Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 195 MET Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 265 LEU Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 33 SER Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 53 GLN Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain a residue 128 VAL Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 28 ILE Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 62 TYR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 29 ILE Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain f residue 120 LEU Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 77 ARG Chi-restraints excluded: chain g residue 81 SER Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 83 LYS Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 37 ASP Chi-restraints excluded: chain n residue 53 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 88 VAL Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 40 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain r residue 137 THR Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 32 THR Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 40 THR Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 100 ASN Chi-restraints excluded: chain v residue 101 GLU Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain v residue 137 THR Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 32 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 18 ARG Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 36 VAL Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 20 VAL Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 601 optimal weight: 7.9990 chunk 968 optimal weight: 10.0000 chunk 591 optimal weight: 6.9990 chunk 459 optimal weight: 0.3980 chunk 673 optimal weight: 20.0000 chunk 1016 optimal weight: 0.0000 chunk 935 optimal weight: 0.9980 chunk 809 optimal weight: 10.0000 chunk 84 optimal weight: 10.0000 chunk 625 optimal weight: 5.9990 chunk 496 optimal weight: 10.0000 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 91 HIS ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 76 GLN ** N 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 142 GLN ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 245 HIS ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 180 HIS ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 124 ASN ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 100 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7501 moved from start: 0.4859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 80310 Z= 0.207 Angle : 0.640 16.439 109356 Z= 0.322 Chirality : 0.045 0.387 12528 Planarity : 0.005 0.075 14310 Dihedral : 7.629 59.477 11431 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 6.83 % Allowed : 22.86 % Favored : 70.32 % 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: -2.15 (0.08), residues: 10188 helix: -0.06 (0.12), residues: 2160 sheet: -0.07 (0.13), residues: 1824 loop : -2.52 (0.07), residues: 6204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 36 HIS 0.007 0.001 HIS j 55 PHE 0.045 0.002 PHE y 90 TYR 0.047 0.001 TYR O 87 ARG 0.006 0.000 ARG U 368 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20376 Ramachandran restraints generated. 10188 Oldfield, 0 Emsley, 10188 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1915 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 568 poor density : 1347 time to evaluate : 6.535 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: 1 100 ASN cc_start: 0.7576 (m-40) cc_final: 0.7126 (m110) REVERT: 2 41 MET cc_start: 0.8049 (tpp) cc_final: 0.7711 (tpp) REVERT: 2 100 ASN cc_start: 0.7592 (OUTLIER) cc_final: 0.7359 (t0) REVERT: B 90 TYR cc_start: 0.6987 (m-10) cc_final: 0.6640 (m-10) REVERT: C 90 TYR cc_start: 0.6967 (m-10) cc_final: 0.6630 (m-10) REVERT: D 90 TYR cc_start: 0.7086 (m-10) cc_final: 0.6510 (m-10) REVERT: E 90 TYR cc_start: 0.7121 (m-10) cc_final: 0.6516 (m-10) REVERT: F 38 ASP cc_start: 0.8288 (m-30) cc_final: 0.8065 (m-30) REVERT: G 137 ASP cc_start: 0.7986 (m-30) cc_final: 0.7521 (m-30) REVERT: H 113 ILE cc_start: 0.8698 (OUTLIER) cc_final: 0.8208 (pt) REVERT: H 137 ASP cc_start: 0.8128 (m-30) cc_final: 0.7753 (m-30) REVERT: I 48 ASP cc_start: 0.7435 (t0) cc_final: 0.7221 (t0) REVERT: I 113 ILE cc_start: 0.8707 (OUTLIER) cc_final: 0.8255 (pt) REVERT: I 137 ASP cc_start: 0.8113 (m-30) cc_final: 0.7752 (m-30) REVERT: J 137 ASP cc_start: 0.8125 (m-30) cc_final: 0.7873 (m-30) REVERT: K 137 ASP cc_start: 0.8125 (m-30) cc_final: 0.7875 (m-30) REVERT: L 137 ASP cc_start: 0.8022 (m-30) cc_final: 0.7538 (m-30) REVERT: M 128 ASP cc_start: 0.5906 (OUTLIER) cc_final: 0.5256 (t0) REVERT: M 235 GLU cc_start: 0.6452 (OUTLIER) cc_final: 0.6111 (tp30) REVERT: N 83 LEU cc_start: 0.8122 (tp) cc_final: 0.7907 (tp) REVERT: N 87 TYR