Starting phenix.real_space_refine on Thu Feb 15 17:00:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8b0y_15798/02_2024/8b0y_15798.pdb" } resolution = 2.79 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= 0.006 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 660 5.16 5 C 72120 2.51 5 N 21180 2.21 5 O 23220 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "F GLU 87": "OE1" <-> "OE2" Residue "C GLU 22": "OE1" <-> "OE2" Residue "D GLU 87": "OE1" <-> "OE2" Residue "E GLU 22": "OE1" <-> "OE2" Residue "H GLU 87": "OE1" <-> "OE2" Residue "I GLU 22": "OE1" <-> "OE2" Residue "K GLU 87": "OE1" <-> "OE2" Residue "L GLU 22": "OE1" <-> "OE2" Residue "N GLU 87": "OE1" <-> "OE2" Residue "O GLU 22": "OE1" <-> "OE2" Residue "Q GLU 87": "OE1" <-> "OE2" Residue "R GLU 22": "OE1" <-> "OE2" Residue "T GLU 87": "OE1" <-> "OE2" Residue "U GLU 22": "OE1" <-> "OE2" Residue "W GLU 87": "OE1" <-> "OE2" Residue "X GLU 22": "OE1" <-> "OE2" Residue "Z GLU 87": "OE1" <-> "OE2" Residue "0 GLU 22": "OE1" <-> "OE2" Residue "2 GLU 87": "OE1" <-> "OE2" Residue "3 GLU 22": "OE1" <-> "OE2" Residue "5 GLU 87": "OE1" <-> "OE2" Residue "6 GLU 22": "OE1" <-> "OE2" Residue "8 GLU 87": "OE1" <-> "OE2" Residue "9 GLU 22": "OE1" <-> "OE2" Residue "b GLU 87": "OE1" <-> "OE2" Residue "c GLU 22": "OE1" <-> "OE2" Residue "e GLU 87": "OE1" <-> "OE2" Residue "f GLU 22": "OE1" <-> "OE2" Residue "h GLU 87": "OE1" <-> "OE2" Residue "i GLU 22": "OE1" <-> "OE2" Residue "k GLU 87": "OE1" <-> "OE2" Residue "l GLU 22": "OE1" <-> "OE2" Residue "n GLU 87": "OE1" <-> "OE2" Residue "o GLU 22": "OE1" <-> "OE2" Residue "q GLU 87": "OE1" <-> "OE2" Residue "r GLU 22": "OE1" <-> "OE2" Residue "t GLU 87": "OE1" <-> "OE2" Residue "u GLU 22": "OE1" <-> "OE2" Residue "w GLU 87": "OE1" <-> "OE2" Residue "x GLU 22": "OE1" <-> "OE2" Residue "z GLU 87": "OE1" <-> "OE2" Residue "AA GLU 22": "OE1" <-> "OE2" Residue "AC GLU 87": "OE1" <-> "OE2" Residue "AD GLU 22": "OE1" <-> "OE2" Residue "AF GLU 87": "OE1" <-> "OE2" Residue "AG GLU 22": "OE1" <-> "OE2" Residue "AI GLU 87": "OE1" <-> "OE2" Residue "AJ GLU 22": "OE1" <-> "OE2" Residue "AL GLU 87": "OE1" <-> "OE2" Residue "AM GLU 22": "OE1" <-> "OE2" Residue "AO GLU 87": "OE1" <-> "OE2" Residue "AP GLU 22": "OE1" <-> "OE2" Residue "AR GLU 87": "OE1" <-> "OE2" Residue "AS GLU 22": "OE1" <-> "OE2" Residue "AU GLU 87": "OE1" <-> "OE2" Residue "AV GLU 22": "OE1" <-> "OE2" Residue "AX GLU 87": "OE1" <-> "OE2" Residue "AY GLU 22": "OE1" <-> "OE2" Residue "A0 GLU 87": "OE1" <-> "OE2" Residue "A1 GLU 22": "OE1" <-> "OE2" Residue "A3 GLU 87": "OE1" <-> "OE2" Residue "A4 GLU 22": "OE1" <-> "OE2" Residue "A6 GLU 87": "OE1" <-> "OE2" Residue "A7 GLU 22": "OE1" <-> "OE2" Residue "A9 GLU 87": "OE1" <-> "OE2" Residue "BA GLU 22": "OE1" <-> "OE2" Residue "BC GLU 87": "OE1" <-> "OE2" Residue "BD GLU 22": "OE1" <-> "OE2" Residue "BF GLU 87": "OE1" <-> "OE2" Residue "BG GLU 22": "OE1" <-> "OE2" Residue "BI GLU 87": "OE1" <-> "OE2" Residue "BJ GLU 22": "OE1" <-> "OE2" Residue "BL GLU 87": "OE1" <-> "OE2" Residue "BM GLU 22": "OE1" <-> "OE2" Residue "BO GLU 87": "OE1" <-> "OE2" Residue "BP GLU 22": "OE1" <-> "OE2" Residue "BR GLU 87": "OE1" <-> "OE2" Residue "BS GLU 22": "OE1" <-> "OE2" Residue "BU GLU 87": "OE1" <-> "OE2" Residue "BV GLU 22": "OE1" <-> "OE2" Residue "BX GLU 87": "OE1" <-> "OE2" Residue "BY GLU 22": "OE1" <-> "OE2" Residue "B0 GLU 87": "OE1" <-> "OE2" Residue "B1 GLU 22": "OE1" <-> "OE2" Residue "B3 GLU 87": "OE1" <-> "OE2" Residue "B4 GLU 22": "OE1" <-> "OE2" Residue "B6 GLU 87": "OE1" <-> "OE2" Residue "B7 GLU 22": "OE1" <-> "OE2" Residue "B9 GLU 87": "OE1" <-> "OE2" Residue "CA GLU 22": "OE1" <-> "OE2" Residue "CC GLU 87": "OE1" <-> "OE2" Residue "CD GLU 22": "OE1" <-> "OE2" Residue "CF GLU 87": "OE1" <-> "OE2" Residue "CG GLU 22": "OE1" <-> "OE2" Residue "CI GLU 87": "OE1" <-> "OE2" Residue "CJ GLU 22": "OE1" <-> "OE2" Residue "CL GLU 87": "OE1" <-> "OE2" Residue "CM GLU 22": "OE1" <-> "OE2" Residue "CO GLU 87": "OE1" <-> "OE2" Residue "CP GLU 22": "OE1" <-> "OE2" Residue "CR GLU 87": "OE1" <-> "OE2" Residue "CS GLU 22": "OE1" <-> "OE2" Residue "CU GLU 87": "OE1" <-> "OE2" Residue "CV GLU 22": "OE1" <-> "OE2" Residue "CX GLU 87": "OE1" <-> "OE2" Residue "CY GLU 22": "OE1" <-> "OE2" Residue "C0 GLU 87": "OE1" <-> "OE2" Residue "C1 GLU 22": "OE1" <-> "OE2" Residue "C3 GLU 87": "OE1" <-> "OE2" Residue "C4 GLU 22": "OE1" <-> "OE2" Residue "C6 GLU 87": "OE1" <-> "OE2" Residue "C7 GLU 22": "OE1" <-> "OE2" Residue "C9 GLU 87": "OE1" <-> "OE2" Residue "DA GLU 22": "OE1" <-> "OE2" Residue "DC GLU 87": "OE1" <-> "OE2" Residue "DD GLU 22": "OE1" <-> "OE2" Residue "DF GLU 87": "OE1" <-> "OE2" Residue "DG GLU 22": "OE1" <-> "OE2" Residue "DI GLU 87": "OE1" <-> "OE2" Residue "DJ GLU 22": "OE1" <-> "OE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 117180 Number of models: 1 Model: "" Number of chains: 360 Chain: "A" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "F" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "F" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "C" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "D" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "D" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "E" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "G" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "H" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "H" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "I" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "J" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "K" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "K" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "L" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "M" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "N" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "N" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "O" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "P" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "Q" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "Q" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "R" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "S" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "T" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "T" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "U" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "V" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "W" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "V" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "W" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "X" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "Y" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "Z" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "0" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "Y" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "Z" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "0" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "1" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "2" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "2" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "3" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "4" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "5" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "4" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "5" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "6" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "7" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "8" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "7" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "8" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "9" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "a" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "b" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "a" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "b" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "c" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "d" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "e" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "e" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "f" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "g" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "h" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "g" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "h" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "i" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "j" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "k" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "j" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "k" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "l" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "m" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "n" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "m" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "n" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "o" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "p" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "q" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "r" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "q" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "r" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "s" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "t" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "s" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "t" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "u" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "v" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "w" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "w" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "x" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "y" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "z" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "y" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "z" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AA" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AB" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AC" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AB" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AC" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AE" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AG" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AE" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AF" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AG" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AH" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AH" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AI" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AJ" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AK" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AL" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AM" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AN" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AO" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AN" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AO" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AQ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AS" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AQ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AR" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AS" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AT" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AT" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AU" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AV" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "AX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AW" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "AX" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "AY" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "AZ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A0" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "AZ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "A0" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "A1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "A2" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A4" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A2" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "A3" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "A4" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "A5" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A5" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "A6" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "A7" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "A8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "A9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "A8" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "A9" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BA" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BB" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BC" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BB" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BC" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BE" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BG" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BE" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BF" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BG" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BH" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BH" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BI" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BJ" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BK" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BL" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BM" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BN" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BO" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BN" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BO" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BQ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BS" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BQ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BR" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BS" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BT" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BT" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BU" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BV" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "BX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BW" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "BX" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "BY" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "BZ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B0" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "BZ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "B0" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "B1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B2" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B4" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B2" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "B3" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "B4" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B5" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B5" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "B6" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "B7" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "B8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "B9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "B8" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "B9" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CA" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CB" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CC" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CB" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CC" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CE" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CG" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CE" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CF" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CG" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CH" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CH" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CI" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CJ" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CK" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CL" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CM" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CK" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CL" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CM" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CN" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CO" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CP" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CN" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CO" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CP" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CQ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CR" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CS" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CQ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CR" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CS" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CT" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CU" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CV" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CT" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CU" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CV" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CW" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "CX" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CY" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CW" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "CX" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "CY" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "CZ" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C0" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C1" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "CZ" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "C0" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "C1" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "C2" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C3" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C4" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C2" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "C3" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "C4" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "C5" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C6" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C7" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C5" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "C6" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "C7" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "C8" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "C9" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DA" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "C8" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "C9" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "DA" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DB" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DC" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DD" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DB" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "DC" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "DD" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DE" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DF" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DG" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DE" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "DF" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "DG" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Chain: "DH" Number of atoms: 608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 608 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 5, 'TRANS': 75} Chain: "DI" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DJ" Number of atoms: 657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 657 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 3, 'TRANS': 89} Unresolved chain link angles: 1 Unresolved chain link dihedrals: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 1 Chain: "DH" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 9 Classifications: {'water': 9} Link IDs: {None: 8} Chain: "DI" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "DJ" Number of atoms: 10 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 10 Classifications: {'water': 10} Link IDs: {None: 9} Residues with excluded nonbonded symmetry interactions: 420 residue: pdb=" N ASN A 14 " occ=0.62 ... (6 atoms not shown) pdb=" ND2 ASN A 14 " occ=0.62 residue: pdb=" N ALA A 17 " occ=0.90 ... (3 atoms not shown) pdb=" CB ALA A 17 " occ=0.90 residue: pdb=" N ASP A 18 " occ=0.65 ... (6 atoms not shown) pdb=" OD2 ASP A 18 " occ=0.65 residue: pdb=" N MET A 19 " occ=0.79 ... (6 atoms not shown) pdb=" CE MET A 19 " occ=0.79 residue: pdb=" N GLY A 20 " occ=0.83 ... (2 atoms not shown) pdb=" O GLY A 20 " occ=0.83 residue: pdb=" N HIS A 21 " occ=0.75 ... (8 atoms not shown) pdb=" NE2 HIS A 21 " occ=0.75 residue: pdb=" N LYS A 22 " occ=0.96 ... (7 atoms not shown) pdb=" NZ LYS A 22 " occ=0.96 residue: pdb=" N ASN B 14 " occ=0.62 ... (6 atoms not shown) pdb=" ND2 ASN B 14 " occ=0.62 residue: pdb=" N ALA B 17 " occ=0.90 ... (3 atoms not shown) pdb=" CB ALA B 17 " occ=0.90 residue: pdb=" N ASP B 18 " occ=0.65 ... (6 atoms not shown) pdb=" OD2 ASP B 18 " occ=0.65 residue: pdb=" N MET B 19 " occ=0.79 ... (6 atoms not shown) pdb=" CE MET B 19 " occ=0.79 residue: pdb=" N GLY B 20 " occ=0.83 ... (2 atoms not shown) pdb=" O GLY B 20 " occ=0.83 ... (remaining 408 not shown) Time building chain proxies: 44.49, per 1000 atoms: 0.38 Number of scatterers: 117180 At special positions: 0 Unit cell: (216.435, 216.435, 216.435, 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 660 16.00 O 23220 8.00 N 21180 7.00 C 72120 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: 32.05 Conformation dependent library (CDL) restraints added in 16.2 seconds 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28080 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 180 sheets defined 33.0% alpha, 33.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.57 Creating SS restraints... Processing helix chain 'A' and resid 16 through 20 Processing helix chain 'A' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU A 60 " --> pdb=" O SER A 56 " (cutoff:3.500A) Processing helix chain 'F' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA F 20 " --> pdb=" O GLY F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 53 through 69 Processing helix chain 'F' and resid 87 through 91 Processing helix chain 'C' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA C 20 " --> pdb=" O GLY C 16 " (cutoff:3.500A) Processing helix chain 'C' and resid 53 through 69 Processing helix chain 'C' and resid 87 through 91 Processing helix chain 'B' and resid 16 through 20 Processing helix chain 'B' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU B 60 " --> pdb=" O SER B 56 " (cutoff:3.500A) Processing helix chain 'D' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA D 20 " --> pdb=" O GLY D 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 69 Processing helix chain 'D' and resid 87 through 91 Processing helix chain 'E' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA E 20 " --> pdb=" O GLY E 16 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 69 Processing helix chain 'E' and resid 87 through 91 Processing helix chain 'G' and resid 16 through 20 Processing helix chain 'G' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU G 60 " --> pdb=" O SER G 56 " (cutoff:3.500A) Processing helix chain 'H' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA H 20 " --> pdb=" O GLY H 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 69 Processing helix chain 'H' and resid 87 through 91 Processing helix chain 'I' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA I 20 " --> pdb=" O GLY I 16 " (cutoff:3.500A) Processing helix chain 'I' and resid 53 through 69 Processing helix chain 'I' and resid 87 through 91 Processing helix chain 'J' and resid 16 through 20 Processing helix chain 'J' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLU J 60 " --> pdb=" O SER J 56 " (cutoff:3.500A) Processing helix chain 'K' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALA K 20 " --> pdb=" O GLY K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 53 through 69 Processing helix chain 'K' and resid 87 through 91 Processing helix chain 'L' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA L 20 " --> pdb=" O GLY L 16 " (cutoff:3.500A) Processing helix chain 'L' and resid 53 through 69 Processing helix chain 'L' and resid 87 through 91 Processing helix chain 'M' and resid 16 through 20 Processing helix chain 'M' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU M 60 " --> pdb=" O SER M 56 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA N 20 " --> pdb=" O GLY N 16 " (cutoff:3.500A) Processing helix chain 'N' and resid 53 through 69 Processing helix chain 'N' and resid 87 through 91 Processing helix chain 'O' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA O 20 " --> pdb=" O GLY O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 53 through 69 Processing helix chain 'O' and resid 87 through 91 Processing helix chain 'P' and resid 16 through 20 Processing helix chain 'P' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU P 60 " --> pdb=" O SER P 56 " (cutoff:3.500A) Processing helix chain 'Q' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA Q 20 " --> pdb=" O GLY Q 16 " (cutoff:3.500A) Processing helix chain 'Q' and resid 53 through 69 Processing helix chain 'Q' and resid 87 through 91 Processing helix chain 'R' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA R 20 " --> pdb=" O GLY R 16 " (cutoff:3.500A) Processing helix chain 'R' and resid 53 through 69 Processing helix chain 'R' and resid 87 through 91 Processing helix chain 'S' and resid 16 through 20 Processing helix chain 'S' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU S 60 " --> pdb=" O SER S 56 " (cutoff:3.500A) Processing helix chain 'T' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA T 20 " --> pdb=" O GLY T 16 " (cutoff:3.500A) Processing helix chain 'T' and resid 53 through 69 Processing helix chain 'T' and resid 87 through 91 Processing helix chain 'U' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA U 20 " --> pdb=" O GLY U 16 " (cutoff:3.500A) Processing helix chain 'U' and resid 53 through 69 Processing helix chain 'U' and resid 87 through 91 Processing helix chain 'V' and resid 16 through 20 Processing helix chain 'V' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU V 60 " --> pdb=" O SER V 56 " (cutoff:3.500A) Processing helix chain 'W' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA W 20 " --> pdb=" O GLY W 16 " (cutoff:3.500A) Processing helix chain 'W' and resid 53 through 69 Processing helix chain 'W' and resid 87 through 91 Processing helix chain 'X' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA X 20 " --> pdb=" O GLY X 16 " (cutoff:3.500A) Processing helix chain 'X' and resid 53 through 69 Processing helix chain 'X' and resid 87 through 91 Processing helix chain 'Y' and resid 16 through 20 Processing helix chain 'Y' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU Y 60 " --> pdb=" O SER Y 56 " (cutoff:3.500A) Processing helix chain 'Z' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA Z 20 " --> pdb=" O GLY Z 16 " (cutoff:3.500A) Processing helix chain 'Z' and resid 53 through 69 Processing helix chain 'Z' and resid 87 through 91 Processing helix chain '0' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA 0 20 " --> pdb=" O GLY 0 16 " (cutoff:3.500A) Processing helix chain '0' and resid 53 through 69 Processing helix chain '0' and resid 87 through 91 Processing helix chain '1' and resid 16 through 20 Processing helix chain '1' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU 1 60 " --> pdb=" O SER 1 56 " (cutoff:3.500A) Processing helix chain '2' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA 2 20 " --> pdb=" O GLY 2 16 " (cutoff:3.500A) Processing helix chain '2' and resid 53 through 69 Processing helix chain '2' and resid 87 through 91 Processing helix chain '3' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA 3 20 " --> pdb=" O GLY 3 16 " (cutoff:3.500A) Processing helix chain '3' and resid 53 through 69 Processing helix chain '3' and resid 87 through 91 Processing helix chain '4' and resid 16 through 20 Processing helix chain '4' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU 4 60 " --> pdb=" O SER 4 56 " (cutoff:3.500A) Processing helix chain '5' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA 5 20 " --> pdb=" O GLY 5 16 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 69 Processing helix chain '5' and resid 87 through 91 Processing helix chain '6' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA 6 20 " --> pdb=" O GLY 6 16 " (cutoff:3.500A) Processing helix chain '6' and resid 53 through 69 Processing helix chain '6' and resid 87 through 91 Processing helix chain '7' and resid 16 through 20 Processing helix chain '7' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLU 7 60 " --> pdb=" O SER 7 56 " (cutoff:3.500A) Processing helix chain '8' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALA 8 20 " --> pdb=" O GLY 8 16 " (cutoff:3.500A) Processing helix chain '8' and resid 53 through 69 Processing helix chain '8' and resid 87 through 91 Processing helix chain '9' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA 9 20 " --> pdb=" O GLY 9 16 " (cutoff:3.500A) Processing helix chain '9' and resid 53 through 69 Processing helix chain '9' and resid 87 through 91 Processing helix chain 'a' and resid 16 through 20 Processing helix chain 'a' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU a 60 " --> pdb=" O SER a 56 " (cutoff:3.500A) Processing helix chain 'b' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA b 20 " --> pdb=" O GLY b 16 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 69 Processing helix chain 'b' and resid 87 through 91 Processing helix chain 'c' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA c 20 " --> pdb=" O GLY c 16 " (cutoff:3.500A) Processing helix chain 'c' and resid 53 through 69 Processing helix chain 'c' and resid 87 through 91 Processing helix chain 'd' and resid 16 through 20 Processing helix chain 'd' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU d 60 " --> pdb=" O SER d 56 " (cutoff:3.500A) Processing helix chain 'e' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA e 20 " --> pdb=" O GLY e 16 " (cutoff:3.500A) Processing helix chain 'e' and resid 53 through 69 Processing helix chain 'e' and resid 87 through 91 Processing helix chain 'f' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA f 20 " --> pdb=" O GLY f 16 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 69 Processing helix chain 'f' and resid 87 through 91 Processing helix chain 'g' and resid 16 through 20 Processing helix chain 'g' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU g 60 " --> pdb=" O SER g 56 " (cutoff:3.500A) Processing helix chain 'h' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA h 20 " --> pdb=" O GLY h 16 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 69 Processing helix chain 'h' and resid 87 through 91 Processing helix chain 'i' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA i 20 " --> pdb=" O GLY i 16 " (cutoff:3.500A) Processing helix chain 'i' and resid 53 through 69 Processing helix chain 'i' and resid 87 through 91 Processing helix chain 'j' and resid 16 through 20 Processing helix chain 'j' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU j 60 " --> pdb=" O SER j 56 " (cutoff:3.500A) Processing helix chain 'k' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA k 20 " --> pdb=" O GLY k 16 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 69 Processing helix chain 'k' and resid 87 through 91 Processing helix chain 'l' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA l 20 " --> pdb=" O GLY l 16 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 69 Processing helix chain 'l' and resid 87 through 91 Processing helix chain 'm' and resid 16 through 20 Processing helix chain 'm' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU m 60 " --> pdb=" O SER m 56 " (cutoff:3.500A) Processing helix chain 'n' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA n 20 " --> pdb=" O GLY n 16 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 69 Processing helix chain 'n' and resid 87 through 91 Processing helix chain 'o' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA o 20 " --> pdb=" O GLY o 16 " (cutoff:3.500A) Processing helix chain 'o' and resid 53 through 69 Processing helix chain 'o' and resid 87 through 91 Processing helix chain 'p' and resid 16 through 20 Processing helix chain 'p' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU p 60 " --> pdb=" O SER p 56 " (cutoff:3.500A) Processing helix chain 'q' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA q 20 " --> pdb=" O GLY q 16 " (cutoff:3.500A) Processing helix chain 'q' and resid 53 through 69 Processing helix chain 'q' and resid 87 through 91 Processing helix chain 'r' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA r 20 " --> pdb=" O GLY r 16 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 69 Processing helix chain 'r' and resid 87 through 91 Processing helix chain 's' and resid 16 through 20 Processing helix chain 's' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLU s 60 " --> pdb=" O SER s 56 " (cutoff:3.500A) Processing helix chain 't' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALA t 20 " --> pdb=" O GLY t 16 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 69 Processing helix chain 't' and resid 87 through 91 Processing helix chain 'u' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA u 20 " --> pdb=" O GLY u 16 " (cutoff:3.500A) Processing helix chain 'u' and resid 53 through 69 Processing helix chain 'u' and resid 87 through 91 Processing helix chain 'v' and resid 16 through 20 Processing helix chain 'v' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLU v 60 " --> pdb=" O SER v 56 " (cutoff:3.500A) Processing helix chain 'w' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALA w 20 " --> pdb=" O GLY w 16 " (cutoff:3.500A) Processing helix chain 'w' and resid 53 through 69 Processing helix chain 'w' and resid 87 through 91 Processing helix chain 'x' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALA x 20 " --> pdb=" O GLY x 16 " (cutoff:3.500A) Processing helix chain 'x' and resid 53 through 69 Processing helix chain 'x' and resid 87 through 91 Processing helix chain 'y' and resid 16 through 20 Processing helix chain 'y' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLU y 60 " --> pdb=" O SER y 56 " (cutoff:3.500A) Processing helix chain 'z' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALA z 20 " --> pdb=" O GLY z 16 " (cutoff:3.500A) Processing helix chain 'z' and resid 53 through 69 Processing helix chain 'z' and resid 87 through 91 Processing helix chain 'AA' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAA 20 " --> pdb=" O GLYAA 16 " (cutoff:3.500A) Processing helix chain 'AA' and resid 53 through 69 Processing helix chain 'AA' and resid 87 through 91 Processing helix chain 'AB' and resid 16 through 20 Processing helix chain 'AB' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAB 60 " --> pdb=" O SERAB 56 " (cutoff:3.500A) Processing helix chain 'AC' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAC 20 " --> pdb=" O GLYAC 16 " (cutoff:3.500A) Processing helix chain 'AC' and resid 53 through 69 Processing helix chain 'AC' and resid 87 through 91 Processing helix chain 'AD' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAD 20 " --> pdb=" O GLYAD 16 " (cutoff:3.500A) Processing helix chain 'AD' and resid 53 through 69 Processing helix chain 'AD' and resid 87 through 91 Processing helix chain 'AE' and resid 16 through 20 Processing helix chain 'AE' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAE 60 " --> pdb=" O SERAE 56 " (cutoff:3.500A) Processing helix chain 'AF' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAF 20 " --> pdb=" O GLYAF 16 " (cutoff:3.500A) Processing helix chain 'AF' and resid 53 through 69 Processing helix chain 'AF' and resid 87 through 91 Processing helix chain 'AG' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAG 20 " --> pdb=" O GLYAG 16 " (cutoff:3.500A) Processing helix chain 'AG' and resid 53 through 69 Processing helix chain 'AG' and resid 87 through 91 Processing helix chain 'AH' and resid 16 through 20 Processing helix chain 'AH' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAH 60 " --> pdb=" O SERAH 56 " (cutoff:3.500A) Processing helix chain 'AI' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAI 20 " --> pdb=" O GLYAI 16 " (cutoff:3.500A) Processing helix chain 'AI' and resid 53 through 69 Processing helix chain 'AI' and resid 87 through 91 Processing helix chain 'AJ' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAJ 20 " --> pdb=" O GLYAJ 16 " (cutoff:3.500A) Processing helix chain 'AJ' and resid 53 through 69 Processing helix chain 'AJ' and resid 87 through 91 Processing helix chain 'AK' and resid 16 through 20 Processing helix chain 'AK' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAK 60 " --> pdb=" O SERAK 56 " (cutoff:3.500A) Processing helix chain 'AL' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAL 20 " --> pdb=" O GLYAL 16 " (cutoff:3.500A) Processing helix chain 'AL' and resid 53 through 69 Processing helix chain 'AL' and resid 87 through 91 Processing helix chain 'AM' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAM 20 " --> pdb=" O GLYAM 16 " (cutoff:3.500A) Processing helix chain 'AM' and resid 53 through 69 Processing helix chain 'AM' and resid 87 through 91 Processing helix chain 'AN' and resid 16 through 20 Processing helix chain 'AN' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUAN 60 " --> pdb=" O SERAN 56 " (cutoff:3.500A) Processing helix chain 'AO' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALAAO 20 " --> pdb=" O GLYAO 16 " (cutoff:3.500A) Processing helix chain 'AO' and resid 53 through 69 Processing helix chain 'AO' and resid 87 through 91 Processing helix chain 'AP' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAP 20 " --> pdb=" O GLYAP 16 " (cutoff:3.500A) Processing helix chain 'AP' and resid 53 through 69 Processing helix chain 'AP' and resid 87 through 91 Processing helix chain 'AQ' and resid 16 through 20 Processing helix chain 'AQ' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAQ 60 " --> pdb=" O SERAQ 56 " (cutoff:3.500A) Processing helix chain 'AR' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAR 20 " --> pdb=" O GLYAR 16 " (cutoff:3.500A) Processing helix chain 'AR' and resid 53 through 69 Processing helix chain 'AR' and resid 87 through 91 Processing helix chain 'AS' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAS 20 " --> pdb=" O GLYAS 16 " (cutoff:3.500A) Processing helix chain 'AS' and resid 53 through 69 Processing helix chain 'AS' and resid 87 through 91 Processing helix chain 'AT' and resid 16 through 20 Processing helix chain 'AT' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAT 60 " --> pdb=" O SERAT 56 " (cutoff:3.500A) Processing helix chain 'AU' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAAU 20 " --> pdb=" O GLYAU 16 " (cutoff:3.500A) Processing helix chain 'AU' and resid 53 through 69 Processing helix chain 'AU' and resid 87 through 91 Processing helix chain 'AV' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAV 20 " --> pdb=" O GLYAV 16 " (cutoff:3.500A) Processing helix chain 'AV' and resid 53 through 69 Processing helix chain 'AV' and resid 87 through 91 Processing helix chain 'AW' and resid 16 through 20 Processing helix chain 'AW' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUAW 60 " --> pdb=" O SERAW 56 " (cutoff:3.500A) Processing helix chain 'AX' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALAAX 20 " --> pdb=" O GLYAX 16 " (cutoff:3.500A) Processing helix chain 'AX' and resid 53 through 69 Processing helix chain 'AX' and resid 87 through 91 Processing helix chain 'AY' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAAY 20 " --> pdb=" O GLYAY 16 " (cutoff:3.500A) Processing helix chain 'AY' and resid 53 through 69 Processing helix chain 'AY' and resid 87 through 91 Processing helix chain 'AZ' and resid 16 through 20 Processing helix chain 'AZ' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUAZ 60 " --> pdb=" O SERAZ 56 " (cutoff:3.500A) Processing helix chain 'A0' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAA0 20 " --> pdb=" O GLYA0 16 " (cutoff:3.500A) Processing helix chain 'A0' and resid 53 through 69 Processing helix chain 'A0' and resid 87 through 91 Processing helix chain 'A1' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAA1 20 " --> pdb=" O GLYA1 16 " (cutoff:3.500A) Processing helix chain 'A1' and resid 53 through 69 Processing helix chain 'A1' and resid 87 through 91 Processing helix chain 'A2' and resid 16 through 20 Processing helix chain 'A2' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUA2 60 " --> pdb=" O SERA2 56 " (cutoff:3.500A) Processing helix chain 'A3' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAA3 20 " --> pdb=" O GLYA3 16 " (cutoff:3.500A) Processing helix chain 'A3' and resid 53 through 69 Processing helix chain 'A3' and resid 87 through 91 Processing helix chain 'A4' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAA4 20 " --> pdb=" O GLYA4 16 " (cutoff:3.500A) Processing helix chain 'A4' and resid 53 through 69 Processing helix chain 'A4' and resid 87 through 91 Processing helix chain 'A5' and resid 16 through 20 Processing helix chain 'A5' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUA5 60 " --> pdb=" O SERA5 56 " (cutoff:3.500A) Processing helix chain 'A6' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAA6 20 " --> pdb=" O GLYA6 16 " (cutoff:3.500A) Processing helix chain 'A6' and resid 53 through 69 Processing helix chain 'A6' and resid 87 through 91 Processing helix chain 'A7' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAA7 20 " --> pdb=" O GLYA7 16 " (cutoff:3.500A) Processing helix chain 'A7' and resid 53 through 69 Processing helix chain 'A7' and resid 87 through 91 Processing helix chain 'A8' and resid 16 through 20 Processing helix chain 'A8' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUA8 60 " --> pdb=" O SERA8 56 " (cutoff:3.500A) Processing helix chain 'A9' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAA9 20 " --> pdb=" O GLYA9 16 " (cutoff:3.500A) Processing helix chain 'A9' and resid 53 through 69 Processing helix chain 'A9' and resid 87 through 91 Processing helix chain 'BA' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABA 20 " --> pdb=" O GLYBA 16 " (cutoff:3.500A) Processing helix chain 'BA' and resid 53 through 69 Processing helix chain 'BA' and resid 87 through 91 Processing helix chain 'BB' and resid 16 through 20 Processing helix chain 'BB' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUBB 60 " --> pdb=" O SERBB 56 " (cutoff:3.500A) Processing helix chain 'BC' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALABC 20 " --> pdb=" O GLYBC 16 " (cutoff:3.500A) Processing helix chain 'BC' and resid 53 through 69 Processing helix chain 'BC' and resid 87 through 91 Processing helix chain 'BD' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABD 20 " --> pdb=" O GLYBD 16 " (cutoff:3.500A) Processing helix chain 'BD' and resid 53 through 69 Processing helix chain 'BD' and resid 87 through 91 Processing helix chain 'BE' and resid 16 through 20 Processing helix chain 'BE' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBE 60 " --> pdb=" O SERBE 56 " (cutoff:3.500A) Processing helix chain 'BF' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABF 20 " --> pdb=" O GLYBF 16 " (cutoff:3.500A) Processing helix chain 'BF' and resid 53 through 69 Processing helix chain 'BF' and resid 87 through 91 Processing helix chain 'BG' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABG 20 " --> pdb=" O GLYBG 16 " (cutoff:3.500A) Processing helix chain 'BG' and resid 53 through 69 Processing helix chain 'BG' and resid 87 through 91 Processing helix chain 'BH' and resid 16 through 20 Processing helix chain 'BH' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBH 60 " --> pdb=" O SERBH 56 " (cutoff:3.500A) Processing helix chain 'BI' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABI 20 " --> pdb=" O GLYBI 16 " (cutoff:3.500A) Processing helix chain 'BI' and resid 53 through 69 Processing helix chain 'BI' and resid 87 through 91 Processing helix chain 'BJ' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABJ 20 " --> pdb=" O GLYBJ 16 " (cutoff:3.500A) Processing helix chain 'BJ' and resid 53 through 69 Processing helix chain 'BJ' and resid 87 through 91 Processing helix chain 'BK' and resid 16 through 20 Processing helix chain 'BK' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBK 60 " --> pdb=" O SERBK 56 " (cutoff:3.500A) Processing helix chain 'BL' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABL 20 " --> pdb=" O GLYBL 16 " (cutoff:3.500A) Processing helix chain 'BL' and resid 53 through 69 Processing helix chain 'BL' and resid 87 through 91 Processing helix chain 'BM' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABM 20 " --> pdb=" O GLYBM 16 " (cutoff:3.500A) Processing helix chain 'BM' and resid 53 through 69 Processing helix chain 'BM' and resid 87 through 91 Processing helix chain 'BN' and resid 16 through 20 Processing helix chain 'BN' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBN 60 " --> pdb=" O SERBN 56 " (cutoff:3.500A) Processing helix chain 'BO' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABO 20 " --> pdb=" O GLYBO 16 " (cutoff:3.500A) Processing helix chain 'BO' and resid 53 through 69 Processing helix chain 'BO' and resid 87 through 91 Processing helix chain 'BP' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABP 20 " --> pdb=" O GLYBP 16 " (cutoff:3.500A) Processing helix chain 'BP' and resid 53 through 69 Processing helix chain 'BP' and resid 87 through 91 Processing helix chain 'BQ' and resid 16 through 20 Processing helix chain 'BQ' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBQ 60 " --> pdb=" O SERBQ 56 " (cutoff:3.500A) Processing helix chain 'BR' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABR 20 " --> pdb=" O GLYBR 16 " (cutoff:3.500A) Processing helix chain 'BR' and resid 53 through 69 Processing helix chain 'BR' and resid 87 through 91 Processing helix chain 'BS' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABS 20 " --> pdb=" O GLYBS 16 " (cutoff:3.500A) Processing helix chain 'BS' and resid 53 through 69 Processing helix chain 'BS' and resid 87 through 91 Processing helix chain 'BT' and resid 16 through 20 Processing helix chain 'BT' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBT 60 " --> pdb=" O SERBT 56 " (cutoff:3.500A) Processing helix chain 'BU' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABU 20 " --> pdb=" O GLYBU 16 " (cutoff:3.500A) Processing helix chain 'BU' and resid 53 through 69 Processing helix chain 'BU' and resid 87 through 91 Processing helix chain 'BV' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABV 20 " --> pdb=" O GLYBV 16 " (cutoff:3.500A) Processing helix chain 'BV' and resid 53 through 69 Processing helix chain 'BV' and resid 87 through 91 Processing helix chain 'BW' and resid 16 through 20 Processing helix chain 'BW' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUBW 60 " --> pdb=" O SERBW 56 " (cutoff:3.500A) Processing helix chain 'BX' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALABX 20 " --> pdb=" O GLYBX 16 " (cutoff:3.500A) Processing helix chain 'BX' and resid 53 through 69 Processing helix chain 'BX' and resid 87 through 91 Processing helix chain 'BY' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALABY 20 " --> pdb=" O GLYBY 16 " (cutoff:3.500A) Processing helix chain 'BY' and resid 53 through 69 Processing helix chain 'BY' and resid 87 through 91 Processing helix chain 'BZ' and resid 16 through 20 Processing helix chain 'BZ' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUBZ 60 " --> pdb=" O SERBZ 56 " (cutoff:3.500A) Processing helix chain 'B0' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALAB0 20 " --> pdb=" O GLYB0 16 " (cutoff:3.500A) Processing helix chain 'B0' and resid 53 through 69 Processing helix chain 'B0' and resid 87 through 91 Processing helix chain 'B1' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAB1 20 " --> pdb=" O GLYB1 16 " (cutoff:3.500A) Processing helix chain 'B1' and resid 53 through 69 Processing helix chain 'B1' and resid 87 through 91 Processing helix chain 'B2' and resid 16 through 20 Processing helix chain 'B2' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUB2 60 " --> pdb=" O SERB2 56 " (cutoff:3.500A) Processing helix chain 'B3' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAB3 20 " --> pdb=" O GLYB3 16 " (cutoff:3.500A) Processing helix chain 'B3' and resid 53 through 69 Processing helix chain 'B3' and resid 87 through 91 Processing helix chain 'B4' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAB4 20 " --> pdb=" O GLYB4 16 " (cutoff:3.500A) Processing helix chain 'B4' and resid 53 through 69 Processing helix chain 'B4' and resid 87 through 91 Processing helix chain 'B5' and resid 16 through 20 Processing helix chain 'B5' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUB5 60 " --> pdb=" O SERB5 56 " (cutoff:3.500A) Processing helix chain 'B6' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAB6 20 " --> pdb=" O GLYB6 16 " (cutoff:3.500A) Processing helix chain 'B6' and resid 53 through 69 Processing helix chain 'B6' and resid 87 through 91 Processing helix chain 'B7' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAB7 20 " --> pdb=" O GLYB7 16 " (cutoff:3.500A) Processing helix chain 'B7' and resid 53 through 69 Processing helix chain 'B7' and resid 87 through 91 Processing helix chain 'B8' and resid 16 through 20 Processing helix chain 'B8' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUB8 60 " --> pdb=" O SERB8 56 " (cutoff:3.500A) Processing helix chain 'B9' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAB9 20 " --> pdb=" O GLYB9 16 " (cutoff:3.500A) Processing helix chain 'B9' and resid 53 through 69 Processing helix chain 'B9' and resid 87 through 91 Processing helix chain 'CA' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACA 20 " --> pdb=" O GLYCA 16 " (cutoff:3.500A) Processing helix chain 'CA' and resid 53 through 69 Processing helix chain 'CA' and resid 87 through 91 Processing helix chain 'CB' and resid 16 through 20 Processing helix chain 'CB' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCB 60 " --> pdb=" O SERCB 56 " (cutoff:3.500A) Processing helix chain 'CC' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACC 20 " --> pdb=" O GLYCC 16 " (cutoff:3.500A) Processing helix chain 'CC' and resid 53 through 69 Processing helix chain 'CC' and resid 87 through 91 Processing helix chain 'CD' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACD 20 " --> pdb=" O GLYCD 16 " (cutoff:3.500A) Processing helix chain 'CD' and resid 53 through 69 Processing helix chain 'CD' and resid 87 through 91 Processing helix chain 'CE' and resid 16 through 20 Processing helix chain 'CE' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCE 60 " --> pdb=" O SERCE 56 " (cutoff:3.500A) Processing helix chain 'CF' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACF 20 " --> pdb=" O GLYCF 16 " (cutoff:3.500A) Processing helix chain 'CF' and resid 53 through 69 Processing helix chain 'CF' and resid 87 through 91 Processing helix chain 'CG' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACG 20 " --> pdb=" O GLYCG 16 " (cutoff:3.500A) Processing helix chain 'CG' and resid 53 through 69 Processing helix chain 'CG' and resid 87 through 91 Processing helix chain 'CH' and resid 16 through 20 Processing helix chain 'CH' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCH 60 " --> pdb=" O SERCH 56 " (cutoff:3.500A) Processing helix chain 'CI' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACI 20 " --> pdb=" O GLYCI 16 " (cutoff:3.500A) Processing helix chain 'CI' and resid 53 through 69 Processing helix chain 'CI' and resid 87 through 91 Processing helix chain 'CJ' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACJ 20 " --> pdb=" O GLYCJ 16 " (cutoff:3.500A) Processing helix chain 'CJ' and resid 53 through 69 Processing helix chain 'CJ' and resid 87 through 91 Processing helix chain 'CK' and resid 16 through 20 Processing helix chain 'CK' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUCK 60 " --> pdb=" O SERCK 56 " (cutoff:3.500A) Processing helix chain 'CL' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALACL 20 " --> pdb=" O GLYCL 16 " (cutoff:3.500A) Processing helix chain 'CL' and resid 53 through 69 Processing helix chain 'CL' and resid 87 through 91 Processing helix chain 'CM' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACM 20 " --> pdb=" O GLYCM 16 " (cutoff:3.500A) Processing helix chain 'CM' and resid 53 through 69 Processing helix chain 'CM' and resid 87 through 91 Processing helix chain 'CN' and resid 16 through 20 Processing helix chain 'CN' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCN 60 " --> pdb=" O SERCN 56 " (cutoff:3.500A) Processing helix chain 'CO' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACO 20 " --> pdb=" O GLYCO 16 " (cutoff:3.500A) Processing helix chain 'CO' and resid 53 through 69 Processing helix chain 'CO' and resid 87 through 91 Processing helix chain 'CP' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACP 20 " --> pdb=" O GLYCP 16 " (cutoff:3.500A) Processing helix chain 'CP' and resid 53 through 69 Processing helix chain 'CP' and resid 87 through 91 Processing helix chain 'CQ' and resid 16 through 20 Processing helix chain 'CQ' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUCQ 60 " --> pdb=" O SERCQ 56 " (cutoff:3.500A) Processing helix chain 