cc_start: 0.6359 (t80) cc_final: 0.5922 (t80) REVERT: N 128 ASP cc_start: 0.6076 (OUTLIER) cc_final: 0.5205 (t0) REVERT: N 207 TYR cc_start: 0.7799 (p90) cc_final: 0.7396 (p90) REVERT: N 259 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7921 (tt) REVERT: N 327 LEU cc_start: 0.8075 (tp) cc_final: 0.7835 (pt) REVERT: N 382 MET cc_start: 0.8532 (ttp) cc_final: 0.8179 (ttt) REVERT: O 24 ARG cc_start: 0.7501 (OUTLIER) cc_final: 0.6716 (mtp180) REVERT: O 105 THR cc_start: 0.7970 (p) cc_final: 0.7590 (t) REVERT: O 128 ASP cc_start: 0.6191 (OUTLIER) cc_final: 0.5530 (t0) REVERT: O 207 TYR cc_start: 0.6915 (p90) cc_final: 0.5940 (p90) REVERT: O 327 LEU cc_start: 0.8136 (tp) cc_final: 0.7790 (pt) REVERT: O 382 MET cc_start: 0.8493 (ttp) cc_final: 0.8087 (ttt) REVERT: P 57 GLU cc_start: 0.6330 (tp30) cc_final: 0.6106 (tp30) REVERT: P 128 ASP cc_start: 0.6591 (OUTLIER) cc_final: 0.5675 (t0) REVERT: P 147 MET cc_start: 0.6693 (mtp) cc_final: 0.6211 (mtp) REVERT: P 191 MET cc_start: 0.8282 (mmm) cc_final: 0.8035 (mmt) REVERT: P 207 TYR cc_start: 0.7582 (p90) cc_final: 0.6753 (p90) REVERT: Q 105 THR cc_start: 0.7786 (p) cc_final: 0.7471 (t) REVERT: Q 128 ASP cc_start: 0.6294 (OUTLIER) cc_final: 0.5549 (t0) REVERT: Q 207 TYR cc_start: 0.7678 (p90) cc_final: 0.7379 (p90) REVERT: Q 235 GLU cc_start: 0.6701 (OUTLIER) cc_final: 0.5690 (tp30) REVERT: Q 257 GLU cc_start: 0.6862 (pm20) cc_final: 0.6324 (pm20) REVERT: Q 259 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8249 (tt) REVERT: Q 288 MET cc_start: 0.7896 (ttm) cc_final: 0.7665 (ttm) REVERT: R 24 ARG cc_start: 0.7507 (pmt-80) cc_final: 0.6958 (mmm160) REVERT: R 191 MET cc_start: 0.8084 (mtp) cc_final: 0.7818 (mmm) REVERT: R 208 THR cc_start: 0.6659 (OUTLIER) cc_final: 0.6048 (t) REVERT: R 235 GLU cc_start: 0.6466 (OUTLIER) cc_final: 0.6049 (tp30) REVERT: R 259 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8162 (tt) REVERT: S 81 ILE cc_start: 0.6539 (OUTLIER) cc_final: 0.5976 (mt) REVERT: S 161 THR cc_start: 0.7259 (OUTLIER) cc_final: 0.7042 (p) REVERT: S 180 HIS cc_start: 0.6667 (t-90) cc_final: 0.6437 (t-170) REVERT: T 64 THR cc_start: 0.6360 (OUTLIER) cc_final: 0.6087 (p) REVERT: T 82 ARG cc_start: 0.6448 (mtm-85) cc_final: 0.5992 (mtp-110) REVERT: T 198 ARG cc_start: 0.6831 (OUTLIER) cc_final: 0.6599 (mmm160) REVERT: T 201 ASP cc_start: 0.6731 (OUTLIER) cc_final: 0.6493 (m-30) REVERT: T 382 MET cc_start: 0.7483 (ttp) cc_final: 0.6285 (mmt) REVERT: U 82 ARG cc_start: 0.6623 (mtm-85) cc_final: 0.6183 (mtp-110) REVERT: U 382 MET cc_start: 0.7327 (ptm) cc_final: 0.5279 (mmt) REVERT: V 179 TYR cc_start: 0.6730 (t80) cc_final: 0.6023 (t80) REVERT: W 180 HIS cc_start: 0.7075 (t-90) cc_final: 0.6839 (t-170) REVERT: W 201 ASP cc_start: 0.6671 (OUTLIER) cc_final: 0.6425 (m-30) REVERT: W 382 MET cc_start: 0.5979 (ttm) cc_final: 0.5642 (mmt) REVERT: X 201 ASP cc_start: 0.7046 (OUTLIER) cc_final: 0.6657 (m-30) REVERT: X 382 MET cc_start: 0.6436 (ttm) cc_final: 0.5528 (mmt) REVERT: Y 101 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7518 (tt0) REVERT: Y 116 ASP cc_start: 0.8035 (m-30) cc_final: 0.7713 (m-30) REVERT: Z 3 MET cc_start: 0.8509 (tpp) cc_final: 0.8195 (ttm) REVERT: Z 16 ASP cc_start: 0.8056 (t0) cc_final: 0.7849 (t0) REVERT: Z 48 SER cc_start: 0.8260 (p) cc_final: 0.8027 (t) REVERT: Z 56 ASP cc_start: 0.7893 (OUTLIER) cc_final: 0.7262 (m-30) REVERT: Z 101 GLU cc_start: 0.8113 (OUTLIER) cc_final: 0.7571 (tt0) REVERT: Z 116 ASP cc_start: 0.7962 (m-30) cc_final: 0.7668 (m-30) REVERT: a 77 ARG cc_start: 0.7945 (OUTLIER) cc_final: 0.7255 (ttm110) REVERT: a 93 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7411 (ttt180) REVERT: b 31 GLU cc_start: 0.4945 (mm-30) cc_final: 0.4636 (mm-30) REVERT: b 45 GLN cc_start: 0.6076 (mt0) cc_final: 0.5683 (mt0) REVERT: b 52 LEU cc_start: 0.7950 (tp) cc_final: 0.7512 (mt) REVERT: b 59 ARG cc_start: 0.6920 (tpp80) cc_final: 0.6374 (tpp-160) REVERT: c 77 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.7587 (mtm110) REVERT: c 123 LEU cc_start: 0.7786 (mt) cc_final: 0.7522 (mt) REVERT: d 52 LEU cc_start: 0.8302 (tp) cc_final: 0.8087 (tp) REVERT: e 16 GLU cc_start: 0.6936 (pm20) cc_final: 0.5936 (tt0) REVERT: f 11 LYS cc_start: 0.8106 (mttt) cc_final: 0.7583 (mtmm) REVERT: f 62 TYR cc_start: 0.6252 (OUTLIER) cc_final: 0.4942 (t80) REVERT: g 16 GLU cc_start: 0.7074 (pm20) cc_final: 0.6369 (tt0) REVERT: g 117 PHE cc_start: 0.8028 (t80) cc_final: 0.7730 (t80) REVERT: h 83 LYS cc_start: 0.8510 (ttmt) cc_final: 0.8144 (tttp) REVERT: h 94 THR cc_start: 0.7474 (m) cc_final: 0.7097 (p) REVERT: i 50 LEU cc_start: 0.7261 (OUTLIER) cc_final: 0.6962 (mp) REVERT: i 65 ARG cc_start: 0.4057 (OUTLIER) cc_final: 0.3372 (ttp-110) REVERT: i 77 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7522 (mtm180) REVERT: i 118 LEU cc_start: 0.8297 (mp) cc_final: 0.8035 (mt) REVERT: j 11 LYS cc_start: 0.8257 (mttt) cc_final: 0.7532 (mppt) REVERT: j 94 THR cc_start: 0.7503 (m) cc_final: 0.7157 (p) REVERT: k 52 LEU cc_start: 0.8106 (tt) cc_final: 0.7723 (tt) REVERT: l 11 LYS cc_start: 0.8135 (mttt) cc_final: 0.7540 (mtmm) REVERT: l 52 LEU cc_start: 0.8333 (tp) cc_final: 0.7915 (mt) REVERT: l 83 LYS cc_start: 0.8408 (ttmt) cc_final: 0.8143 (tttp) REVERT: m 25 ASP cc_start: 0.7029 (OUTLIER) cc_final: 0.6749 (p0) REVERT: m 101 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7385 (tt0) REVERT: n 3 MET cc_start: 0.8496 (tpp) cc_final: 0.8212 (ttm) REVERT: n 101 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7554 (tt0) REVERT: o 16 ASP cc_start: 0.8059 (t0) cc_final: 0.7854 (t0) REVERT: o 53 GLN cc_start: 0.8276 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: o 101 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7510 (tt0) REVERT: o 116 ASP cc_start: 0.7965 (m-30) cc_final: 0.7646 (m-30) REVERT: p 3 MET cc_start: 0.8467 (tpp) cc_final: 0.8057 (ttm) REVERT: p 25 ASP cc_start: 0.6997 (OUTLIER) cc_final: 0.6697 (p0) REVERT: p 48 SER cc_start: 0.8464 (p) cc_final: 0.8182 (t) REVERT: p 53 GLN cc_start: 0.8391 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: p 101 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7400 (tt0) REVERT: p 116 ASP cc_start: 0.8049 (m-30) cc_final: 0.7790 (m-30) REVERT: p 129 ILE cc_start: 0.8180 (mt) cc_final: 0.7941 (mm) REVERT: q 18 ARG cc_start: 0.8044 (mtm-85) cc_final: 0.7597 (mtp180) REVERT: q 101 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: q 141 LEU cc_start: 0.8626 (mt) cc_final: 0.8398 (mp) REVERT: r 18 ARG cc_start: 0.8133 (mtm-85) cc_final: 0.7647 (mtp85) REVERT: r 101 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7473 (tt0) REVERT: s 101 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7630 (tm-30) REVERT: t 24 MET cc_start: 0.8037 (ttm) cc_final: 0.7627 (tpp) REVERT: t 101 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7557 (tt0) REVERT: u 18 ARG cc_start: 0.8194 (mtm-85) cc_final: 0.7706 (mtp180) REVERT: u 101 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7423 (tt0) REVERT: v 18 ARG cc_start: 0.7986 (mtm-85) cc_final: 0.7667 (mtp85) REVERT: v 24 MET cc_start: 0.8152 (ttm) cc_final: 0.7905 (tpp) REVERT: w 78 LYS cc_start: 0.8492 (tppt) cc_final: 0.8269 (mmtt) REVERT: x 1 MET cc_start: 0.3765 (mtp) cc_final: 0.3376 (mtp) REVERT: z 78 LYS cc_start: 0.8447 (tppt) cc_final: 0.8195 (mmtt) outliers start: 568 outliers final: 500 residues processed: 1750 average time/residue: 0.6922 time to fit residues: 2110.4401 Evaluate side-chains 1868 residues out of total 8322 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 546 poor density : 1322 time to evaluate : 6.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 8 MET Chi-restraints excluded: chain 1 residue 20 VAL Chi-restraints excluded: chain 1 residue 27 ASP Chi-restraints excluded: chain 1 residue 28 ASP Chi-restraints excluded: chain 1 residue 31 THR Chi-restraints excluded: chain 1 residue 63 ILE Chi-restraints excluded: chain 1 residue 88 VAL Chi-restraints excluded: chain 1 residue 93 ASP Chi-restraints excluded: chain 1 residue 137 THR Chi-restraints excluded: chain 2 residue 8 MET Chi-restraints excluded: chain 2 residue 31 THR Chi-restraints excluded: chain 2 residue 37 ASP Chi-restraints excluded: chain 2 residue 88 VAL Chi-restraints excluded: chain 2 residue 93 ASP Chi-restraints excluded: chain 2 residue 95 ILE Chi-restraints excluded: chain 2 residue 100 ASN Chi-restraints excluded: chain 2 residue 133 GLU Chi-restraints excluded: chain 2 residue 137 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 83 LEU Chi-restraints excluded: chain B residue 39 THR Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 76 GLU Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 73 GLU Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 65 THR Chi-restraints excluded: chain D residue 76 GLU Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain E residue 16 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 76 GLU Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 61 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 72 VAL Chi-restraints excluded: chain G residue 81 ASP Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 103 VAL Chi-restraints excluded: chain G residue 113 ILE Chi-restraints excluded: chain G residue 127 THR Chi-restraints excluded: chain G residue 130 THR Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 25 VAL Chi-restraints excluded: chain H residue 61 THR Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 72 VAL Chi-restraints excluded: chain H residue 102 LEU Chi-restraints excluded: chain H residue 103 VAL Chi-restraints excluded: chain H residue 113 ILE Chi-restraints excluded: chain H residue 130 THR Chi-restraints excluded: chain H residue 136 THR Chi-restraints excluded: chain I residue 1 MET Chi-restraints excluded: chain I residue 8 THR Chi-restraints excluded: chain I residue 25 VAL Chi-restraints excluded: chain I residue 61 THR Chi-restraints excluded: chain I residue 64 VAL Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 102 LEU Chi-restraints excluded: chain I residue 103 VAL Chi-restraints excluded: chain I residue 113 ILE Chi-restraints excluded: chain I residue 130 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain J residue 1 MET Chi-restraints excluded: chain J residue 61 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 81 ASP Chi-restraints excluded: chain J residue 103 VAL Chi-restraints excluded: chain J residue 113 ILE Chi-restraints excluded: chain J residue 130 THR Chi-restraints excluded: chain J residue 136 THR Chi-restraints excluded: chain K residue 1 MET Chi-restraints excluded: chain K residue 61 THR Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 81 ASP Chi-restraints excluded: chain K residue 103 VAL Chi-restraints excluded: chain K residue 113 ILE Chi-restraints excluded: chain K residue 130 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 142 ASP Chi-restraints excluded: chain L residue 61 THR Chi-restraints excluded: chain L residue 64 VAL Chi-restraints excluded: chain L residue 72 VAL Chi-restraints excluded: chain L residue 81 ASP Chi-restraints excluded: chain L residue 102 LEU Chi-restraints excluded: chain L residue 103 VAL Chi-restraints excluded: chain L residue 113 ILE Chi-restraints excluded: chain L residue 127 THR Chi-restraints excluded: chain L residue 130 THR Chi-restraints excluded: chain L residue 136 THR Chi-restraints excluded: chain L residue 142 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 17 THR Chi-restraints excluded: chain M residue 33 THR Chi-restraints excluded: chain M residue 104 ILE Chi-restraints excluded: chain M residue 122 LEU Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 139 VAL Chi-restraints excluded: chain M residue 149 ASP Chi-restraints excluded: chain M residue 161 THR Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 171 THR Chi-restraints excluded: chain M residue 208 THR Chi-restraints excluded: chain M residue 226 VAL Chi-restraints excluded: chain M residue 227 VAL Chi-restraints excluded: chain M residue 235 GLU Chi-restraints excluded: chain M residue 296 ASP Chi-restraints excluded: chain M residue 310 SER Chi-restraints excluded: chain N residue 10 THR Chi-restraints excluded: chain N residue 17 THR Chi-restraints excluded: chain N residue 33 THR Chi-restraints excluded: chain N residue 123 ASP Chi-restraints excluded: chain N residue 126 LEU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 139 VAL Chi-restraints excluded: chain N residue 147 MET Chi-restraints excluded: chain N residue 149 ASP Chi-restraints excluded: chain N residue 171 THR Chi-restraints excluded: chain N residue 208 THR Chi-restraints excluded: chain N residue 249 THR Chi-restraints excluded: chain N residue 251 ILE Chi-restraints excluded: chain N residue 259 LEU Chi-restraints excluded: chain N residue 296 ASP Chi-restraints excluded: chain O residue 10 THR Chi-restraints excluded: chain O residue 17 THR Chi-restraints excluded: chain O residue 23 ARG Chi-restraints excluded: chain O residue 24 ARG Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 171 THR Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 208 THR Chi-restraints excluded: chain O residue 226 VAL Chi-restraints excluded: chain O residue 257 GLU Chi-restraints excluded: chain O residue 301 THR Chi-restraints excluded: chain P residue 10 THR Chi-restraints excluded: chain P residue 23 ARG Chi-restraints excluded: chain P residue 33 THR Chi-restraints excluded: chain P residue 37 VAL Chi-restraints excluded: chain P residue 55 GLU Chi-restraints excluded: chain P residue 126 LEU Chi-restraints excluded: chain P residue 128 ASP Chi-restraints excluded: chain P residue 139 VAL Chi-restraints excluded: chain P residue 149 ASP Chi-restraints excluded: chain P residue 161 THR Chi-restraints excluded: chain P residue 163 VAL Chi-restraints excluded: chain P residue 171 THR Chi-restraints excluded: chain P residue 208 THR Chi-restraints excluded: chain P residue 226 VAL Chi-restraints excluded: chain P residue 257 GLU Chi-restraints excluded: chain Q residue 10 THR Chi-restraints excluded: chain Q residue 33 THR Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 126 LEU Chi-restraints excluded: chain Q residue 128 ASP Chi-restraints excluded: chain Q residue 139 VAL Chi-restraints excluded: chain Q residue 149 ASP Chi-restraints excluded: chain Q residue 161 THR Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 164 ILE