'CR' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALACR 20 " --> pdb=" O GLYCR 16 " (cutoff:3.500A) Processing helix chain 'CR' and resid 53 through 69 Processing helix chain 'CR' and resid 87 through 91 Processing helix chain 'CS' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACS 20 " --> pdb=" O GLYCS 16 " (cutoff:3.500A) Processing helix chain 'CS' and resid 53 through 69 Processing helix chain 'CS' and resid 87 through 91 Processing helix chain 'CT' and resid 16 through 20 Processing helix chain 'CT' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCT 60 " --> pdb=" O SERCT 56 " (cutoff:3.500A) Processing helix chain 'CU' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACU 20 " --> pdb=" O GLYCU 16 " (cutoff:3.500A) Processing helix chain 'CU' and resid 53 through 69 Processing helix chain 'CU' and resid 87 through 91 Processing helix chain 'CV' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACV 20 " --> pdb=" O GLYCV 16 " (cutoff:3.500A) Processing helix chain 'CV' and resid 53 through 69 Processing helix chain 'CV' and resid 87 through 91 Processing helix chain 'CW' and resid 16 through 20 Processing helix chain 'CW' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCW 60 " --> pdb=" O SERCW 56 " (cutoff:3.500A) Processing helix chain 'CX' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALACX 20 " --> pdb=" O GLYCX 16 " (cutoff:3.500A) Processing helix chain 'CX' and resid 53 through 69 Processing helix chain 'CX' and resid 87 through 91 Processing helix chain 'CY' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALACY 20 " --> pdb=" O GLYCY 16 " (cutoff:3.500A) Processing helix chain 'CY' and resid 53 through 69 Processing helix chain 'CY' and resid 87 through 91 Processing helix chain 'CZ' and resid 16 through 20 Processing helix chain 'CZ' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUCZ 60 " --> pdb=" O SERCZ 56 " (cutoff:3.500A) Processing helix chain 'C0' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAC0 20 " --> pdb=" O GLYC0 16 " (cutoff:3.500A) Processing helix chain 'C0' and resid 53 through 69 Processing helix chain 'C0' and resid 87 through 91 Processing helix chain 'C1' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAC1 20 " --> pdb=" O GLYC1 16 " (cutoff:3.500A) Processing helix chain 'C1' and resid 53 through 69 Processing helix chain 'C1' and resid 87 through 91 Processing helix chain 'C2' and resid 16 through 20 Processing helix chain 'C2' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUC2 60 " --> pdb=" O SERC2 56 " (cutoff:3.500A) Processing helix chain 'C3' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAC3 20 " --> pdb=" O GLYC3 16 " (cutoff:3.500A) Processing helix chain 'C3' and resid 53 through 69 Processing helix chain 'C3' and resid 87 through 91 Processing helix chain 'C4' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAC4 20 " --> pdb=" O GLYC4 16 " (cutoff:3.500A) Processing helix chain 'C4' and resid 53 through 69 Processing helix chain 'C4' and resid 87 through 91 Processing helix chain 'C5' and resid 16 through 20 Processing helix chain 'C5' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUC5 60 " --> pdb=" O SERC5 56 " (cutoff:3.500A) Processing helix chain 'C6' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALAC6 20 " --> pdb=" O GLYC6 16 " (cutoff:3.500A) Processing helix chain 'C6' and resid 53 through 69 Processing helix chain 'C6' and resid 87 through 91 Processing helix chain 'C7' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALAC7 20 " --> pdb=" O GLYC7 16 " (cutoff:3.500A) Processing helix chain 'C7' and resid 53 through 69 Processing helix chain 'C7' and resid 87 through 91 Processing helix chain 'C8' and resid 16 through 20 Processing helix chain 'C8' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUC8 60 " --> pdb=" O SERC8 56 " (cutoff:3.500A) Processing helix chain 'C9' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALAC9 20 " --> pdb=" O GLYC9 16 " (cutoff:3.500A) Processing helix chain 'C9' and resid 53 through 69 Processing helix chain 'C9' and resid 87 through 91 Processing helix chain 'DA' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALADA 20 " --> pdb=" O GLYDA 16 " (cutoff:3.500A) Processing helix chain 'DA' and resid 53 through 69 Processing helix chain 'DA' and resid 87 through 91 Processing helix chain 'DB' and resid 16 through 20 Processing helix chain 'DB' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUDB 60 " --> pdb=" O SERDB 56 " (cutoff:3.500A) Processing helix chain 'DC' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALADC 20 " --> pdb=" O GLYDC 16 " (cutoff:3.500A) Processing helix chain 'DC' and resid 53 through 69 Processing helix chain 'DC' and resid 87 through 91 Processing helix chain 'DD' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALADD 20 " --> pdb=" O GLYDD 16 " (cutoff:3.500A) Processing helix chain 'DD' and resid 53 through 69 Processing helix chain 'DD' and resid 87 through 91 Processing helix chain 'DE' and resid 16 through 20 Processing helix chain 'DE' and resid 56 through 62 removed outlier: 3.783A pdb=" N GLUDE 60 " --> pdb=" O SERDE 56 " (cutoff:3.500A) Processing helix chain 'DF' and resid 16 through 31 removed outlier: 3.855A pdb=" N ALADF 20 " --> pdb=" O GLYDF 16 " (cutoff:3.500A) Processing helix chain 'DF' and resid 53 through 69 Processing helix chain 'DF' and resid 87 through 91 Processing helix chain 'DG' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALADG 20 " --> pdb=" O GLYDG 16 " (cutoff:3.500A) Processing helix chain 'DG' and resid 53 through 69 Processing helix chain 'DG' and resid 87 through 91 Processing helix chain 'DH' and resid 16 through 20 Processing helix chain 'DH' and resid 56 through 62 removed outlier: 3.782A pdb=" N GLUDH 60 " --> pdb=" O SERDH 56 " (cutoff:3.500A) Processing helix chain 'DI' and resid 16 through 31 removed outlier: 3.856A pdb=" N ALADI 20 " --> pdb=" O GLYDI 16 " (cutoff:3.500A) Processing helix chain 'DI' and resid 53 through 69 Processing helix chain 'DI' and resid 87 through 91 Processing helix chain 'DJ' and resid 16 through 31 removed outlier: 3.769A pdb=" N ALADJ 20 " --> pdb=" O GLYDJ 16 " (cutoff:3.500A) Processing helix chain 'DJ' and resid 53 through 69 Processing helix chain 'DJ' and resid 87 through 91 Processing sheet with id= 1, first strand: chain 'A' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL A 26 " --> pdb=" O GLU A 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR A 9 " --> pdb=" O LEU A 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU A 24 " --> pdb=" O THR A 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL A 37 " --> pdb=" O LEU A 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE A 73 " --> pdb=" O VAL A 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL A 39 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY A 75 " --> pdb=" O VAL A 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE A 73 " --> pdb=" O VAL A 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL A 53 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY A 75 " --> pdb=" O LEU A 51 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'F' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU F 49 " --> pdb=" O VAL F 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG F 38 " --> pdb=" O THR F 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR F 47 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE F 40 " --> pdb=" O TYR F 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR F 45 " --> pdb=" O PHE F 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG F 15 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU F 75 " --> pdb=" O ARG F 15 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'C' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU C 35 " --> pdb=" O ARG C 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG C 51 " --> pdb=" O LEU C 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY C 37 " --> pdb=" O LEU C 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR C 45 " --> pdb=" O VAL C 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU C 9 " --> pdb=" O ILE C 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE C 80 " --> pdb=" O LEU C 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET C 11 " --> pdb=" O ALA C 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA C 78 " --> pdb=" O MET C 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU C 13 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL B 26 " --> pdb=" O GLU B 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR B 9 " --> pdb=" O LEU B 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU B 24 " --> pdb=" O THR B 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL B 37 " --> pdb=" O LEU B 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILE B 73 " --> pdb=" O VAL B 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL B 39 " --> pdb=" O ILE B 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY B 75 " --> pdb=" O VAL B 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE B 73 " --> pdb=" O VAL B 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL B 53 " --> pdb=" O ILE B 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY B 75 " --> pdb=" O LEU B 51 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'D' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU D 49 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG D 38 " --> pdb=" O THR D 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THR D 47 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE D 40 " --> pdb=" O TYR D 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR D 45 " --> pdb=" O PHE D 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG D 15 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU D 75 " --> pdb=" O ARG D 15 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'E' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU E 35 " --> pdb=" O ARG E 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG E 51 " --> pdb=" O LEU E 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY E 37 " --> pdb=" O LEU E 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR E 45 " --> pdb=" O VAL E 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU E 9 " --> pdb=" O ILE E 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE E 80 " --> pdb=" O LEU E 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET E 11 " --> pdb=" O ALA E 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA E 78 " --> pdb=" O MET E 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU E 13 " --> pdb=" O VAL E 76 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'G' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL G 26 " --> pdb=" O GLU G 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR G 9 " --> pdb=" O LEU G 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU G 24 " --> pdb=" O THR G 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL G 37 " --> pdb=" O LEU G 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE G 73 " --> pdb=" O VAL G 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL G 39 " --> pdb=" O ILE G 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY G 75 " --> pdb=" O VAL G 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE G 73 " --> pdb=" O VAL G 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL G 53 " --> pdb=" O ILE G 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY G 75 " --> pdb=" O LEU G 51 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'H' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU H 49 " --> pdb=" O VAL H 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG H 38 " --> pdb=" O THR H 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE H 40 " --> pdb=" O TYR H 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR H 45 " --> pdb=" O PHE H 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG H 15 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU H 75 " --> pdb=" O ARG H 15 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'I' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU I 35 " --> pdb=" O ARG I 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG I 51 " --> pdb=" O LEU I 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY I 37 " --> pdb=" O LEU I 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR I 45 " --> pdb=" O VAL I 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU I 9 " --> pdb=" O ILE I 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE I 80 " --> pdb=" O LEU I 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET I 11 " --> pdb=" O ALA I 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA I 78 " --> pdb=" O MET I 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU I 13 " --> pdb=" O VAL I 76 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'J' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL J 26 " --> pdb=" O GLU J 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR J 9 " --> pdb=" O LEU J 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU J 24 " --> pdb=" O THR J 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL J 37 " --> pdb=" O LEU J 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE J 73 " --> pdb=" O VAL J 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL J 39 " --> pdb=" O ILE J 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY J 75 " --> pdb=" O VAL J 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE J 73 " --> pdb=" O VAL J 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL J 53 " --> pdb=" O ILE J 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY J 75 " --> pdb=" O LEU J 51 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'K' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU K 49 " --> pdb=" O VAL K 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG K 38 " --> pdb=" O THR K 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR K 47 " --> pdb=" O ARG K 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE K 40 " --> pdb=" O TYR K 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR K 45 " --> pdb=" O PHE K 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG K 15 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU K 75 " --> pdb=" O ARG K 15 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'L' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU L 35 " --> pdb=" O ARG L 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG L 51 " --> pdb=" O LEU L 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY L 37 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYR L 45 " --> pdb=" O VAL L 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU L 9 " --> pdb=" O ILE L 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILE L 80 " --> pdb=" O LEU L 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET L 11 " --> pdb=" O ALA L 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA L 78 " --> pdb=" O MET L 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLU L 13 " --> pdb=" O VAL L 76 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'M' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL M 26 " --> pdb=" O GLU M 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR M 9 " --> pdb=" O LEU M 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU M 24 " --> pdb=" O THR M 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL M 37 " --> pdb=" O LEU M 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE M 73 " --> pdb=" O VAL M 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL M 39 " --> pdb=" O ILE M 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY M 75 " --> pdb=" O VAL M 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE M 73 " --> pdb=" O VAL M 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL M 53 " --> pdb=" O ILE M 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY M 75 " --> pdb=" O LEU M 51 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'N' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU N 49 " --> pdb=" O VAL N 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG N 38 " --> pdb=" O THR N 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE N 40 " --> pdb=" O TYR N 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR N 45 " --> pdb=" O PHE N 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG N 15 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU N 75 " --> pdb=" O ARG N 15 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'O' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU O 35 " --> pdb=" O ARG O 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG O 51 " --> pdb=" O LEU O 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY O 37 " --> pdb=" O LEU O 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR O 45 " --> pdb=" O VAL O 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU O 9 " --> pdb=" O ILE O 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE O 80 " --> pdb=" O LEU O 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET O 11 " --> pdb=" O ALA O 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA O 78 " --> pdb=" O MET O 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU O 13 " --> pdb=" O VAL O 76 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'P' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL P 26 " --> pdb=" O GLU P 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR P 9 " --> pdb=" O LEU P 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU P 24 " --> pdb=" O THR P 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL P 37 " --> pdb=" O LEU P 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE P 73 " --> pdb=" O VAL P 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL P 39 " --> pdb=" O ILE P 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY P 75 " --> pdb=" O VAL P 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE P 73 " --> pdb=" O VAL P 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL P 53 " --> pdb=" O ILE P 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY P 75 " --> pdb=" O LEU P 51 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'Q' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU Q 49 " --> pdb=" O VAL Q 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG Q 38 " --> pdb=" O THR Q 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR Q 47 " --> pdb=" O ARG Q 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE Q 40 " --> pdb=" O TYR Q 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR Q 45 " --> pdb=" O PHE Q 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG Q 15 " --> pdb=" O LEU Q 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU Q 75 " --> pdb=" O ARG Q 15 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'R' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU R 35 " --> pdb=" O ARG R 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG R 51 " --> pdb=" O LEU R 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY R 37 " --> pdb=" O LEU R 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR R 45 " --> pdb=" O VAL R 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU R 9 " --> pdb=" O ILE R 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE R 80 " --> pdb=" O LEU R 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET R 11 " --> pdb=" O ALA R 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA R 78 " --> pdb=" O MET R 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU R 13 " --> pdb=" O VAL R 76 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'S' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL S 26 " --> pdb=" O GLU S 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR S 9 " --> pdb=" O LEU S 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU S 24 " --> pdb=" O THR S 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL S 37 " --> pdb=" O LEU S 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE S 73 " --> pdb=" O VAL S 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL S 39 " --> pdb=" O ILE S 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY S 75 " --> pdb=" O VAL S 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE S 73 " --> pdb=" O VAL S 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL S 53 " --> pdb=" O ILE S 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY S 75 " --> pdb=" O LEU S 51 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'T' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU T 49 " --> pdb=" O VAL T 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG T 38 " --> pdb=" O THR T 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR T 47 " --> pdb=" O ARG T 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE T 40 " --> pdb=" O TYR T 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR T 45 " --> pdb=" O PHE T 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG T 15 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU T 75 " --> pdb=" O ARG T 15 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'U' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU U 35 " --> pdb=" O ARG U 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG U 51 " --> pdb=" O LEU U 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY U 37 " --> pdb=" O LEU U 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR U 45 " --> pdb=" O VAL U 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU U 9 " --> pdb=" O ILE U 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE U 80 " --> pdb=" O LEU U 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET U 11 " --> pdb=" O ALA U 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA U 78 " --> pdb=" O MET U 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU U 13 " --> pdb=" O VAL U 76 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'V' and resid 2 through 10 removed outlier: 6.747A pdb=" N VAL V 26 " --> pdb=" O GLU V 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR V 9 " --> pdb=" O LEU V 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU V 24 " --> pdb=" O THR V 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL V 37 " --> pdb=" O LEU V 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE V 73 " --> pdb=" O VAL V 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL V 39 " --> pdb=" O ILE V 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY V 75 " --> pdb=" O VAL V 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE V 73 " --> pdb=" O VAL V 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL V 53 " --> pdb=" O ILE V 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY V 75 " --> pdb=" O LEU V 51 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'W' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU W 49 " --> pdb=" O VAL W 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG W 38 " --> pdb=" O THR W 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR W 47 " --> pdb=" O ARG W 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE W 40 " --> pdb=" O TYR W 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR W 45 " --> pdb=" O PHE W 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARG W 15 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU W 75 " --> pdb=" O ARG W 15 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'X' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU X 35 " --> pdb=" O ARG X 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG X 51 " --> pdb=" O LEU X 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY X 37 " --> pdb=" O LEU X 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR X 45 " --> pdb=" O VAL X 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU X 9 " --> pdb=" O ILE X 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE X 80 " --> pdb=" O LEU X 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET X 11 " --> pdb=" O ALA X 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA X 78 " --> pdb=" O MET X 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU X 13 " --> pdb=" O VAL X 76 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'Y' and resid 2 through 10 removed outlier: 6.747A pdb=" N VAL Y 26 " --> pdb=" O GLU Y 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR Y 9 " --> pdb=" O LEU Y 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU Y 24 " --> pdb=" O THR Y 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL Y 37 " --> pdb=" O LEU Y 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE Y 73 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL Y 39 " --> pdb=" O ILE Y 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY Y 75 " --> pdb=" O VAL Y 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE Y 73 " --> pdb=" O VAL Y 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL Y 53 " --> pdb=" O ILE Y 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY Y 75 " --> pdb=" O LEU Y 51 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'Z' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU Z 49 " --> pdb=" O VAL Z 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG Z 38 " --> pdb=" O THR Z 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR Z 47 " --> pdb=" O ARG Z 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE Z 40 " --> pdb=" O TYR Z 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR Z 45 " --> pdb=" O PHE Z 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARG Z 15 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU Z 75 " --> pdb=" O ARG Z 15 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain '0' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU 0 35 " --> pdb=" O ARG 0 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG 0 51 " --> pdb=" O LEU 0 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY 0 37 " --> pdb=" O LEU 0 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR 0 45 " --> pdb=" O VAL 0 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU 0 9 " --> pdb=" O ILE 0 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE 0 80 " --> pdb=" O LEU 0 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET 0 11 " --> pdb=" O ALA 0 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA 0 78 " --> pdb=" O MET 0 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU 0 13 " --> pdb=" O VAL 0 76 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain '1' and resid 2 through 10 removed outlier: 6.747A pdb=" N VAL 1 26 " --> pdb=" O GLU 1 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR 1 9 " --> pdb=" O LEU 1 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU 1 24 " --> pdb=" O THR 1 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL 1 37 " --> pdb=" O LEU 1 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE 1 73 " --> pdb=" O VAL 1 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL 1 39 " --> pdb=" O ILE 1 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY 1 75 " --> pdb=" O VAL 1 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE 1 73 " --> pdb=" O VAL 1 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL 1 53 " --> pdb=" O ILE 1 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY 1 75 " --> pdb=" O LEU 1 51 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain '2' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU 2 49 " --> pdb=" O VAL 2 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG 2 38 " --> pdb=" O THR 2 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR 2 47 " --> pdb=" O ARG 2 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE 2 40 " --> pdb=" O TYR 2 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR 2 45 " --> pdb=" O PHE 2 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARG 2 15 " --> pdb=" O LEU 2 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU 2 75 " --> pdb=" O ARG 2 15 