Chi-restraints excluded: chain Q residue 171 THR Chi-restraints excluded: chain Q residue 191 MET Chi-restraints excluded: chain Q residue 226 VAL Chi-restraints excluded: chain Q residue 235 GLU Chi-restraints excluded: chain Q residue 251 ILE Chi-restraints excluded: chain Q residue 256 GLN Chi-restraints excluded: chain Q residue 259 LEU Chi-restraints excluded: chain Q residue 272 ASP Chi-restraints excluded: chain Q residue 273 GLU Chi-restraints excluded: chain Q residue 296 ASP Chi-restraints excluded: chain Q residue 381 THR Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 17 THR Chi-restraints excluded: chain R residue 33 THR Chi-restraints excluded: chain R residue 122 LEU Chi-restraints excluded: chain R residue 126 LEU Chi-restraints excluded: chain R residue 139 VAL Chi-restraints excluded: chain R residue 145 ILE Chi-restraints excluded: chain R residue 149 ASP Chi-restraints excluded: chain R residue 161 THR Chi-restraints excluded: chain R residue 163 VAL Chi-restraints excluded: chain R residue 164 ILE Chi-restraints excluded: chain R residue 171 THR Chi-restraints excluded: chain R residue 208 THR Chi-restraints excluded: chain R residue 226 VAL Chi-restraints excluded: chain R residue 227 VAL Chi-restraints excluded: chain R residue 235 GLU Chi-restraints excluded: chain R residue 249 THR Chi-restraints excluded: chain R residue 251 ILE Chi-restraints excluded: chain R residue 259 LEU Chi-restraints excluded: chain R residue 296 ASP Chi-restraints excluded: chain R residue 381 THR Chi-restraints excluded: chain S residue 10 THR Chi-restraints excluded: chain S residue 17 THR Chi-restraints excluded: chain S residue 33 THR Chi-restraints excluded: chain S residue 81 ILE Chi-restraints excluded: chain S residue 85 VAL Chi-restraints excluded: chain S residue 90 THR Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 161 THR Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 169 LYS Chi-restraints excluded: chain S residue 197 THR Chi-restraints excluded: chain S residue 201 ASP Chi-restraints excluded: chain S residue 220 ILE Chi-restraints excluded: chain S residue 226 VAL Chi-restraints excluded: chain S residue 230 ILE Chi-restraints excluded: chain S residue 234 VAL Chi-restraints excluded: chain S residue 251 ILE Chi-restraints excluded: chain S residue 260 VAL Chi-restraints excluded: chain S residue 266 THR Chi-restraints excluded: chain S residue 342 ILE Chi-restraints excluded: chain S residue 369 TYR Chi-restraints excluded: chain T residue 33 THR Chi-restraints excluded: chain T residue 64 THR Chi-restraints excluded: chain T residue 90 THR Chi-restraints excluded: chain T residue 120 ILE Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 197 THR Chi-restraints excluded: chain T residue 198 ARG Chi-restraints excluded: chain T residue 201 ASP Chi-restraints excluded: chain T residue 226 VAL Chi-restraints excluded: chain T residue 230 ILE Chi-restraints excluded: chain T residue 234 VAL Chi-restraints excluded: chain T residue 251 ILE Chi-restraints excluded: chain T residue 260 VAL Chi-restraints excluded: chain T residue 266 THR Chi-restraints excluded: chain T residue 365 VAL Chi-restraints excluded: chain U residue 33 THR Chi-restraints excluded: chain U residue 85 VAL Chi-restraints excluded: chain U residue 90 THR Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 197 THR Chi-restraints excluded: chain U residue 220 ILE Chi-restraints excluded: chain U residue 226 VAL Chi-restraints excluded: chain U residue 230 ILE Chi-restraints excluded: chain U residue 234 VAL Chi-restraints excluded: chain U residue 251 ILE Chi-restraints excluded: chain U residue 266 THR Chi-restraints excluded: chain U residue 342 ILE Chi-restraints excluded: chain V residue 33 THR Chi-restraints excluded: chain V residue 81 ILE Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 197 THR Chi-restraints excluded: chain V residue 201 ASP Chi-restraints excluded: chain V residue 221 ASP Chi-restraints excluded: chain V residue 234 VAL Chi-restraints excluded: chain V residue 251 ILE Chi-restraints excluded: chain V residue 260 VAL Chi-restraints excluded: chain V residue 266 THR Chi-restraints excluded: chain V residue 365 VAL Chi-restraints excluded: chain W residue 10 THR Chi-restraints excluded: chain W residue 33 THR Chi-restraints excluded: chain W residue 81 ILE Chi-restraints excluded: chain W residue 85 VAL Chi-restraints excluded: chain W residue 90 THR Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 137 GLU Chi-restraints excluded: chain W residue 139 VAL Chi-restraints excluded: chain W residue 163 VAL Chi-restraints excluded: chain W residue 197 THR Chi-restraints excluded: chain W residue 201 ASP Chi-restraints excluded: chain W residue 220 ILE Chi-restraints excluded: chain W residue 226 VAL Chi-restraints excluded: chain W residue 234 VAL Chi-restraints excluded: chain W residue 260 VAL Chi-restraints excluded: chain W residue 266 THR Chi-restraints excluded: chain W residue 295 ASN Chi-restraints excluded: chain W residue 333 THR Chi-restraints excluded: chain W residue 364 GLN Chi-restraints excluded: chain W residue 365 VAL Chi-restraints excluded: chain X residue 10 THR Chi-restraints excluded: chain X residue 17 THR Chi-restraints excluded: chain X residue 33 THR Chi-restraints excluded: chain X residue 81 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 139 VAL Chi-restraints excluded: chain X residue 163 VAL Chi-restraints excluded: chain X residue 195 MET Chi-restraints excluded: chain X residue 197 THR Chi-restraints excluded: chain X residue 201 ASP Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 234 VAL Chi-restraints excluded: chain X residue 251 ILE Chi-restraints excluded: chain X residue 260 VAL Chi-restraints excluded: chain X residue 266 THR Chi-restraints excluded: chain X residue 342 ILE Chi-restraints excluded: chain X residue 364 GLN Chi-restraints excluded: chain Y residue 21 ILE Chi-restraints excluded: chain Y residue 31 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 33 SER Chi-restraints excluded: chain Y residue 37 ASP Chi-restraints excluded: chain Y residue 60 THR Chi-restraints excluded: chain Y residue 88 VAL Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 101 GLU Chi-restraints excluded: chain Y residue 115 ASP Chi-restraints excluded: chain Y residue 123 VAL Chi-restraints excluded: chain Y residue 133 GLU Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 32 THR Chi-restraints excluded: chain Z residue 37 ASP Chi-restraints excluded: chain Z residue 56 ASP Chi-restraints excluded: chain Z residue 60 THR Chi-restraints excluded: chain Z residue 101 GLU Chi-restraints excluded: chain Z residue 115 ASP Chi-restraints excluded: chain Z residue 123 VAL Chi-restraints excluded: chain a residue 44 ASP Chi-restraints excluded: chain a residue 62 TYR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 77 ARG Chi-restraints excluded: chain a residue 81 SER Chi-restraints excluded: chain a residue 88 SER Chi-restraints excluded: chain a residue 89 THR Chi-restraints excluded: chain a residue 93 ARG Chi-restraints excluded: chain b residue 4 ILE Chi-restraints excluded: chain b residue 9 ASP Chi-restraints excluded: chain b residue 18 THR Chi-restraints excluded: chain b residue 28 ILE Chi-restraints excluded: chain b residue 62 TYR Chi-restraints excluded: chain b residue 80 LEU Chi-restraints excluded: chain b residue 88 SER Chi-restraints excluded: chain c residue 44 ASP Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 77 ARG Chi-restraints excluded: chain c residue 79 ILE Chi-restraints excluded: chain c residue 80 LEU Chi-restraints excluded: chain c residue 81 SER Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 89 THR Chi-restraints excluded: chain d residue 4 ILE Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 37 ASP Chi-restraints excluded: chain d residue 62 TYR Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 88 SER Chi-restraints excluded: chain e residue 44 ASP Chi-restraints excluded: chain e residue 62 TYR Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 79 ILE Chi-restraints excluded: chain e residue 81 SER Chi-restraints excluded: chain e residue 88 SER Chi-restraints excluded: chain e residue 89 THR Chi-restraints excluded: chain e residue 128 VAL Chi-restraints excluded: chain f residue 4 ILE Chi-restraints excluded: chain f residue 9 ASP Chi-restraints excluded: chain f residue 29 ILE Chi-restraints excluded: chain f residue 36 VAL Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain f residue 80 LEU Chi-restraints excluded: chain f residue 88 SER Chi-restraints excluded: chain f residue 109 SER Chi-restraints excluded: chain g residue 17 PHE Chi-restraints excluded: chain g residue 44 ASP Chi-restraints excluded: chain g residue 50 LEU Chi-restraints excluded: chain g residue 62 TYR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 88 SER Chi-restraints excluded: chain g residue 89 THR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 9 ASP Chi-restraints excluded: chain h residue 29 ILE Chi-restraints excluded: chain h residue 62 TYR Chi-restraints excluded: chain h residue 80 LEU Chi-restraints excluded: chain h residue 88 SER Chi-restraints excluded: chain i residue 44 ASP Chi-restraints excluded: chain i residue 49 VAL Chi-restraints excluded: chain i residue 50 LEU Chi-restraints excluded: chain i residue 62 TYR Chi-restraints excluded: chain i residue 65 ARG Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 77 ARG Chi-restraints excluded: chain i residue 81 SER Chi-restraints excluded: chain i residue 