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain '3' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU 3 35 " --> pdb=" O ARG 3 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG 3 51 " --> pdb=" O LEU 3 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY 3 37 " --> pdb=" O LEU 3 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR 3 45 " --> pdb=" O VAL 3 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU 3 9 " --> pdb=" O ILE 3 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE 3 80 " --> pdb=" O LEU 3 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET 3 11 " --> pdb=" O ALA 3 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA 3 78 " --> pdb=" O MET 3 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU 3 13 " --> pdb=" O VAL 3 76 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain '4' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL 4 26 " --> pdb=" O GLU 4 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR 4 9 " --> pdb=" O LEU 4 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU 4 24 " --> pdb=" O THR 4 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL 4 37 " --> pdb=" O LEU 4 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE 4 73 " --> pdb=" O VAL 4 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL 4 39 " --> pdb=" O ILE 4 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY 4 75 " --> pdb=" O VAL 4 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE 4 73 " --> pdb=" O VAL 4 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL 4 53 " --> pdb=" O ILE 4 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY 4 75 " --> pdb=" O LEU 4 51 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain '5' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU 5 49 " --> pdb=" O VAL 5 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG 5 38 " --> pdb=" O THR 5 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR 5 47 " --> pdb=" O ARG 5 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE 5 40 " --> pdb=" O TYR 5 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR 5 45 " --> pdb=" O PHE 5 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG 5 15 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU 5 75 " --> pdb=" O ARG 5 15 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain '6' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU 6 35 " --> pdb=" O ARG 6 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG 6 51 " --> pdb=" O LEU 6 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY 6 37 " --> pdb=" O LEU 6 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR 6 45 " --> pdb=" O VAL 6 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU 6 9 " --> pdb=" O ILE 6 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE 6 80 " --> pdb=" O LEU 6 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET 6 11 " --> pdb=" O ALA 6 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA 6 78 " --> pdb=" O MET 6 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU 6 13 " --> pdb=" O VAL 6 76 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain '7' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL 7 26 " --> pdb=" O GLU 7 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR 7 9 " --> pdb=" O LEU 7 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU 7 24 " --> pdb=" O THR 7 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL 7 37 " --> pdb=" O LEU 7 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE 7 73 " --> pdb=" O VAL 7 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL 7 39 " --> pdb=" O ILE 7 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY 7 75 " --> pdb=" O VAL 7 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE 7 73 " --> pdb=" O VAL 7 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL 7 53 " --> pdb=" O ILE 7 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY 7 75 " --> pdb=" O LEU 7 51 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain '8' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU 8 49 " --> pdb=" O VAL 8 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG 8 38 " --> pdb=" O THR 8 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR 8 47 " --> pdb=" O ARG 8 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE 8 40 " --> pdb=" O TYR 8 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR 8 45 " --> pdb=" O PHE 8 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG 8 15 " --> pdb=" O LEU 8 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU 8 75 " --> pdb=" O ARG 8 15 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain '9' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU 9 35 " --> pdb=" O ARG 9 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG 9 51 " --> pdb=" O LEU 9 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY 9 37 " --> pdb=" O LEU 9 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYR 9 45 " --> pdb=" O VAL 9 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU 9 9 " --> pdb=" O ILE 9 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILE 9 80 " --> pdb=" O LEU 9 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET 9 11 " --> pdb=" O ALA 9 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA 9 78 " --> pdb=" O MET 9 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLU 9 13 " --> pdb=" O VAL 9 76 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'a' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL a 26 " --> pdb=" O GLU a 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR a 9 " --> pdb=" O LEU a 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU a 24 " --> pdb=" O THR a 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL a 37 " --> pdb=" O LEU a 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILE a 73 " --> pdb=" O VAL a 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL a 39 " --> pdb=" O ILE a 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY a 75 " --> pdb=" O VAL a 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE a 73 " --> pdb=" O VAL a 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL a 53 " --> pdb=" O ILE a 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY a 75 " --> pdb=" O LEU a 51 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'b' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU b 49 " --> pdb=" O VAL b 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG b 38 " --> pdb=" O THR b 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THR b 47 " --> pdb=" O ARG b 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE b 40 " --> pdb=" O TYR b 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR b 45 " --> pdb=" O PHE b 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG b 15 " --> pdb=" O LEU b 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU b 75 " --> pdb=" O ARG b 15 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'c' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU c 35 " --> pdb=" O ARG c 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG c 51 " --> pdb=" O LEU c 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY c 37 " --> pdb=" O LEU c 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR c 45 " --> pdb=" O VAL c 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU c 9 " --> pdb=" O ILE c 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE c 80 " --> pdb=" O LEU c 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET c 11 " --> pdb=" O ALA c 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA c 78 " --> pdb=" O MET c 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU c 13 " --> pdb=" O VAL c 76 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'd' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL d 26 " --> pdb=" O GLU d 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR d 9 " --> pdb=" O LEU d 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU d 24 " --> pdb=" O THR d 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL d 37 " --> pdb=" O LEU d 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE d 73 " --> pdb=" O VAL d 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL d 39 " --> pdb=" O ILE d 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY d 75 " --> pdb=" O VAL d 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE d 73 " --> pdb=" O VAL d 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL d 53 " --> pdb=" O ILE d 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY d 75 " --> pdb=" O LEU d 51 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'e' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU e 49 " --> pdb=" O VAL e 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG e 38 " --> pdb=" O THR e 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR e 47 " --> pdb=" O ARG e 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE e 40 " --> pdb=" O TYR e 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR e 45 " --> pdb=" O PHE e 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG e 15 " --> pdb=" O LEU e 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU e 75 " --> pdb=" O ARG e 15 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'f' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU f 35 " --> pdb=" O ARG f 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG f 51 " --> pdb=" O LEU f 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY f 37 " --> pdb=" O LEU f 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR f 45 " --> pdb=" O VAL f 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU f 9 " --> pdb=" O ILE f 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE f 80 " --> pdb=" O LEU f 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET f 11 " --> pdb=" O ALA f 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA f 78 " --> pdb=" O MET f 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU f 13 " --> pdb=" O VAL f 76 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'g' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL g 26 " --> pdb=" O GLU g 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR g 9 " --> pdb=" O LEU g 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU g 24 " --> pdb=" O THR g 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL g 37 " --> pdb=" O LEU g 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE g 73 " --> pdb=" O VAL g 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL g 39 " --> pdb=" O ILE g 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY g 75 " --> pdb=" O VAL g 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE g 73 " --> pdb=" O VAL g 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL g 53 " --> pdb=" O ILE g 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY g 75 " --> pdb=" O LEU g 51 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'h' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU h 49 " --> pdb=" O VAL h 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG h 38 " --> pdb=" O THR h 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR h 47 " --> pdb=" O ARG h 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE h 40 " --> pdb=" O TYR h 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR h 45 " --> pdb=" O PHE h 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG h 15 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU h 75 " --> pdb=" O ARG h 15 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'i' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU i 35 " --> pdb=" O ARG i 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG i 51 " --> pdb=" O LEU i 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY i 37 " --> pdb=" O LEU i 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR i 45 " --> pdb=" O VAL i 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU i 9 " --> pdb=" O ILE i 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE i 80 " --> pdb=" O LEU i 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET i 11 " --> pdb=" O ALA i 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA i 78 " --> pdb=" O MET i 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU i 13 " --> pdb=" O VAL i 76 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL j 26 " --> pdb=" O GLU j 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR j 9 " --> pdb=" O LEU j 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU j 24 " --> pdb=" O THR j 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL j 37 " --> pdb=" O LEU j 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILE j 73 " --> pdb=" O VAL j 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VAL j 39 " --> pdb=" O ILE j 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY j 75 " --> pdb=" O VAL j 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE j 73 " --> pdb=" O VAL j 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL j 53 " --> pdb=" O ILE j 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY j 75 " --> pdb=" O LEU j 51 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'k' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEU k 49 " --> pdb=" O VAL k 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG k 38 " --> pdb=" O THR k 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR k 47 " --> pdb=" O ARG k 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE k 40 " --> pdb=" O TYR k 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR k 45 " --> pdb=" O PHE k 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG k 15 " --> pdb=" O LEU k 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU k 75 " --> pdb=" O ARG k 15 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'l' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEU l 35 " --> pdb=" O ARG l 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARG l 51 " --> pdb=" O LEU l 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY l 37 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR l 45 " --> pdb=" O VAL l 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEU l 9 " --> pdb=" O ILE l 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE l 80 " --> pdb=" O LEU l 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET l 11 " --> pdb=" O ALA l 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALA l 78 " --> pdb=" O MET l 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU l 13 " --> pdb=" O VAL l 76 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'm' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL m 26 " --> pdb=" O GLU m 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THR m 9 " --> pdb=" O LEU m 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU m 24 " --> pdb=" O THR m 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL m 37 " --> pdb=" O LEU m 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILE m 73 " --> pdb=" O VAL m 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL m 39 " --> pdb=" O ILE m 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY m 75 " --> pdb=" O VAL m 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE m 73 " --> pdb=" O VAL m 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VAL m 53 " --> pdb=" O ILE m 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLY m 75 " --> pdb=" O LEU m 51 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'n' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU n 49 " --> pdb=" O VAL n 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG n 38 " --> pdb=" O THR n 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THR n 47 " --> pdb=" O ARG n 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE n 40 " --> pdb=" O TYR n 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR n 45 " --> pdb=" O PHE n 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG n 15 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU n 75 " --> pdb=" O ARG n 15 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'o' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU o 35 " --> pdb=" O ARG o 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG o 51 " --> pdb=" O LEU o 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLY o 37 " --> pdb=" O LEU o 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR o 45 " --> pdb=" O VAL o 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU o 9 " --> pdb=" O ILE o 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE o 80 " --> pdb=" O LEU o 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET o 11 " --> pdb=" O ALA o 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA o 78 " --> pdb=" O MET o 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU o 13 " --> pdb=" O VAL o 76 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'p' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL p 26 " --> pdb=" O GLU p 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR p 9 " --> pdb=" O LEU p 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU p 24 " --> pdb=" O THR p 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL p 37 " --> pdb=" O LEU p 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE p 73 " --> pdb=" O VAL p 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL p 39 " --> pdb=" O ILE p 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY p 75 " --> pdb=" O VAL p 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE p 73 " --> pdb=" O VAL p 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL p 53 " --> pdb=" O ILE p 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY p 75 " --> pdb=" O LEU p 51 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'q' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU q 49 " --> pdb=" O VAL q 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG q 38 " --> pdb=" O THR q 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR q 47 " --> pdb=" O ARG q 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE q 40 " --> pdb=" O TYR q 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR q 45 " --> pdb=" O PHE q 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG q 15 " --> pdb=" O LEU q 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU q 75 " --> pdb=" O ARG q 15 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'r' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU r 35 " --> pdb=" O ARG r 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG r 51 " --> pdb=" O LEU r 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY r 37 " --> pdb=" O LEU r 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR r 45 " --> pdb=" O VAL r 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU r 9 " --> pdb=" O ILE r 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE r 80 " --> pdb=" O LEU r 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET r 11 " --> pdb=" O ALA r 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA r 78 " --> pdb=" O MET r 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU r 13 " --> pdb=" O VAL r 76 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 's' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL s 26 " --> pdb=" O GLU s 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR s 9 " --> pdb=" O LEU s 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU s 24 " --> pdb=" O THR s 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL s 37 " --> pdb=" O LEU s 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE s 73 " --> pdb=" O VAL s 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL s 39 " --> pdb=" O ILE s 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY s 75 " --> pdb=" O VAL s 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE s 73 " --> pdb=" O VAL s 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL s 53 " --> pdb=" O ILE s 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY s 75 " --> pdb=" O LEU s 51 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 't' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU t 49 " --> pdb=" O VAL t 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG t 38 " --> pdb=" O THR t 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR t 47 " --> pdb=" O ARG t 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE t 40 " --> pdb=" O TYR t 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR t 45 " --> pdb=" O PHE t 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG t 15 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU t 75 " --> pdb=" O ARG t 15 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'u' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU u 35 " --> pdb=" O ARG u 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG u 51 " --> pdb=" O LEU u 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY u 37 " --> pdb=" O LEU u 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYR u 45 " --> pdb=" O VAL u 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU u 9 " --> pdb=" O ILE u 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILE u 80 " --> pdb=" O LEU u 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET u 11 " --> pdb=" O ALA u 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA u 78 " --> pdb=" O MET u 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLU u 13 " --> pdb=" O VAL u 76 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'v' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL v 26 " --> pdb=" O GLU v 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR v 9 " --> pdb=" O LEU v 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEU v 24 " --> pdb=" O THR v 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL v 37 " --> pdb=" O LEU v 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE v 73 " --> pdb=" O VAL v 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL v 39 " --> pdb=" O ILE v 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY v 75 " --> pdb=" O VAL v 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE v 73 " --> pdb=" O VAL v 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL v 53 " --> pdb=" O ILE v 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY v 75 " --> pdb=" O LEU v 51 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'w' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU w 49 " --> pdb=" O VAL w 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG w 38 " --> pdb=" O THR w 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR w 47 " --> pdb=" O ARG w 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE w 40 " --> pdb=" O TYR w 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR w 45 " --> pdb=" O PHE w 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG w 15 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU w 75 " --> pdb=" O ARG w 15 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'x' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEU x 35 " --> pdb=" O ARG x 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARG x 51 " --> pdb=" O LEU x 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY x 37 " --> pdb=" O LEU x 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYR x 45 " --> pdb=" O VAL x 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEU x 9 " --> pdb=" O ILE x 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILE x 80 " --> pdb=" O LEU x 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N MET x 11 " --> pdb=" O ALA x 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALA x 78 " --> pdb=" O MET x 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLU x 13 " --> pdb=" O VAL x 76 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'y' and resid 2 through 10 removed outlier: 6.746A pdb=" N VAL y 26 " --> pdb=" O GLU y 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THR y 9 " --> pdb=" O LEU y 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEU y 24 " --> pdb=" O THR y 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL y 37 " --> pdb=" O LEU y 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILE y 73 " --> pdb=" O VAL y 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VAL y 39 " --> pdb=" O ILE y 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLY y 75 " --> pdb=" O VAL y 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILE y 73 " --> pdb=" O VAL y 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VAL y 53 " --> pdb=" O ILE y 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLY y 75 " --> pdb=" O LEU y 51 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'z' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEU z 49 " --> pdb=" O VAL z 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG z 38 " --> pdb=" O THR z 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THR z 47 " --> pdb=" O ARG z 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE z 40 " --> pdb=" O TYR z 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYR z 45 " --> pdb=" O PHE z 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARG z 15 " --> pdb=" O LEU z 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU z 75 " --> pdb=" O ARG z 15 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'AA' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAA 35 " --> pdb=" O ARGAA 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAA 51 " --> pdb=" O LEUAA 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYAA 37 " --> pdb=" O LEUAA 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRAA 45 " --> pdb=" O VALAA 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAA 9 " --> pdb=" O ILEAA 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEAA 80 " --> pdb=" O LEUAA 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAA 11 " --> pdb=" O ALAAA 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAA 78 " --> pdb=" O METAA 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUAA 13 " --> pdb=" O VALAA 76 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'AB' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAB 26 " --> pdb=" O GLUAB 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRAB 9 " --> pdb=" O LEUAB 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUAB 24 " --> pdb=" O THRAB 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALAB 37 " --> pdb=" O LEUAB 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEAB 73 " --> pdb=" O VALAB 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAB 39 " --> pdb=" O ILEAB 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAB 75 " --> pdb=" O VALAB 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAB 73 " --> pdb=" O VALAB 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAB 53 " --> pdb=" O ILEAB 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYAB 75 " --> pdb=" O LEUAB 51 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'AC' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUAC 49 " --> pdb=" O VALAC 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAC 38 " --> pdb=" O THRAC 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRAC 47 " --> pdb=" O ARGAC 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEAC 40 " --> pdb=" O TYRAC 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRAC 45 " --> pdb=" O PHEAC 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGAC 15 " --> pdb=" O LEUAC 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUAC 75 " --> pdb=" O ARGAC 15 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'AD' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAD 35 " --> pdb=" O ARGAD 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAD 51 " --> pdb=" O LEUAD 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYAD 37 " --> pdb=" O LEUAD 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAD 45 " --> pdb=" O VALAD 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAD 9 " --> pdb=" O ILEAD 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAD 80 " --> pdb=" O LEUAD 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAD 11 " --> pdb=" O ALAAD 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAD 78 " --> pdb=" O METAD 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAD 13 " --> pdb=" O VALAD 76 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'AE' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALAE 26 " --> pdb=" O GLUAE 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAE 9 " --> pdb=" O LEUAE 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUAE 24 " --> pdb=" O THRAE 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALAE 37 " --> pdb=" O LEUAE 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAE 73 " --> pdb=" O VALAE 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAE 39 " --> pdb=" O ILEAE 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAE 75 " --> pdb=" O VALAE 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAE 73 " --> pdb=" O VALAE 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAE 53 " --> pdb=" O ILEAE 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAE 75 " --> pdb=" O LEUAE 51 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'AF' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUAF 49 " --> pdb=" O VALAF 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAF 38 " --> pdb=" O THRAF 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAF 47 " --> pdb=" O ARGAF 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAF 40 " --> pdb=" O TYRAF 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRAF 45 " --> pdb=" O PHEAF 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGAF 15 " --> pdb=" O LEUAF 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUAF 75 " --> pdb=" O ARGAF 15 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'AG' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAG 35 " --> pdb=" O ARGAG 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGAG 51 " --> pdb=" O LEUAG 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYAG 37 " --> pdb=" O LEUAG 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAG 45 " --> pdb=" O VALAG 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAG 9 " --> pdb=" O ILEAG 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAG 80 " --> pdb=" O LEUAG 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAG 11 " --> pdb=" O ALAAG 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAAG 78 " --> pdb=" O METAG 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAG 13 " --> pdb=" O VALAG 76 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'AH' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALAH 26 " --> pdb=" O GLUAH 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAH 9 " --> pdb=" O LEUAH 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUAH 24 " --> pdb=" O THRAH 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALAH 37 " --> pdb=" O LEUAH 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAH 73 " --> pdb=" O VALAH 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAH 39 " --> pdb=" O ILEAH 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAH 75 " --> pdb=" O VALAH 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAH 73 " --> pdb=" O VALAH 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAH 53 " --> pdb=" O ILEAH 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAH 75 " --> pdb=" O LEUAH 51 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'AI' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUAI 49 " --> pdb=" O VALAI 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAI 38 " --> pdb=" O THRAI 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAI 47 " --> pdb=" O ARGAI 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAI 40 " --> pdb=" O TYRAI 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRAI 45 " --> pdb=" O PHEAI 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGAI 15 " --> pdb=" O LEUAI 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUAI 75 " --> pdb=" O ARGAI 15 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'AJ' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAJ 35 " --> pdb=" O ARGAJ 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGAJ 51 " --> pdb=" O LEUAJ 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYAJ 37 " --> pdb=" O LEUAJ 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAJ 45 " --> pdb=" O VALAJ 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAJ 9 " --> pdb=" O ILEAJ 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAJ 80 " --> pdb=" O LEUAJ 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAJ 11 " --> pdb=" O ALAAJ 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAAJ 78 " --> pdb=" O METAJ 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAJ 13 " --> pdb=" O VALAJ 76 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'AK' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALAK 26 " --> pdb=" O GLUAK 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAK 9 " --> pdb=" O LEUAK 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUAK 24 " --> pdb=" O THRAK 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALAK 37 " --> pdb=" O LEUAK 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAK 73 " --> pdb=" O VALAK 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAK 39 " --> pdb=" O ILEAK 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAK 75 " --> pdb=" O VALAK 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAK 73 " --> pdb=" O VALAK 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAK 53 " --> pdb=" O ILEAK 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAK 75 " --> pdb=" O LEUAK 51 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'AL' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUAL 49 " --> pdb=" O VALAL 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAL 38 " --> pdb=" O THRAL 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAL 47 " --> pdb=" O ARGAL 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAL 40 " --> pdb=" O TYRAL 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRAL 45 " --> pdb=" O PHEAL 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGAL 15 " --> pdb=" O LEUAL 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUAL 75 " --> pdb=" O ARGAL 15 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'AM' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAM 35 " --> pdb=" O ARGAM 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGAM 51 " --> pdb=" O LEUAM 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYAM 37 " --> pdb=" O LEUAM 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAM 45 " --> pdb=" O VALAM 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAM 9 " --> pdb=" O ILEAM 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAM 80 " --> pdb=" O LEUAM 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAM 11 " --> pdb=" O ALAAM 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAAM 78 " --> pdb=" O METAM 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAM 13 " --> pdb=" O VALAM 76 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'AN' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAN 26 " --> pdb=" O GLUAN 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAN 9 " --> pdb=" O LEUAN 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUAN 24 " --> pdb=" O THRAN 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALAN 37 " --> pdb=" O LEUAN 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAN 73 " --> pdb=" O VALAN 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAN 39 " --> pdb=" O ILEAN 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAN 75 " --> pdb=" O VALAN 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEAN 73 " --> pdb=" O VALAN 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALAN 53 " --> pdb=" O ILEAN 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAN 75 " --> pdb=" O LEUAN 51 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'AO' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUAO 49 " --> pdb=" O VALAO 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAO 38 " --> pdb=" O THRAO 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAO 47 " --> pdb=" O ARGAO 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAO 40 " --> pdb=" O TYRAO 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRAO 45 " --> pdb=" O PHEAO 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGAO 15 " --> pdb=" O LEUAO 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUAO 75 " --> pdb=" O ARGAO 15 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'AP' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAP 35 " --> pdb=" O ARGAP 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAP 51 " --> pdb=" O LEUAP 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYAP 37 " --> pdb=" O LEUAP 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRAP 45 " --> pdb=" O VALAP 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAP 9 " --> pdb=" O ILEAP 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEAP 80 " --> pdb=" O LEUAP 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAP 11 " --> pdb=" O ALAAP 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAP 78 " --> pdb=" O METAP 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUAP 13 " --> pdb=" O VALAP 76 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'AQ' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAQ 26 " --> pdb=" O GLUAQ 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRAQ 9 " --> pdb=" O LEUAQ 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUAQ 24 " --> pdb=" O THRAQ 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALAQ 37 " --> pdb=" O LEUAQ 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEAQ 73 " --> pdb=" O VALAQ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAQ 39 " --> pdb=" O ILEAQ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAQ 75 " --> pdb=" O VALAQ 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAQ 73 " --> pdb=" O VALAQ 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAQ 53 " --> pdb=" O ILEAQ 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYAQ 75 " --> pdb=" O LEUAQ 51 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'AR' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUAR 49 " --> pdb=" O VALAR 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAR 38 " --> pdb=" O THRAR 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRAR 47 " --> pdb=" O ARGAR 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEAR 40 " --> pdb=" O TYRAR 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRAR 45 " --> pdb=" O PHEAR 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGAR 15 " --> pdb=" O LEUAR 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUAR 75 " --> pdb=" O ARGAR 15 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'AS' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAS 35 " --> pdb=" O ARGAS 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAS 51 " --> pdb=" O LEUAS 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYAS 37 " --> pdb=" O LEUAS 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAS 45 " --> pdb=" O VALAS 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAS 9 " --> pdb=" O ILEAS 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAS 80 " --> pdb=" O LEUAS 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAS 11 " --> pdb=" O ALAAS 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAS 78 " --> pdb=" O METAS 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAS 13 " --> pdb=" O VALAS 76 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'AT' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAT 26 " --> pdb=" O GLUAT 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAT 9 " --> pdb=" O LEUAT 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUAT 24 " --> pdb=" O THRAT 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALAT 37 " --> pdb=" O LEUAT 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAT 73 " --> pdb=" O VALAT 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAT 39 " --> pdb=" O ILEAT 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAT 75 " --> pdb=" O VALAT 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEAT 73 " --> pdb=" O VALAT 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALAT 53 " --> pdb=" O ILEAT 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAT 75 " --> pdb=" O LEUAT 51 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'AU' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUAU 49 " --> pdb=" O VALAU 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAU 38 " --> pdb=" O THRAU 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAU 47 " --> pdb=" O ARGAU 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAU 40 " --> pdb=" O TYRAU 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRAU 45 " --> pdb=" O PHEAU 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGAU 15 " --> pdb=" O LEUAU 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUAU 75 " --> pdb=" O ARGAU 15 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'AV' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAV 35 " --> pdb=" O ARGAV 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAV 51 " --> pdb=" O LEUAV 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYAV 37 " --> pdb=" O LEUAV 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRAV 45 " --> pdb=" O VALAV 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAV 9 " --> pdb=" O ILEAV 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEAV 80 " --> pdb=" O LEUAV 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAV 11 " --> pdb=" O ALAAV 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAV 78 " --> pdb=" O METAV 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUAV 13 " --> pdb=" O VALAV 76 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'AW' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAW 26 " --> pdb=" O GLUAW 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRAW 9 " --> pdb=" O LEUAW 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUAW 24 " --> pdb=" O THRAW 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALAW 37 " --> pdb=" O LEUAW 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEAW 73 " --> pdb=" O VALAW 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAW 39 " --> pdb=" O ILEAW 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAW 75 " --> pdb=" O VALAW 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEAW 73 " --> pdb=" O VALAW 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALAW 53 " --> pdb=" O ILEAW 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYAW 75 " --> pdb=" O LEUAW 51 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'AX' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUAX 49 " --> pdb=" O VALAX 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGAX 38 " --> pdb=" O THRAX 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRAX 47 " --> pdb=" O ARGAX 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEAX 40 " --> pdb=" O TYRAX 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRAX 45 " --> pdb=" O PHEAX 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGAX 15 " --> pdb=" O LEUAX 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUAX 75 " --> pdb=" O ARGAX 15 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'AY' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUAY 35 " --> pdb=" O ARGAY 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGAY 51 " --> pdb=" O LEUAY 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYAY 37 " --> pdb=" O LEUAY 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRAY 45 " --> pdb=" O VALAY 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUAY 9 " --> pdb=" O ILEAY 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEAY 80 " --> pdb=" O LEUAY 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METAY 11 " --> pdb=" O ALAAY 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAAY 78 " --> pdb=" O METAY 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUAY 13 " --> pdb=" O VALAY 76 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'AZ' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALAZ 26 " --> pdb=" O GLUAZ 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRAZ 9 " --> pdb=" O LEUAZ 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUAZ 24 " --> pdb=" O THRAZ 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALAZ 37 " --> pdb=" O LEUAZ 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEAZ 73 " --> pdb=" O VALAZ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALAZ 39 " --> pdb=" O ILEAZ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYAZ 75 " --> pdb=" O VALAZ 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEAZ 73 " --> pdb=" O VALAZ 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALAZ 53 " --> pdb=" O ILEAZ 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYAZ 75 " --> pdb=" O LEUAZ 51 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'A0' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUA0 49 " --> pdb=" O VALA0 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGA0 38 " --> pdb=" O THRA0 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRA0 47 " --> pdb=" O ARGA0 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEA0 40 " --> pdb=" O TYRA0 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRA0 45 " --> pdb=" O PHEA0 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGA0 15 " --> pdb=" O LEUA0 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUA0 75 " --> pdb=" O ARGA0 15 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'A1' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUA1 35 " --> pdb=" O ARGA1 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGA1 51 " --> pdb=" O LEUA1 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYA1 37 " --> pdb=" O LEUA1 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRA1 45 " --> pdb=" O VALA1 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUA1 9 " --> pdb=" O ILEA1 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEA1 80 " --> pdb=" O LEUA1 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N META1 11 " --> pdb=" O ALAA1 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAA1 78 " --> pdb=" O META1 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUA1 13 " --> pdb=" O VALA1 76 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'A2' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALA2 26 " --> pdb=" O GLUA2 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRA2 9 " --> pdb=" O LEUA2 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUA2 24 " --> pdb=" O THRA2 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALA2 37 " --> pdb=" O LEUA2 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEA2 73 " --> pdb=" O VALA2 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALA2 39 " --> pdb=" O ILEA2 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYA2 75 " --> pdb=" O VALA2 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEA2 73 " --> pdb=" O VALA2 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALA2 53 " --> pdb=" O ILEA2 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYA2 75 " --> pdb=" O LEUA2 51 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'A3' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUA3 49 " --> pdb=" O VALA3 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGA3 38 " --> pdb=" O THRA3 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRA3 47 " --> pdb=" O ARGA3 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEA3 40 " --> pdb=" O TYRA3 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRA3 45 " --> pdb=" O PHEA3 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGA3 15 " --> pdb=" O LEUA3 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUA3 75 " --> pdb=" O ARGA3 15 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'A4' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUA4 35 " --> pdb=" O ARGA4 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGA4 51 " --> pdb=" O LEUA4 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYA4 37 " --> pdb=" O LEUA4 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRA4 45 " --> pdb=" O VALA4 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUA4 9 " --> pdb=" O ILEA4 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEA4 80 " --> pdb=" O LEUA4 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N META4 11 " --> pdb=" O ALAA4 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAA4 78 " --> pdb=" O META4 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUA4 13 " --> pdb=" O VALA4 76 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'A5' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALA5 26 " --> pdb=" O GLUA5 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRA5 9 " --> pdb=" O LEUA5 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUA5 24 " --> pdb=" O THRA5 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALA5 37 " --> pdb=" O LEUA5 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEA5 73 " --> pdb=" O VALA5 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALA5 39 " --> pdb=" O ILEA5 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYA5 75 " --> pdb=" O VALA5 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEA5 73 " --> pdb=" O VALA5 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALA5 53 " --> pdb=" O ILEA5 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYA5 75 " --> pdb=" O LEUA5 51 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'A6' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUA6 49 " --> pdb=" O VALA6 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGA6 38 " --> pdb=" O THRA6 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRA6 47 " --> pdb=" O ARGA6 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEA6 40 " --> pdb=" O TYRA6 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRA6 45 " --> pdb=" O PHEA6 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGA6 15 " --> pdb=" O LEUA6 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUA6 75 " --> pdb=" O ARGA6 15 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'A7' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUA7 35 " --> pdb=" O ARGA7 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGA7 51 " --> pdb=" O LEUA7 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYA7 37 " --> pdb=" O LEUA7 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRA7 45 " --> pdb=" O VALA7 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUA7 9 " --> pdb=" O ILEA7 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEA7 80 " --> pdb=" O LEUA7 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N META7 11 " --> pdb=" O ALAA7 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAA7 78 " --> pdb=" O META7 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUA7 13 " --> pdb=" O VALA7 76 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'A8' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALA8 26 " --> pdb=" O GLUA8 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRA8 9 " --> pdb=" O LEUA8 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUA8 24 " --> pdb=" O THRA8 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALA8 37 " --> pdb=" O LEUA8 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEA8 73 " --> pdb=" O VALA8 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALA8 39 " --> pdb=" O ILEA8 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYA8 75 " --> pdb=" O VALA8 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEA8 73 " --> pdb=" O VALA8 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALA8 53 " --> pdb=" O ILEA8 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYA8 75 " --> pdb=" O LEUA8 51 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'A9' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUA9 49 " --> pdb=" O VALA9 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGA9 38 " --> pdb=" O THRA9 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRA9 47 " --> pdb=" O ARGA9 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEA9 40 " --> pdb=" O TYRA9 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRA9 45 " --> pdb=" O PHEA9 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGA9 15 " --> pdb=" O LEUA9 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUA9 75 " --> pdb=" O ARGA9 15 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'BA' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBA 35 " --> pdb=" O ARGBA 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGBA 51 " --> pdb=" O LEUBA 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBA 37 " --> pdb=" O LEUBA 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBA 45 " --> pdb=" O VALBA 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBA 9 " --> pdb=" O ILEBA 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBA 80 " --> pdb=" O LEUBA 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBA 11 " --> pdb=" O ALABA 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALABA 78 " --> pdb=" O METBA 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBA 13 " --> pdb=" O VALBA 76 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'BB' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBB 26 " --> pdb=" O GLUBB 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBB 9 " --> pdb=" O LEUBB 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUBB 24 " --> pdb=" O THRBB 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALBB 37 " --> pdb=" O LEUBB 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBB 73 " --> pdb=" O VALBB 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBB 39 " --> pdb=" O ILEBB 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBB 75 " --> pdb=" O VALBB 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBB 73 " --> pdb=" O VALBB 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBB 53 " --> pdb=" O ILEBB 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBB 75 " --> pdb=" O LEUBB 51 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'BC' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUBC 49 " --> pdb=" O VALBC 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBC 38 " --> pdb=" O THRBC 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBC 47 " --> pdb=" O ARGBC 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBC 40 " --> pdb=" O TYRBC 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRBC 45 " --> pdb=" O PHEBC 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGBC 15 " --> pdb=" O LEUBC 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUBC 75 " --> pdb=" O ARGBC 15 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'BD' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBD 35 " --> pdb=" O ARGBD 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGBD 51 " --> pdb=" O LEUBD 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBD 37 " --> pdb=" O LEUBD 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRBD 45 " --> pdb=" O VALBD 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBD 9 " --> pdb=" O ILEBD 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEBD 80 " --> pdb=" O LEUBD 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBD 11 " --> pdb=" O ALABD 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALABD 78 " --> pdb=" O METBD 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUBD 13 " --> pdb=" O VALBD 76 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'BE' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBE 26 " --> pdb=" O GLUBE 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRBE 9 " --> pdb=" O LEUBE 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBE 24 " --> pdb=" O THRBE 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBE 37 " --> pdb=" O LEUBE 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILEBE 73 " --> pdb=" O VALBE 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALBE 39 " --> pdb=" O ILEBE 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBE 75 " --> pdb=" O VALBE 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBE 73 " --> pdb=" O VALBE 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBE 53 " --> pdb=" O ILEBE 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYBE 75 " --> pdb=" O LEUBE 51 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'BF' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBF 49 " --> pdb=" O VALBF 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBF 38 " --> pdb=" O THRBF 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBF 47 " --> pdb=" O ARGBF 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBF 40 " --> pdb=" O TYRBF 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRBF 45 " --> pdb=" O PHEBF 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGBF 15 " --> pdb=" O LEUBF 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUBF 75 " --> pdb=" O ARGBF 15 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'BG' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUBG 35 " --> pdb=" O ARGBG 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBG 51 " --> pdb=" O LEUBG 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBG 37 " --> pdb=" O LEUBG 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBG 45 " --> pdb=" O VALBG 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUBG 9 " --> pdb=" O ILEBG 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBG 80 " --> pdb=" O LEUBG 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBG 11 " --> pdb=" O ALABG 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABG 78 " --> pdb=" O METBG 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBG 13 " --> pdb=" O VALBG 76 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'BH' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBH 26 " --> pdb=" O GLUBH 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRBH 9 " --> pdb=" O LEUBH 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBH 24 " --> pdb=" O THRBH 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBH 37 " --> pdb=" O LEUBH 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILEBH 73 " --> pdb=" O VALBH 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALBH 39 " --> pdb=" O ILEBH 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBH 75 " --> pdb=" O VALBH 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBH 73 " --> pdb=" O VALBH 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBH 53 " --> pdb=" O ILEBH 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYBH 75 " --> pdb=" O LEUBH 51 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'BI' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBI 49 " --> pdb=" O VALBI 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBI 38 " --> pdb=" O THRBI 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBI 47 " --> pdb=" O ARGBI 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBI 40 " --> pdb=" O TYRBI 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRBI 45 " --> pdb=" O PHEBI 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGBI 15 " --> pdb=" O LEUBI 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUBI 75 " --> pdb=" O ARGBI 15 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'BJ' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUBJ 35 " --> pdb=" O ARGBJ 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBJ 51 " --> pdb=" O LEUBJ 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBJ 37 " --> pdb=" O LEUBJ 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBJ 45 " --> pdb=" O VALBJ 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUBJ 9 " --> pdb=" O ILEBJ 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBJ 80 " --> pdb=" O LEUBJ 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBJ 11 " --> pdb=" O ALABJ 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABJ 78 " --> pdb=" O METBJ 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBJ 13 " --> pdb=" O VALBJ 76 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'BK' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBK 26 " --> pdb=" O GLUBK 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRBK 9 " --> pdb=" O LEUBK 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBK 24 " --> pdb=" O THRBK 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBK 37 " --> pdb=" O LEUBK 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILEBK 73 " --> pdb=" O VALBK 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALBK 39 " --> pdb=" O ILEBK 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBK 75 " --> pdb=" O VALBK 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBK 73 " --> pdb=" O VALBK 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBK 53 " --> pdb=" O ILEBK 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYBK 75 " --> pdb=" O LEUBK 51 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'BL' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBL 49 " --> pdb=" O VALBL 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBL 38 " --> pdb=" O THRBL 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBL 47 " --> pdb=" O ARGBL 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBL 40 " --> pdb=" O TYRBL 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRBL 45 " --> pdb=" O PHEBL 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGBL 15 " --> pdb=" O LEUBL 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUBL 75 " --> pdb=" O ARGBL 15 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 'BM' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUBM 35 " --> pdb=" O ARGBM 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBM 51 " --> pdb=" O LEUBM 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBM 37 " --> pdb=" O LEUBM 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBM 45 " --> pdb=" O VALBM 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUBM 9 " --> pdb=" O ILEBM 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBM 80 " --> pdb=" O LEUBM 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBM 11 " --> pdb=" O ALABM 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABM 78 " --> pdb=" O METBM 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBM 13 " --> pdb=" O VALBM 76 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'BN' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALBN 26 " --> pdb=" O GLUBN 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBN 9 " --> pdb=" O LEUBN 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBN 24 " --> pdb=" O THRBN 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBN 37 " --> pdb=" O LEUBN 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBN 73 " --> pdb=" O VALBN 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBN 39 " --> pdb=" O ILEBN 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBN 75 " --> pdb=" O VALBN 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEBN 73 " --> pdb=" O VALBN 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALBN 53 " --> pdb=" O ILEBN 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBN 75 " --> pdb=" O LEUBN 51 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'BO' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBO 49 " --> pdb=" O VALBO 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBO 38 " --> pdb=" O THRBO 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBO 47 " --> pdb=" O ARGBO 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBO 40 " --> pdb=" O TYRBO 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRBO 45 " --> pdb=" O PHEBO 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGBO 15 " --> pdb=" O LEUBO 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUBO 75 " --> pdb=" O ARGBO 15 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'BP' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBP 35 " --> pdb=" O ARGBP 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBP 51 " --> pdb=" O LEUBP 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYBP 37 " --> pdb=" O LEUBP 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBP 45 " --> pdb=" O VALBP 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBP 9 " --> pdb=" O ILEBP 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBP 80 " --> pdb=" O LEUBP 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBP 11 " --> pdb=" O ALABP 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABP 78 " --> pdb=" O METBP 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBP 13 " --> pdb=" O VALBP 76 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'BQ' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALBQ 26 " --> pdb=" O GLUBQ 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBQ 9 " --> pdb=" O LEUBQ 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBQ 24 " --> pdb=" O THRBQ 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBQ 37 " --> pdb=" O LEUBQ 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBQ 73 " --> pdb=" O VALBQ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBQ 39 " --> pdb=" O ILEBQ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBQ 75 " --> pdb=" O VALBQ 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEBQ 73 " --> pdb=" O VALBQ 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALBQ 53 " --> pdb=" O ILEBQ 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBQ 75 " --> pdb=" O LEUBQ 51 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'BR' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBR 49 " --> pdb=" O VALBR 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBR 38 " --> pdb=" O THRBR 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBR 47 " --> pdb=" O ARGBR 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBR 40 " --> pdb=" O TYRBR 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRBR 45 " --> pdb=" O PHEBR 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGBR 15 " --> pdb=" O LEUBR 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUBR 75 " --> pdb=" O ARGBR 15 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'BS' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBS 35 " --> pdb=" O ARGBS 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBS 51 " --> pdb=" O LEUBS 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYBS 37 " --> pdb=" O LEUBS 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBS 45 " --> pdb=" O VALBS 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBS 9 " --> pdb=" O ILEBS 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBS 80 " --> pdb=" O LEUBS 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBS 11 " --> pdb=" O ALABS 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABS 78 " --> pdb=" O METBS 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBS 13 " --> pdb=" O VALBS 76 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'BT' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALBT 26 " --> pdb=" O GLUBT 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBT 9 " --> pdb=" O LEUBT 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBT 24 " --> pdb=" O THRBT 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBT 37 " --> pdb=" O LEUBT 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBT 73 " --> pdb=" O VALBT 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBT 39 " --> pdb=" O ILEBT 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBT 75 " --> pdb=" O VALBT 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEBT 73 " --> pdb=" O VALBT 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALBT 53 " --> pdb=" O ILEBT 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBT 75 " --> pdb=" O LEUBT 51 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'BU' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUBU 49 " --> pdb=" O VALBU 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBU 38 " --> pdb=" O THRBU 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBU 47 " --> pdb=" O ARGBU 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBU 40 " --> pdb=" O TYRBU 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRBU 45 " --> pdb=" O PHEBU 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGBU 15 " --> pdb=" O LEUBU 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUBU 75 " --> pdb=" O ARGBU 15 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'BV' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBV 35 " --> pdb=" O ARGBV 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGBV 51 " --> pdb=" O LEUBV 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYBV 37 " --> pdb=" O LEUBV 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBV 45 " --> pdb=" O VALBV 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBV 9 " --> pdb=" O ILEBV 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBV 80 " --> pdb=" O LEUBV 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBV 11 " --> pdb=" O ALABV 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALABV 78 " --> pdb=" O METBV 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBV 13 " --> pdb=" O VALBV 76 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain 'BW' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBW 26 " --> pdb=" O GLUBW 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBW 9 " --> pdb=" O LEUBW 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUBW 24 " --> pdb=" O THRBW 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALBW 37 " --> pdb=" O LEUBW 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBW 73 " --> pdb=" O VALBW 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBW 39 " --> pdb=" O ILEBW 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBW 75 " --> pdb=" O VALBW 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBW 73 " --> pdb=" O VALBW 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBW 53 " --> pdb=" O ILEBW 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBW 75 " --> pdb=" O LEUBW 51 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'BX' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUBX 49 " --> pdb=" O VALBX 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGBX 38 " --> pdb=" O THRBX 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRBX 47 " --> pdb=" O ARGBX 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEBX 40 " --> pdb=" O TYRBX 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRBX 45 " --> pdb=" O PHEBX 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGBX 15 " --> pdb=" O LEUBX 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUBX 75 " --> pdb=" O ARGBX 15 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'BY' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUBY 35 " --> pdb=" O ARGBY 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGBY 51 " --> pdb=" O LEUBY 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYBY 37 " --> pdb=" O LEUBY 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRBY 45 " --> pdb=" O VALBY 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUBY 9 " --> pdb=" O ILEBY 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEBY 80 " --> pdb=" O LEUBY 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METBY 11 " --> pdb=" O ALABY 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALABY 78 " --> pdb=" O METBY 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUBY 13 " --> pdb=" O VALBY 76 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'BZ' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALBZ 26 " --> pdb=" O GLUBZ 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRBZ 9 " --> pdb=" O LEUBZ 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUBZ 24 " --> pdb=" O THRBZ 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALBZ 37 " --> pdb=" O LEUBZ 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEBZ 73 " --> pdb=" O VALBZ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALBZ 39 " --> pdb=" O ILEBZ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYBZ 75 " --> pdb=" O VALBZ 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEBZ 73 " --> pdb=" O VALBZ 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALBZ 53 " --> pdb=" O ILEBZ 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYBZ 75 " --> pdb=" O LEUBZ 51 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'B0' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUB0 49 " --> pdb=" O VALB0 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGB0 38 " --> pdb=" O THRB0 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRB0 47 " --> pdb=" O ARGB0 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEB0 40 " --> pdb=" O TYRB0 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRB0 45 " --> pdb=" O PHEB0 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGB0 15 " --> pdb=" O LEUB0 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUB0 75 " --> pdb=" O ARGB0 15 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain 'B1' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUB1 35 " --> pdb=" O ARGB1 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGB1 51 " --> pdb=" O LEUB1 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYB1 37 " --> pdb=" O LEUB1 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRB1 45 " --> pdb=" O VALB1 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUB1 9 " --> pdb=" O ILEB1 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEB1 80 " --> pdb=" O LEUB1 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METB1 11 " --> pdb=" O ALAB1 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAB1 78 " --> pdb=" O METB1 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUB1 13 " --> pdb=" O VALB1 76 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'B2' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALB2 26 " --> pdb=" O GLUB2 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRB2 9 " --> pdb=" O LEUB2 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUB2 24 " --> pdb=" O THRB2 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALB2 37 " --> pdb=" O LEUB2 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEB2 73 " --> pdb=" O VALB2 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALB2 39 " --> pdb=" O ILEB2 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYB2 75 " --> pdb=" O VALB2 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEB2 73 " --> pdb=" O VALB2 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALB2 53 " --> pdb=" O ILEB2 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYB2 75 " --> pdb=" O LEUB2 51 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'B3' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUB3 49 " --> pdb=" O VALB3 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGB3 38 " --> pdb=" O THRB3 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRB3 47 " --> pdb=" O ARGB3 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEB3 40 " --> pdb=" O TYRB3 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRB3 45 " --> pdb=" O PHEB3 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGB3 15 " --> pdb=" O LEUB3 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUB3 75 " --> pdb=" O ARGB3 15 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'B4' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUB4 35 " --> pdb=" O ARGB4 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGB4 51 " --> pdb=" O LEUB4 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYB4 37 " --> pdb=" O LEUB4 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRB4 45 " --> pdb=" O VALB4 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUB4 9 " --> pdb=" O ILEB4 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEB4 80 " --> pdb=" O LEUB4 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METB4 11 " --> pdb=" O ALAB4 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAB4 78 " --> pdb=" O METB4 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUB4 13 " --> pdb=" O VALB4 76 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'B5' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALB5 26 " --> pdb=" O GLUB5 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRB5 9 " --> pdb=" O LEUB5 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUB5 24 " --> pdb=" O THRB5 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALB5 37 " --> pdb=" O LEUB5 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILEB5 73 " --> pdb=" O VALB5 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALB5 39 " --> pdb=" O ILEB5 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYB5 75 " --> pdb=" O VALB5 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEB5 73 " --> pdb=" O VALB5 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALB5 53 " --> pdb=" O ILEB5 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYB5 75 " --> pdb=" O LEUB5 51 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain 'B6' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUB6 49 " --> pdb=" O VALB6 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGB6 38 " --> pdb=" O THRB6 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRB6 47 " --> pdb=" O ARGB6 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEB6 40 " --> pdb=" O TYRB6 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRB6 45 " --> pdb=" O PHEB6 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGB6 15 " --> pdb=" O LEUB6 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUB6 75 " --> pdb=" O ARGB6 15 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'B7' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUB7 35 " --> pdb=" O ARGB7 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGB7 51 " --> pdb=" O LEUB7 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYB7 37 " --> pdb=" O LEUB7 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRB7 45 " --> pdb=" O VALB7 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUB7 9 " --> pdb=" O ILEB7 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEB7 80 " --> pdb=" O LEUB7 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METB7 11 " --> pdb=" O ALAB7 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAB7 78 " --> pdb=" O METB7 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUB7 13 " --> pdb=" O VALB7 76 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'B8' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALB8 26 " --> pdb=" O GLUB8 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRB8 9 " --> pdb=" O LEUB8 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUB8 24 " --> pdb=" O THRB8 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALB8 37 " --> pdb=" O LEUB8 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILEB8 73 " --> pdb=" O VALB8 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALB8 39 " --> pdb=" O ILEB8 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYB8 75 " --> pdb=" O VALB8 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEB8 73 " --> pdb=" O VALB8 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALB8 53 " --> pdb=" O ILEB8 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYB8 75 " --> pdb=" O LEUB8 51 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain 'B9' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUB9 49 " --> pdb=" O VALB9 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGB9 38 " --> pdb=" O THRB9 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRB9 47 " --> pdb=" O ARGB9 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEB9 40 " --> pdb=" O TYRB9 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRB9 45 " --> pdb=" O PHEB9 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGB9 15 " --> pdb=" O LEUB9 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUB9 75 " --> pdb=" O ARGB9 15 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain 'CA' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUCA 35 " --> pdb=" O ARGCA 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGCA 51 " --> pdb=" O LEUCA 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCA 37 " --> pdb=" O LEUCA 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCA 45 " --> pdb=" O VALCA 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUCA 9 " --> pdb=" O ILECA 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECA 80 " --> pdb=" O LEUCA 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCA 11 " --> pdb=" O ALACA 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALACA 78 " --> pdb=" O METCA 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCA 13 " --> pdb=" O VALCA 76 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain 'CB' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCB 26 " --> pdb=" O GLUCB 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRCB 9 " --> pdb=" O LEUCB 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUCB 24 " --> pdb=" O THRCB 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALCB 37 " --> pdb=" O LEUCB 71 " (cutoff:3.500A) removed outlier: 7.765A pdb=" N ILECB 73 " --> pdb=" O VALCB 37 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N VALCB 39 " --> pdb=" O ILECB 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCB 75 " --> pdb=" O VALCB 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILECB 73 " --> pdb=" O VALCB 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALCB 53 " --> pdb=" O ILECB 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYCB 75 " --> pdb=" O LEUCB 51 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain 'CC' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUCC 49 " --> pdb=" O VALCC 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCC 38 " --> pdb=" O THRCC 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCC 47 " --> pdb=" O ARGCC 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECC 40 " --> pdb=" O TYRCC 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRCC 45 " --> pdb=" O PHECC 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCC 15 " --> pdb=" O LEUCC 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUCC 75 " --> pdb=" O ARGCC 15 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain 'CD' and resid 34 through 42 removed outlier: 5.636A pdb=" N LEUCD 35 " --> pdb=" O ARGCD 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGCD 51 " --> pdb=" O LEUCD 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCD 37 " --> pdb=" O LEUCD 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCD 45 " --> pdb=" O VALCD 41 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N LEUCD 9 " --> pdb=" O ILECD 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECD 80 " --> pdb=" O LEUCD 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCD 11 " --> pdb=" O ALACD 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALACD 78 " --> pdb=" O METCD 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCD 13 " --> pdb=" O VALCD 76 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain 'CE' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCE 26 " --> pdb=" O GLUCE 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRCE 9 " --> pdb=" O LEUCE 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUCE 24 " --> pdb=" O THRCE 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALCE 37 " --> pdb=" O LEUCE 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILECE 73 " --> pdb=" O VALCE 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCE 39 " --> pdb=" O ILECE 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCE 75 " --> pdb=" O VALCE 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILECE 73 " --> pdb=" O VALCE 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALCE 53 " --> pdb=" O ILECE 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYCE 75 " --> pdb=" O LEUCE 51 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain 'CF' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCF 49 " --> pdb=" O VALCF 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCF 38 " --> pdb=" O THRCF 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRCF 47 " --> pdb=" O ARGCF 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHECF 40 " --> pdb=" O TYRCF 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRCF 45 " --> pdb=" O PHECF 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCF 15 " --> pdb=" O LEUCF 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUCF 75 " --> pdb=" O ARGCF 15 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain 'CG' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCG 35 " --> pdb=" O ARGCG 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCG 51 " --> pdb=" O LEUCG 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYCG 37 " --> pdb=" O LEUCG 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCG 45 " --> pdb=" O VALCG 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCG 9 " --> pdb=" O ILECG 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECG 80 " --> pdb=" O LEUCG 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCG 11 " --> pdb=" O ALACG 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACG 78 " --> pdb=" O METCG 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCG 13 " --> pdb=" O VALCG 76 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain 'CH' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCH 26 " --> pdb=" O GLUCH 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCH 9 " --> pdb=" O LEUCH 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUCH 24 " --> pdb=" O THRCH 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALCH 37 " --> pdb=" O LEUCH 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECH 73 " --> pdb=" O VALCH 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCH 39 " --> pdb=" O ILECH 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCH 75 " --> pdb=" O VALCH 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILECH 73 " --> pdb=" O VALCH 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALCH 53 " --> pdb=" O ILECH 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCH 75 " --> pdb=" O LEUCH 51 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain 'CI' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCI 49 " --> pdb=" O VALCI 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCI 38 " --> pdb=" O THRCI 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCI 47 " --> pdb=" O ARGCI 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECI 40 " --> pdb=" O TYRCI 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRCI 45 " --> pdb=" O PHECI 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCI 15 " --> pdb=" O LEUCI 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUCI 75 " --> pdb=" O ARGCI 15 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain 'CJ' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCJ 35 " --> pdb=" O ARGCJ 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCJ 51 " --> pdb=" O LEUCJ 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCJ 37 " --> pdb=" O LEUCJ 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCJ 45 " --> pdb=" O VALCJ 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCJ 9 " --> pdb=" O ILECJ 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECJ 80 " --> pdb=" O LEUCJ 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCJ 11 " --> pdb=" O ALACJ 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACJ 78 " --> pdb=" O METCJ 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCJ 13 " --> pdb=" O VALCJ 76 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'CK' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCK 26 " --> pdb=" O GLUCK 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCK 9 " --> pdb=" O LEUCK 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUCK 24 " --> pdb=" O THRCK 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALCK 37 " --> pdb=" O LEUCK 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECK 73 " --> pdb=" O VALCK 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCK 39 " --> pdb=" O ILECK 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCK 75 " --> pdb=" O VALCK 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILECK 73 " --> pdb=" O VALCK 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALCK 53 " --> pdb=" O ILECK 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCK 75 " --> pdb=" O LEUCK 51 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'CL' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCL 49 " --> pdb=" O VALCL 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCL 38 " --> pdb=" O THRCL 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCL 47 " --> pdb=" O ARGCL 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECL 40 " --> pdb=" O TYRCL 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRCL 45 " --> pdb=" O PHECL 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCL 15 " --> pdb=" O LEUCL 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUCL 75 " --> pdb=" O ARGCL 15 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'CM' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCM 35 " --> pdb=" O ARGCM 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCM 51 " --> pdb=" O LEUCM 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCM 37 " --> pdb=" O LEUCM 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRCM 45 " --> pdb=" O VALCM 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCM 9 " --> pdb=" O ILECM 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILECM 80 " --> pdb=" O LEUCM 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCM 11 " --> pdb=" O ALACM 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACM 78 " --> pdb=" O METCM 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUCM 13 " --> pdb=" O VALCM 76 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'CN' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCN 26 " --> pdb=" O GLUCN 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCN 9 " --> pdb=" O LEUCN 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUCN 24 " --> pdb=" O THRCN 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALCN 37 " --> pdb=" O LEUCN 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECN 73 " --> pdb=" O VALCN 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCN 39 " --> pdb=" O ILECN 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCN 75 " --> pdb=" O VALCN 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILECN 73 " --> pdb=" O VALCN 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALCN 53 " --> pdb=" O ILECN 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCN 75 " --> pdb=" O LEUCN 51 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'CO' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCO 49 " --> pdb=" O VALCO 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCO 38 " --> pdb=" O THRCO 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCO 47 " --> pdb=" O ARGCO 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECO 40 " --> pdb=" O TYRCO 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRCO 45 " --> pdb=" O PHECO 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCO 15 " --> pdb=" O LEUCO 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUCO 75 " --> pdb=" O ARGCO 15 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'CP' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCP 35 " --> pdb=" O ARGCP 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCP 51 " --> pdb=" O LEUCP 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCP 37 " --> pdb=" O LEUCP 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCP 45 " --> pdb=" O VALCP 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCP 9 " --> pdb=" O ILECP 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECP 80 " --> pdb=" O LEUCP 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCP 11 " --> pdb=" O ALACP 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACP 78 " --> pdb=" O METCP 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCP 13 " --> pdb=" O VALCP 76 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'CQ' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCQ 26 " --> pdb=" O GLUCQ 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCQ 9 " --> pdb=" O LEUCQ 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUCQ 24 " --> pdb=" O THRCQ 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALCQ 37 " --> pdb=" O LEUCQ 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECQ 73 " --> pdb=" O VALCQ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCQ 39 " --> pdb=" O ILECQ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCQ 75 " --> pdb=" O VALCQ 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILECQ 73 " --> pdb=" O VALCQ 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALCQ 53 " --> pdb=" O ILECQ 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCQ 75 " --> pdb=" O LEUCQ 51 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'CR' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCR 49 " --> pdb=" O VALCR 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCR 38 " --> pdb=" O THRCR 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCR 47 " --> pdb=" O ARGCR 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECR 40 " --> pdb=" O TYRCR 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRCR 45 " --> pdb=" O PHECR 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCR 15 " --> pdb=" O LEUCR 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUCR 75 " --> pdb=" O ARGCR 15 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'CS' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCS 35 " --> pdb=" O ARGCS 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCS 51 " --> pdb=" O LEUCS 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYCS 37 " --> pdb=" O LEUCS 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRCS 45 " --> pdb=" O VALCS 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCS 9 " --> pdb=" O ILECS 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILECS 80 " --> pdb=" O LEUCS 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCS 11 " --> pdb=" O ALACS 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACS 78 " --> pdb=" O METCS 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUCS 13 " --> pdb=" O VALCS 76 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'CT' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALCT 26 " --> pdb=" O GLUCT 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRCT 9 " --> pdb=" O LEUCT 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUCT 24 " --> pdb=" O THRCT 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALCT 37 " --> pdb=" O LEUCT 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILECT 73 " --> pdb=" O VALCT 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCT 39 " --> pdb=" O ILECT 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCT 75 " --> pdb=" O VALCT 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILECT 73 " --> pdb=" O VALCT 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALCT 53 " --> pdb=" O ILECT 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYCT 75 " --> pdb=" O LEUCT 51 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'CU' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUCU 49 " --> pdb=" O VALCU 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCU 38 " --> pdb=" O THRCU 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRCU 47 " --> pdb=" O ARGCU 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHECU 40 " --> pdb=" O TYRCU 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRCU 45 " --> pdb=" O PHECU 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGCU 15 " --> pdb=" O LEUCU 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUCU 75 " --> pdb=" O ARGCU 15 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'CV' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCV 35 " --> pdb=" O ARGCV 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGCV 51 " --> pdb=" O LEUCV 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYCV 37 " --> pdb=" O LEUCV 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCV 45 " --> pdb=" O VALCV 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCV 9 " --> pdb=" O ILECV 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECV 80 " --> pdb=" O LEUCV 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCV 11 " --> pdb=" O ALACV 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALACV 78 " --> pdb=" O METCV 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCV 13 " --> pdb=" O VALCV 76 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'CW' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALCW 26 " --> pdb=" O GLUCW 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCW 9 " --> pdb=" O LEUCW 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUCW 24 " --> pdb=" O THRCW 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALCW 37 " --> pdb=" O LEUCW 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECW 73 " --> pdb=" O VALCW 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCW 39 " --> pdb=" O ILECW 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCW 75 " --> pdb=" O VALCW 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILECW 73 " --> pdb=" O VALCW 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALCW 53 " --> pdb=" O ILECW 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCW 75 " --> pdb=" O LEUCW 51 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'CX' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUCX 49 " --> pdb=" O VALCX 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGCX 38 " --> pdb=" O THRCX 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRCX 47 " --> pdb=" O ARGCX 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHECX 40 " --> pdb=" O TYRCX 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRCX 45 " --> pdb=" O PHECX 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGCX 15 " --> pdb=" O LEUCX 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUCX 75 " --> pdb=" O ARGCX 15 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'CY' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUCY 35 " --> pdb=" O ARGCY 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGCY 51 " --> pdb=" O LEUCY 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYCY 37 " --> pdb=" O LEUCY 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRCY 45 " --> pdb=" O VALCY 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUCY 9 " --> pdb=" O ILECY 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILECY 80 " --> pdb=" O LEUCY 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METCY 11 " --> pdb=" O ALACY 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALACY 78 " --> pdb=" O METCY 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUCY 13 " --> pdb=" O VALCY 76 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'CZ' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALCZ 26 " --> pdb=" O GLUCZ 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRCZ 9 " --> pdb=" O LEUCZ 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUCZ 24 " --> pdb=" O THRCZ 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALCZ 37 " --> pdb=" O LEUCZ 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILECZ 73 " --> pdb=" O VALCZ 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALCZ 39 " --> pdb=" O ILECZ 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYCZ 75 " --> pdb=" O VALCZ 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILECZ 73 " --> pdb=" O VALCZ 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALCZ 53 " --> pdb=" O ILECZ 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYCZ 75 " --> pdb=" O LEUCZ 51 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'C0' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUC0 49 " --> pdb=" O VALC0 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGC0 38 " --> pdb=" O THRC0 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRC0 47 " --> pdb=" O ARGC0 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEC0 40 " --> pdb=" O TYRC0 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRC0 45 " --> pdb=" O PHEC0 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGC0 15 " --> pdb=" O LEUC0 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUC0 75 " --> pdb=" O ARGC0 15 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'C1' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUC1 35 " --> pdb=" O ARGC1 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGC1 51 " --> pdb=" O LEUC1 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYC1 37 " --> pdb=" O LEUC1 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRC1 45 " --> pdb=" O VALC1 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUC1 9 " --> pdb=" O ILEC1 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEC1 80 " --> pdb=" O LEUC1 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METC1 11 " --> pdb=" O ALAC1 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAC1 78 " --> pdb=" O METC1 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUC1 13 " --> pdb=" O VALC1 76 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'C2' and resid 2 through 10 removed outlier: 6.747A pdb=" N VALC2 26 " --> pdb=" O GLUC2 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRC2 9 " --> pdb=" O LEUC2 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUC2 24 " --> pdb=" O THRC2 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALC2 37 " --> pdb=" O LEUC2 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEC2 73 " --> pdb=" O VALC2 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALC2 39 " --> pdb=" O ILEC2 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYC2 75 " --> pdb=" O VALC2 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEC2 73 " --> pdb=" O VALC2 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALC2 53 " --> pdb=" O ILEC2 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYC2 75 " --> pdb=" O LEUC2 51 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'C3' and resid 34 through 42 removed outlier: 6.555A pdb=" N LEUC3 49 " --> pdb=" O VALC3 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGC3 38 " --> pdb=" O THRC3 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRC3 47 " --> pdb=" O ARGC3 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEC3 40 " --> pdb=" O TYRC3 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRC3 45 " --> pdb=" O PHEC3 40 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N ARGC3 15 " --> pdb=" O LEUC3 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUC3 75 " --> pdb=" O ARGC3 15 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'C4' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUC4 35 " --> pdb=" O ARGC4 51 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ARGC4 51 " --> pdb=" O LEUC4 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYC4 37 " --> pdb=" O LEUC4 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRC4 45 " --> pdb=" O VALC4 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUC4 9 " --> pdb=" O ILEC4 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEC4 80 " --> pdb=" O LEUC4 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METC4 11 " --> pdb=" O ALAC4 78 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ALAC4 78 " --> pdb=" O METC4 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUC4 13 " --> pdb=" O VALC4 76 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'C5' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALC5 26 " --> pdb=" O GLUC5 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRC5 9 " --> pdb=" O LEUC5 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUC5 24 " --> pdb=" O THRC5 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALC5 37 " --> pdb=" O LEUC5 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEC5 73 " --> pdb=" O VALC5 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALC5 39 " --> pdb=" O ILEC5 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYC5 75 " --> pdb=" O VALC5 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEC5 73 " --> pdb=" O VALC5 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALC5 53 " --> pdb=" O ILEC5 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYC5 75 " --> pdb=" O LEUC5 51 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'C6' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUC6 49 " --> pdb=" O VALC6 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGC6 38 " --> pdb=" O THRC6 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRC6 47 " --> pdb=" O ARGC6 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEC6 40 " --> pdb=" O TYRC6 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRC6 45 " --> pdb=" O PHEC6 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGC6 15 " --> pdb=" O LEUC6 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUC6 75 " --> pdb=" O ARGC6 15 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'C7' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUC7 35 " --> pdb=" O ARGC7 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGC7 51 " --> pdb=" O LEUC7 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYC7 37 " --> pdb=" O LEUC7 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRC7 45 " --> pdb=" O VALC7 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUC7 9 " --> pdb=" O ILEC7 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEC7 80 " --> pdb=" O LEUC7 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METC7 11 " --> pdb=" O ALAC7 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALAC7 78 " --> pdb=" O METC7 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUC7 13 " --> pdb=" O VALC7 76 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'C8' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALC8 26 " --> pdb=" O GLUC8 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRC8 9 " --> pdb=" O LEUC8 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUC8 24 " --> pdb=" O THRC8 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALC8 37 " --> pdb=" O LEUC8 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEC8 73 " --> pdb=" O VALC8 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALC8 39 " --> pdb=" O ILEC8 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYC8 75 " --> pdb=" O VALC8 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEC8 73 " --> pdb=" O VALC8 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALC8 53 " --> pdb=" O ILEC8 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYC8 75 " --> pdb=" O LEUC8 51 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'C9' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUC9 49 " --> pdb=" O VALC9 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGC9 38 " --> pdb=" O THRC9 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRC9 47 " --> pdb=" O ARGC9 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEC9 40 " --> pdb=" O TYRC9 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRC9 45 " --> pdb=" O PHEC9 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGC9 15 " --> pdb=" O LEUC9 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUC9 75 " --> pdb=" O ARGC9 15 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'DA' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUDA 35 " --> pdb=" O ARGDA 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGDA 51 " --> pdb=" O LEUDA 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYDA 37 " --> pdb=" O LEUDA 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRDA 45 " --> pdb=" O VALDA 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUDA 9 " --> pdb=" O ILEDA 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEDA 80 " --> pdb=" O LEUDA 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METDA 11 " --> pdb=" O ALADA 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALADA 78 " --> pdb=" O METDA 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUDA 13 " --> pdb=" O VALDA 76 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'DB' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALDB 26 " --> pdb=" O GLUDB 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRDB 9 " --> pdb=" O LEUDB 24 " (cutoff:3.500A) removed outlier: 7.532A pdb=" N LEUDB 24 " --> pdb=" O THRDB 9 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VALDB 37 " --> pdb=" O LEUDB 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEDB 73 " --> pdb=" O VALDB 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALDB 39 " --> pdb=" O ILEDB 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYDB 75 " --> pdb=" O VALDB 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEDB 73 " --> pdb=" O VALDB 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALDB 53 " --> pdb=" O ILEDB 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYDB 75 " --> pdb=" O LEUDB 51 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'DC' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUDC 49 " --> pdb=" O VALDC 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGDC 38 " --> pdb=" O THRDC 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRDC 47 " --> pdb=" O ARGDC 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEDC 40 " --> pdb=" O TYRDC 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRDC 45 " --> pdb=" O PHEDC 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGDC 15 " --> pdb=" O LEUDC 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUDC 75 " --> pdb=" O ARGDC 15 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'DD' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUDD 35 " --> pdb=" O ARGDD 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGDD 51 " --> pdb=" O LEUDD 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYDD 37 " --> pdb=" O LEUDD 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRDD 45 " --> pdb=" O VALDD 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUDD 9 " --> pdb=" O ILEDD 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEDD 80 " --> pdb=" O LEUDD 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METDD 11 " --> pdb=" O ALADD 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALADD 78 " --> pdb=" O METDD 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUDD 13 " --> pdb=" O VALDD 76 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'DE' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALDE 26 " --> pdb=" O GLUDE 7 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N THRDE 9 " --> pdb=" O LEUDE 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUDE 24 " --> pdb=" O THRDE 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALDE 37 " --> pdb=" O LEUDE 71 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ILEDE 73 " --> pdb=" O VALDE 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALDE 39 " --> pdb=" O ILEDE 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYDE 75 " --> pdb=" O VALDE 39 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ILEDE 73 " --> pdb=" O VALDE 53 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N VALDE 53 " --> pdb=" O ILEDE 73 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLYDE 75 " --> pdb=" O LEUDE 51 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'DF' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUDF 49 " --> pdb=" O VALDF 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGDF 38 " --> pdb=" O THRDF 47 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N THRDF 47 " --> pdb=" O ARGDF 38 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHEDF 40 " --> pdb=" O TYRDF 45 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N TYRDF 45 " --> pdb=" O PHEDF 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGDF 15 " --> pdb=" O LEUDF 75 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEUDF 75 " --> pdb=" O ARGDF 15 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'DG' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUDG 35 " --> pdb=" O ARGDG 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGDG 51 " --> pdb=" O LEUDG 35 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLYDG 37 " --> pdb=" O LEUDG 49 " (cutoff:3.500A) removed outlier: 6.308A pdb=" N TYRDG 45 " --> pdb=" O VALDG 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUDG 9 " --> pdb=" O ILEDG 80 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N ILEDG 80 " --> pdb=" O LEUDG 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METDG 11 " --> pdb=" O ALADG 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALADG 78 " --> pdb=" O METDG 11 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N GLUDG 13 " --> pdb=" O VALDG 76 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'DH' and resid 2 through 10 removed outlier: 6.746A pdb=" N VALDH 26 " --> pdb=" O GLUDH 7 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N THRDH 9 " --> pdb=" O LEUDH 24 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N LEUDH 24 " --> pdb=" O THRDH 9 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VALDH 37 " --> pdb=" O LEUDH 71 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ILEDH 73 " --> pdb=" O VALDH 37 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N VALDH 39 " --> pdb=" O ILEDH 73 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLYDH 75 " --> pdb=" O VALDH 39 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILEDH 73 " --> pdb=" O VALDH 53 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N VALDH 53 " --> pdb=" O ILEDH 73 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLYDH 75 " --> pdb=" O LEUDH 51 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'DI' and resid 34 through 42 removed outlier: 6.556A pdb=" N LEUDI 49 " --> pdb=" O VALDI 36 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARGDI 38 " --> pdb=" O THRDI 47 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N THRDI 47 " --> pdb=" O ARGDI 38 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHEDI 40 " --> pdb=" O TYRDI 45 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYRDI 45 " --> pdb=" O PHEDI 40 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N ARGDI 15 " --> pdb=" O LEUDI 75 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEUDI 75 " --> pdb=" O ARGDI 15 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'DJ' and resid 34 through 42 removed outlier: 5.637A pdb=" N LEUDJ 35 " --> pdb=" O ARGDJ 51 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ARGDJ 51 " --> pdb=" O LEUDJ 35 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLYDJ 37 " --> pdb=" O LEUDJ 49 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N TYRDJ 45 " --> pdb=" O VALDJ 41 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N LEUDJ 9 " --> pdb=" O ILEDJ 80 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N ILEDJ 80 " --> pdb=" O LEUDJ 9 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N METDJ 11 " --> pdb=" O ALADJ 78 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ALADJ 78 " --> pdb=" O METDJ 11 " (cutoff:3.500A) removed outlier: 6.316A pdb=" N GLUDJ 13 " --> pdb=" O VALDJ 76 " (cutoff:3.500A) 5880 hydrogen bonds defined for protein. 