88 SER Chi-restraints excluded: chain i residue 89 THR Chi-restraints excluded: chain i residue 128 VAL Chi-restraints excluded: chain j residue 4 ILE Chi-restraints excluded: chain j residue 37 ASP Chi-restraints excluded: chain j residue 62 TYR Chi-restraints excluded: chain j residue 80 LEU Chi-restraints excluded: chain j residue 88 SER Chi-restraints excluded: chain k residue 44 ASP Chi-restraints excluded: chain k residue 50 LEU Chi-restraints excluded: chain k residue 62 TYR Chi-restraints excluded: chain k residue 79 ILE Chi-restraints excluded: chain k residue 88 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain l residue 4 ILE Chi-restraints excluded: chain l residue 9 ASP Chi-restraints excluded: chain l residue 12 THR Chi-restraints excluded: chain l residue 33 ASN Chi-restraints excluded: chain l residue 62 TYR Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 87 VAL Chi-restraints excluded: chain l residue 88 SER Chi-restraints excluded: chain l residue 109 SER Chi-restraints excluded: chain m residue 25 ASP Chi-restraints excluded: chain m residue 31 THR Chi-restraints excluded: chain m residue 32 THR Chi-restraints excluded: chain m residue 33 SER Chi-restraints excluded: chain m residue 37 ASP Chi-restraints excluded: chain m residue 60 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 97 SER Chi-restraints excluded: chain m residue 101 GLU Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 123 VAL Chi-restraints excluded: chain m residue 126 GLU Chi-restraints excluded: chain n residue 31 THR Chi-restraints excluded: chain n residue 32 THR Chi-restraints excluded: chain n residue 33 SER Chi-restraints excluded: chain n residue 60 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 97 SER Chi-restraints excluded: chain n residue 101 GLU Chi-restraints excluded: chain n residue 115 ASP Chi-restraints excluded: chain n residue 123 VAL Chi-restraints excluded: chain n residue 133 GLU Chi-restraints excluded: chain o residue 31 THR Chi-restraints excluded: chain o residue 32 THR Chi-restraints excluded: chain o residue 37 ASP Chi-restraints excluded: chain o residue 53 GLN Chi-restraints excluded: chain o residue 60 THR Chi-restraints excluded: chain o residue 101 GLU Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 123 VAL Chi-restraints excluded: chain p residue 25 ASP Chi-restraints excluded: chain p residue 31 THR Chi-restraints excluded: chain p residue 32 THR Chi-restraints excluded: chain p residue 33 SER Chi-restraints excluded: chain p residue 37 ASP Chi-restraints excluded: chain p residue 53 GLN Chi-restraints excluded: chain p residue 60 THR Chi-restraints excluded: chain p residue 88 VAL Chi-restraints excluded: chain p residue 97 SER Chi-restraints excluded: chain p residue 101 GLU Chi-restraints excluded: chain p residue 115 ASP Chi-restraints excluded: chain p residue 123 VAL Chi-restraints excluded: chain p residue 133 GLU Chi-restraints excluded: chain q residue 21 ILE Chi-restraints excluded: chain q residue 31 THR Chi-restraints excluded: chain q residue 40 THR Chi-restraints excluded: chain q residue 63 ILE Chi-restraints excluded: chain q residue 71 THR Chi-restraints excluded: chain q residue 93 ASP Chi-restraints excluded: chain q residue 101 GLU Chi-restraints excluded: chain q residue 123 VAL Chi-restraints excluded: chain q residue 137 THR Chi-restraints excluded: chain r residue 21 ILE Chi-restraints excluded: chain r residue 31 THR Chi-restraints excluded: chain r residue 63 ILE Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 93 ASP Chi-restraints excluded: chain r residue 101 GLU Chi-restraints excluded: chain r residue 117 SER Chi-restraints excluded: chain r residue 123 VAL Chi-restraints excluded: chain s residue 21 ILE Chi-restraints excluded: chain s residue 31 THR Chi-restraints excluded: chain s residue 63 ILE Chi-restraints excluded: chain s residue 93 ASP Chi-restraints excluded: chain s residue 97 SER Chi-restraints excluded: chain s residue 101 GLU Chi-restraints excluded: chain s residue 117 SER Chi-restraints excluded: chain s residue 123 VAL Chi-restraints excluded: chain s residue 137 THR Chi-restraints excluded: chain t residue 21 ILE Chi-restraints excluded: chain t residue 31 THR Chi-restraints excluded: chain t residue 40 THR Chi-restraints excluded: chain t residue 52 SER Chi-restraints excluded: chain t residue 63 ILE Chi-restraints excluded: chain t residue 71 THR Chi-restraints excluded: chain t residue 93 ASP Chi-restraints excluded: chain t residue 101 GLU Chi-restraints excluded: chain t residue 117 SER Chi-restraints excluded: chain t residue 123 VAL Chi-restraints excluded: chain t residue 137 THR Chi-restraints excluded: chain u residue 21 ILE Chi-restraints excluded: chain u residue 31 THR Chi-restraints excluded: chain u residue 52 SER Chi-restraints excluded: chain u residue 63 ILE Chi-restraints excluded: chain u residue 71 THR Chi-restraints excluded: chain u residue 93 ASP Chi-restraints excluded: chain u residue 101 GLU Chi-restraints excluded: chain u residue 117 SER Chi-restraints excluded: chain u residue 123 VAL Chi-restraints excluded: chain u residue 137 THR Chi-restraints excluded: chain v residue 1 MET Chi-restraints excluded: chain v residue 21 ILE Chi-restraints excluded: chain v residue 31 THR Chi-restraints excluded: chain v residue 40 THR Chi-restraints excluded: chain v residue 52 SER Chi-restraints excluded: chain v residue 63 ILE Chi-restraints excluded: chain v residue 93 ASP Chi-restraints excluded: chain v residue 117 SER Chi-restraints excluded: chain v residue 123 VAL Chi-restraints excluded: chain w residue 28 ASP Chi-restraints excluded: chain w residue 31 THR Chi-restraints excluded: chain w residue 32 THR Chi-restraints excluded: chain w residue 37 ASP Chi-restraints excluded: chain w residue 63 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 93 ASP Chi-restraints excluded: chain w residue 95 ILE Chi-restraints excluded: chain w residue 112 LYS Chi-restraints excluded: chain w residue 133 GLU Chi-restraints excluded: chain w residue 137 THR Chi-restraints excluded: chain w residue 138 ILE Chi-restraints excluded: chain x residue 8 MET Chi-restraints excluded: chain x residue 27 ASP Chi-restraints excluded: chain x residue 28 ASP Chi-restraints excluded: chain x residue 31 THR Chi-restraints excluded: chain x residue 63 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 93 ASP Chi-restraints excluded: chain x residue 133 GLU Chi-restraints excluded: chain x residue 137 THR Chi-restraints excluded: chain y residue 8 MET Chi-restraints excluded: chain y residue 31 THR Chi-restraints excluded: chain y residue 37 ASP Chi-restraints excluded: chain y residue 63 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 93 ASP Chi-restraints excluded: chain y residue 133 GLU Chi-restraints excluded: chain y residue 137 THR Chi-restraints excluded: chain z residue 20 VAL Chi-restraints excluded: chain z residue 28 ASP Chi-restraints excluded: chain z residue 31 THR Chi-restraints excluded: chain z residue 37 ASP Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 93 ASP Chi-restraints excluded: chain z residue 123 VAL Chi-restraints excluded: chain z residue 133 GLU Chi-restraints excluded: chain z residue 137 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1020 random chunks: chunk 642 optimal weight: 8.9990 chunk 861 optimal weight: 0.8980 chunk 247 optimal weight: 0.8980 chunk 746 optimal weight: 0.0370 chunk 119 optimal weight: 10.0000 chunk 224 optimal weight: 20.0000 chunk 810 optimal weight: 10.0000 chunk 339 optimal weight: 0.0040 chunk 832 optimal weight: 5.9990 chunk 102 optimal weight: 0.9990 chunk 149 optimal weight: 10.0000 overall best weight: 0.5672 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** M 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 239 GLN O 168 HIS O 239 GLN O 379 ASN P 76 GLN P 239 GLN ** P 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 142 GLN ** Q 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 204 ASN ** T 236 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 168 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 100 ASN v 100 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.154038 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3461 r_free = 0.3461 target = 0.128458 restraints weight = 128782.067| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.128387 restraints weight = 126186.322| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3467 r_free = 0.3467 target = 0.129384 restraints weight = 99596.820| |-----------------------------------------------------------------------------| r_work (final): 0.3463 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.5061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 80310 Z= 0.141 Angle : 0.597 15.563 109356 Z= 0.297 Chirality : 0.044 0.218 12528 Planarity : 0.004 0.073 14310 Dihedral : 6.905 59.920 11414 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 10.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.44 % Favored : 93.56 % Rotamer: Outliers : 4.54 % Allowed : 25.29 % Favored : 70.16 % 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: -1.89 (0.08), residues: 10188 helix: 0.29 (0.12), residues: 2148 sheet: 0.06 (0.13), residues: 1842 loop : -2.40 (0.07), residues: 6198 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 36 HIS 0.007 0.001 HIS j 55 PHE 0.046 0.002 PHE y 90 TYR 0.040 0.001 TYR O 87 ARG 0.006 0.000 ARG U 368 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 29341.72 seconds wall clock time: 508 minutes 44.26 seconds (30524.26 seconds total)