15660 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: 68.41 Time building geometry restraints manager: 35.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 40320 1.34 - 1.46: 18900 1.46 - 1.57: 56460 1.57 - 1.69: 0 1.69 - 1.81: 1080 Bond restraints: 116760 Sorted by residual: bond pdb=" CA ARG h 83 " pdb=" C ARG h 83 " ideal model delta sigma weight residual 1.524 1.511 0.013 1.27e-02 6.20e+03 1.12e+00 bond pdb=" CA ARGBI 83 " pdb=" C ARGBI 83 " ideal model delta sigma weight residual 1.524 1.511 0.013 1.27e-02 6.20e+03 1.12e+00 bond pdb=" CA ARGCC 83 " pdb=" C ARGCC 83 " ideal model delta sigma weight residual 1.524 1.511 0.013 1.27e-02 6.20e+03 1.12e+00 bond pdb=" CA ARG N 83 " pdb=" C ARG N 83 " ideal model delta sigma weight residual 1.524 1.511 0.013 1.27e-02 6.20e+03 1.12e+00 bond pdb=" CA ARG k 83 " pdb=" C ARG k 83 " ideal model delta sigma weight residual 1.524 1.511 0.013 1.27e-02 6.20e+03 1.12e+00 ... (remaining 116755 not shown) Histogram of bond angle deviations from ideal: 99.93 - 106.74: 3540 106.74 - 113.55: 67368 113.55 - 120.37: 39180 120.37 - 127.18: 47112 127.18 - 134.00: 1260 Bond angle restraints: 158460 Sorted by residual: angle pdb=" N GLYCG 74 " pdb=" CA GLYCG 74 " pdb=" C GLYCG 74 " ideal model delta sigma weight residual 111.85 115.35 -3.50 1.20e+00 6.94e-01 8.48e+00 angle pdb=" N GLYDA 74 " pdb=" CA GLYDA 74 " pdb=" C GLYDA 74 " ideal model delta sigma weight residual 111.85 115.35 -3.50 1.20e+00 6.94e-01 8.48e+00 angle pdb=" N GLYA1 74 " pdb=" CA GLYA1 74 " pdb=" C GLYA1 74 " ideal model delta sigma weight residual 111.85 115.35 -3.50 1.20e+00 6.94e-01 8.48e+00 angle pdb=" N GLYAS 74 " pdb=" CA GLYAS 74 " pdb=" C GLYAS 74 " ideal model delta sigma weight residual 111.85 115.35 -3.50 1.20e+00 6.94e-01 8.48e+00 angle pdb=" N GLYCV 74 " pdb=" CA GLYCV 74 " pdb=" C GLYCV 74 " ideal model delta sigma weight residual 111.85 115.35 -3.50 1.20e+00 6.94e-01 8.48e+00 ... (remaining 158455 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.35: 62160 17.35 - 34.71: 6000 34.71 - 52.06: 1560 52.06 - 69.41: 360 69.41 - 86.76: 180 Dihedral angle restraints: 70260 sinusoidal: 26280 harmonic: 43980 Sorted by residual: dihedral pdb=" CA ARGAM 15 " pdb=" CB ARGAM 15 " pdb=" CG ARGAM 15 " pdb=" CD ARGAM 15 " ideal model delta sinusoidal sigma weight residual -60.00 -119.11 59.11 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA ARGC4 15 " pdb=" CB ARGC4 15 " pdb=" CG ARGC4 15 " pdb=" CD ARGC4 15 " ideal model delta sinusoidal sigma weight residual -60.00 -119.11 59.11 3 1.50e+01 4.44e-03 9.48e+00 dihedral pdb=" CA ARG X 15 " pdb=" CB ARG X 15 " pdb=" CG ARG X 15 " pdb=" CD ARG X 15 " ideal model delta sinusoidal sigma weight residual -60.00 -119.11 59.11 3 1.50e+01 4.44e-03 9.48e+00 ... (remaining 70257 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 11436 0.026 - 0.053: 4656 0.053 - 0.079: 1068 0.079 - 0.105: 1356 0.105 - 0.131: 444 Chirality restraints: 18960 Sorted by residual: chirality pdb=" CA ILEB9 80 " pdb=" N ILEB9 80 " pdb=" C ILEB9 80 " pdb=" CB ILEB9 80 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.31e-01 chirality pdb=" CA ILEBL 80 " pdb=" N ILEBL 80 " pdb=" C ILEBL 80 " pdb=" CB ILEBL 80 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.31e-01 chirality pdb=" CA ILEBF 80 " pdb=" N ILEBF 80 " pdb=" C ILEBF 80 " pdb=" CB ILEBF 80 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.31e-01 ... (remaining 18957 not shown) Planarity restraints: 20760 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALAC2 33 " 0.019 5.00e-02 4.00e+02 2.83e-02 1.28e+00 pdb=" N PROC2 34 " -0.049 5.00e-02 4.00e+02 pdb=" CA PROC2 34 " 0.014 5.00e-02 4.00e+02 pdb=" CD PROC2 34 " 0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALACZ 33 " 0.019 5.00e-02 4.00e+02 2.83e-02 1.28e+00 pdb=" N PROCZ 34 " -0.049 5.00e-02 4.00e+02 pdb=" CA PROCZ 34 " 0.014 5.00e-02 4.00e+02 pdb=" CD PROCZ 34 " 0.016 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA Y 33 " 0.019 5.00e-02 4.00e+02 2.83e-02 1.28e+00 pdb=" N PRO Y 34 " -0.049 5.00e-02 4.00e+02 pdb=" CA PRO Y 34 " 0.014 5.00e-02 4.00e+02 pdb=" CD PRO Y 34 " 0.016 5.00e-02 4.00e+02 ... (remaining 20757 not shown) Histogram of nonbonded interaction distances: 0.38 - 1.28: 420 1.28 - 2.19: 1020 2.19 - 3.09: 77982 3.09 - 4.00: 329016 4.00 - 4.90: 631512 Warning: very small nonbonded interaction distances. Nonbonded interactions: 1039950 Sorted by model distance: nonbonded pdb=" CE2 TYR z 45 " pdb=" NH1 ARGAD 15 " model vdw 0.376 3.420 nonbonded pdb=" CE2 TYRCR 45 " pdb=" NH1 ARGCV 15 " model vdw 0.376 3.420 nonbonded pdb=" CE2 TYRDF 45 " pdb=" NH1 ARGDJ 15 " model vdw 0.376 3.420 nonbonded pdb=" CE2 TYRC6 45 " pdb=" NH1 ARGDA 15 " model vdw 0.376 3.420 nonbonded pdb=" NH1 ARG E 15 " pdb=" CE2 TYR K 45 " model vdw 0.376 3.420 ... (remaining 1039945 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 '0' selection = chain '2' selection = chain '3' selection = chain '5' selection = chain '6' selection = chain '8' selection = chain '9' selection = chain 'A0' selection = chain 'A1' selection = chain 'A3' selection = chain 'A4' selection = chain 'A6' selection = chain 'A7' selection = chain 'A9' selection = chain 'AA' selection = chain 'AC' selection = chain 'AD' selection = chain 'AF' selection = chain 'AG' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AM' selection = chain 'AO' selection = chain 'AP' selection = chain 'AR' selection = chain 'AS' selection = chain 'AU' selection = chain 'AV' selection = chain 'AX' selection = chain 'AY' selection = chain 'B0' selection = chain 'B1' selection = chain 'B3' selection = chain 'B4' selection = chain 'B6' selection = chain 'B7' selection = chain 'B9' selection = chain 'BA' selection = chain 'BC' selection = chain 'BD' selection = chain 'BF' selection = chain 'BG' selection = chain 'BI' selection = chain 'BJ' selection = chain 'BL' selection = chain 'BM' selection = chain 'BO' selection = chain 'BP' selection = chain 'BR' selection = chain 'BS' selection = chain 'BU' selection = chain 'BV' selection = chain 'BX' selection = chain 'BY' selection = chain 'C' selection = chain 'C0' selection = chain 'C1' selection = chain 'C3' selection = chain 'C4' selection = chain 'C6' selection = chain 'C7' selection = chain 'C9' selection = chain 'CA' selection = chain 'CC' selection = chain 'CD' selection = chain 'CF' selection = chain 'CG' selection = chain 'CI' selection = chain 'CJ' selection = chain 'CL' selection = chain 'CM' selection = chain 'CO' selection = chain 'CP' selection = chain 'CR' selection = chain 'CS' selection = chain 'CU' selection = chain 'CV' selection = chain 'CX' selection = chain 'CY' selection = chain 'D' selection = chain 'DA' selection = chain 'DC' selection = chain 'DD' selection = chain 'DF' selection = chain 'DG' selection = chain 'DI' selection = chain 'DJ' selection = chain 'E' selection = chain 'F' selection = chain 'H' selection = chain 'I' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'O' selection = chain 'Q' selection = chain 'R' selection = chain 'T' selection = chain 'U' selection = chain 'W' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'c' selection = chain 'e' selection = chain 'f' selection = chain 'h' selection = chain 'i' selection = chain 'k' selection = chain 'l' selection = chain 'n' selection = chain 'o' selection = chain 'q' selection = chain 'r' selection = chain 't' selection = chain 'u' selection = chain 'w' selection = chain 'x' selection = chain 'z' } ncs_group { reference = chain '1' selection = chain '4' selection = chain '7' selection = chain 'A' selection = chain 'A2' selection = chain 'A5' selection = chain 'A8' selection = chain 'AB' selection = chain 'AE' selection = chain 'AH' selection = chain 'AK' selection = chain 'AN' selection = chain 'AQ' selection = chain 'AT' selection = chain 'AW' selection = chain 'AZ' selection = chain 'B' selection = chain 'B2' selection = chain 'B5' selection = chain 'B8' selection = chain 'BB' selection = chain 'BE' selection = chain 'BH' selection = chain 'BK' selection = chain 'BN' selection = chain 'BQ' selection = chain 'BT' selection = chain 'BW' selection = chain 'BZ' selection = chain 'C2' selection = chain 'C5' selection = chain 'C8' selection = chain 'CB' selection = chain 'CE' selection = chain 'CH' selection = chain 'CK' selection = chain 'CN' selection = chain 'CQ' selection = chain 'CT' selection = chain 'CW' selection = chain 'CZ' selection = chain 'DB' selection = chain 'DE' selection = chain 'DH' selection = chain 'G' selection = chain 'J' selection = chain 'M' selection = chain 'P' selection = chain 'S' selection = chain 'V' selection = chain 'Y' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' selection = chain 'p' selection = chain 's' selection = chain 'v' selection = chain 'y' } 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=0.00 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 17.540 Check model and map are aligned: 1.250 Set scattering table: 0.790 Process input model: 256.430 Find NCS groups from input model: 7.040 Set up NCS constraints: 3.990 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: 0.020 Load rotamer database and sin/cos tables:11.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 302.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8412 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 : 0.003 0.020 116760 Z= 0.172 Angle : 0.481 4.635 158460 Z= 0.275 Chirality : 0.040 0.131 18960 Planarity : 0.003 0.028 20760 Dihedral : 15.804 86.762 42180 Min Nonbonded Distance : 0.376 Molprobity Statistics. All-atom Clashscore : 13.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.39 % Favored : 99.61 % Rotamer: Outliers : 2.29 % Allowed : 14.38 % Favored : 83.33 % 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: 0.80 (0.07), residues: 15540 helix: 1.21 (0.09), residues: 4200 sheet: 0.59 (0.10), residues: 3720 loop : 0.24 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRPBE 28 HIS 0.001 0.000 HISB3 85 PHE 0.003 0.001 PHECP 40 TYR 0.003 0.001 TYRA5 67 ARG 0.005 0.000 ARGCR 15 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2550 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 2286 time to evaluate : 9.469 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7935 (m-30) REVERT: B 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8105 (mpp) REVERT: G 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7935 (m-30) REVERT: J 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7880 (ptmt) REVERT: K 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: L 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: M 18 ASP cc_start: 0.8169 (m-30) cc_final: 0.7954 (m-30) REVERT: P 18 ASP cc_start: 0.8169 (m-30) cc_final: 0.7954 (m-30) REVERT: S 18 ASP cc_start: 0.8169 (m-30) cc_final: 0.7955 (m-30) REVERT: V 79 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: W 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8606 (tp30) REVERT: Y 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: Z 13 GLU cc_start: 0.9011 (tp30) cc_final: 0.8605 (tp30) REVERT: 1 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: 2 13 GLU cc_start: 0.9013 (tp30) cc_final: 0.8605 (tp30) REVERT: 4 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7935 (m-30) REVERT: 7 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: 8 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: 9 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: a 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8082 (mpp) REVERT: d 18 ASP cc_start: 0.8171 (m-30) cc_final: 0.7957 (m-30) REVERT: g 18 ASP cc_start: 0.8168 (m-30) cc_final: 0.7954 (m-30) REVERT: j 18 ASP cc_start: 0.8167 (m-30) cc_final: 0.7953 (m-30) REVERT: m 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8079 (mpp) REVERT: p 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7934 (m-30) REVERT: s 65 LYS cc_start: 0.8524 (ptpp) cc_final: 0.7877 (ptmt) REVERT: t 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: u 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: v 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7933 (m-30) REVERT: y 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7881 (ptmt) REVERT: z 15 ARG cc_start: 0.8475 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: AA 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: AB 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8105 (mpp) REVERT: AE 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: AF 13 GLU cc_start: 0.9013 (tp30) cc_final: 0.8605 (tp30) REVERT: AH 79 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7953 (tm-30) REVERT: AI 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8606 (tp30) REVERT: AK 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: AL 13 GLU cc_start: 0.9011 (tp30) cc_final: 0.8605 (tp30) REVERT: AN 65 LYS cc_start: 0.8524 (ptpp) cc_final: 0.7879 (ptmt) REVERT: AO 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: AP 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: AQ 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8104 (mpp) REVERT: AT 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7933 (m-30) REVERT: AW 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7878 (ptmt) REVERT: AX 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: AY 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: AZ 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8081 (mpp) REVERT: A2 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7935 (m-30) REVERT: A5 1 MET cc_start: 0.8357 (mtp) cc_final: 0.8104 (mpp) REVERT: A8 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7934 (m-30) REVERT: BB 65 LYS cc_start: 0.8524 (ptpp) cc_final: 0.7879 (ptmt) REVERT: BC 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: BD 27 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8525 (mtt) REVERT: BE 18 ASP cc_start: 0.8171 (m-30) cc_final: 0.7957 (m-30) REVERT: BH 18 ASP cc_start: 0.8168 (m-30) cc_final: 0.7954 (m-30) REVERT: BK 18 ASP cc_start: 0.8167 (m-30) cc_final: 0.7953 (m-30) REVERT: BN 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: BO 13 GLU cc_start: 0.9013 (tp30) cc_final: 0.8605 (tp30) REVERT: BQ 79 GLN cc_start: 0.8350 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: BR 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8606 (tp30) REVERT: BT 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: BU 13 GLU cc_start: 0.9011 (tp30) cc_final: 0.8605 (tp30) REVERT: BW 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7933 (m-30) REVERT: BZ 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: B0 15 ARG cc_start: 0.8475 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: B1 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: B2 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8081 (mpp) REVERT: B5 18 ASP cc_start: 0.8167 (m-30) cc_final: 0.7953 (m-30) REVERT: B8 18 ASP cc_start: 0.8171 (m-30) cc_final: 0.7957 (m-30) REVERT: CB 18 ASP cc_start: 0.8168 (m-30) cc_final: 0.7954 (m-30) REVERT: CE 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8082 (mpp) REVERT: CH 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7935 (m-30) REVERT: CK 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: CL 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8252 (tpt-90) REVERT: CM 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: CN 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7936 (m-30) REVERT: CQ 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: CR 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8252 (tpt-90) REVERT: CS 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: CT 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8082 (mpp) REVERT: CW 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: CX 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8605 (tp30) REVERT: CZ 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: C0 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8605 (tp30) REVERT: C2 79 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.7952 (tm-30) REVERT: C3 13 GLU cc_start: 0.9012 (tp30) cc_final: 0.8605 (tp30) REVERT: C5 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: C6 15 ARG cc_start: 0.8475 (tpt-90) cc_final: 0.8251 (tpt-90) REVERT: C7 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: C8 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8081 (mpp) REVERT: DB 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7933 (m-30) REVERT: DE 65 LYS cc_start: 0.8526 (ptpp) cc_final: 0.7879 (ptmt) REVERT: DF 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8252 (tpt-90) REVERT: DG 27 MET cc_start: 0.8816 (OUTLIER) cc_final: 0.8523 (mtt) REVERT: DH 1 MET cc_start: 0.8358 (mtp) cc_final: 0.8082 (mpp) outliers start: 264 outliers final: 72 residues processed: 2346 average time/residue: 2.1991 time to fit residues: 6831.6635 Evaluate side-chains 2223 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 2127 time to evaluate : 9.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 TRP Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 28 TRP Chi-restraints excluded: chain G residue 28 TRP Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain L residue 27 MET Chi-restraints excluded: chain M residue 28 TRP Chi-restraints excluded: chain P residue 28 TRP Chi-restraints excluded: chain S residue 28 TRP Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain V residue 79 GLN Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 79 GLN Chi-restraints excluded: chain 1 residue 28 TRP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 4 residue 28 TRP Chi-restraints excluded: chain 4 residue 79 GLN Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 9 residue 27 MET Chi-restraints excluded: chain a residue 28 TRP Chi-restraints excluded: chain d residue 28 TRP Chi-restraints excluded: chain g residue 28 TRP Chi-restraints excluded: chain j residue 28 TRP Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain p residue 28 TRP Chi-restraints excluded: chain p residue 79 GLN Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain u residue 27 MET Chi-restraints excluded: chain v residue 28 TRP Chi-restraints excluded: chain v residue 79 GLN Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain AA residue 27 MET Chi-restraints excluded: chain AB residue 28 TRP Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AH residue 28 TRP Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AK residue 79 GLN Chi-restraints excluded: chain AP residue 27 MET Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AT residue 28 TRP Chi-restraints excluded: chain AT residue 79 GLN Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AY residue 27 MET Chi-restraints excluded: chain AZ residue 28 TRP Chi-restraints excluded: chain A2 residue 28 TRP Chi-restraints excluded: chain A2 residue 79 GLN Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A5 residue 28 TRP Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 79 GLN Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BD residue 27 MET Chi-restraints excluded: chain BE residue 28 TRP Chi-restraints excluded: chain BH residue 28 TRP Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BN residue 28 TRP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BQ residue 28 TRP Chi-restraints excluded: chain BQ residue 79 GLN Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 79 GLN Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BW residue 79 GLN Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain B1 residue 27 MET Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B5 residue 28 TRP Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain CB residue 28 TRP Chi-restraints excluded: chain CE residue 28 TRP Chi-restraints excluded: chain CH residue 28 TRP Chi-restraints excluded: chain CH residue 79 GLN Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CM residue 27 MET Chi-restraints excluded: chain CN residue 28 TRP Chi-restraints excluded: chain CN residue 79 GLN Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CS residue 27 MET Chi-restraints excluded: chain CT residue 28 TRP Chi-restraints excluded: chain CW residue 28 TRP Chi-restraints excluded: chain CW residue 79 GLN Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain CZ residue 79 GLN Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C2 residue 79 GLN Chi-restraints excluded: chain C7 residue 27 MET Chi-restraints excluded: chain C8 residue 28 TRP Chi-restraints excluded: chain DB residue 28 TRP Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DG residue 27 MET Chi-restraints excluded: chain DH residue 28 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.2980 chunk 1182 optimal weight: 1.9990 chunk 656 optimal weight: 0.0770 chunk 403 optimal weight: 0.6980 chunk 797 optimal weight: 6.9990 chunk 631 optimal weight: 7.9990 chunk 1222 optimal weight: 10.0000 chunk 473 optimal weight: 0.0370 chunk 743 optimal weight: 0.2980 chunk 910 optimal weight: 10.0000 chunk 1416 optimal weight: 6.9990 overall best weight: 0.2816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 58 ASN R 79 HIS U 39 GLN X 39 GLN Y 79 GLN Z 90 ASN 0 58 ASN n 58 ASN p 79 GLN r 39 GLN x 39 GLN AA 58 ASN AD 39 GLN AH 5 GLN AJ 39 GLN AJ 58 ASN AM 39 GLN AS 85 HIS AS 90 ASN AY 58 ASN A4 90 ASN BC 58 ASN BG 79 HIS BJ 79 HIS BL 90 ASN BM 58 ASN BS 39 GLN BW 79 GLN BY 58 ASN ** B2 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 39 GLN ** CA 85 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CC 58 ASN CD 79 HIS CG 58 ASN C4 79 HIS C4 90 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8325 moved from start: 0.1596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.184 116760 Z= 0.455 Angle : 1.311 38.946 158460 Z= 0.698 Chirality : 0.073 0.924 18960 Planarity : 0.019 0.478 20760 Dihedral : 7.412 115.968 17148 Min Nonbonded Distance : 1.699 Molprobity Statistics. All-atom Clashscore : 14.79 Ramachandran Plot: Outliers : 0.49 % Allowed : 3.21 % Favored : 96.30 % Rotamer: Outliers : 6.94 % Allowed : 15.62 % Favored : 77.44 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -1.80 (0.06), residues: 15540 helix: -1.81 (0.07), residues: 4200 sheet: -0.21 (0.09), residues: 3720 loop : -1.25 (0.06), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.110 0.013 TRP p 49 HIS 0.086 0.007 HISBR 85 PHE 0.115 0.011 PHE o 40 TYR 0.202 0.014 TYR X 45 ARG 0.133 0.005 ARGBR 83 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3030 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 799 poor density : 2231 time to evaluate : 9.586 Fit side-chains revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8123 (m-30) cc_final: 0.7883 (m-30) REVERT: D 89 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8606 (mm-30) REVERT: G 18 ASP cc_start: 0.8026 (m-30) cc_final: 0.7769 (m-30) REVERT: K 34 ARG cc_start: 0.8622 (OUTLIER) cc_final: 0.8259 (mtp180) REVERT: L 27 MET cc_start: 0.8680 (mtt) cc_final: 0.8249 (mtt) REVERT: M 18 ASP cc_start: 0.7957 (m-30) cc_final: 0.7630 (m-30) REVERT: M 79 GLN cc_start: 0.8333 (OUTLIER) cc_final: 0.7859 (tm-30) REVERT: N 83 ARG cc_start: 0.8001 (ttt-90) cc_final: 0.7753 (ttm-80) REVERT: N 94 LYS cc_start: 0.8037 (OUTLIER) cc_final: 0.7250 (mttm) REVERT: P 18 ASP cc_start: 0.8099 (m-30) cc_final: 0.7863 (m-30) REVERT: Q 32 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7569 (mm-30) REVERT: W 34 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.8505 (mtm-85) REVERT: Y 2 LYS cc_start: 0.9139 (mtmt) cc_final: 0.8795 (mtmt) REVERT: Y 18 ASP cc_start: 0.7880 (OUTLIER) cc_final: 0.7653 (m-30) REVERT: Z 53 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8026 (mm-30) REVERT: 1 79 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.8034 (tm-30) REVERT: 2 83 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.7990 (ttp-170) REVERT: 3 13 GLU cc_start: 0.8893 (tt0) cc_final: 0.8634 (tt0) REVERT: 5 27 MET cc_start: 0.9040 (OUTLIER) cc_final: 0.8770 (mtt) REVERT: 5 83 ARG cc_start: 0.8241 (ttt-90) cc_final: 0.8023 (ttp-170) REVERT: 8 34 ARG cc_start: 0.8647 (OUTLIER) cc_final: 0.8378 (mtp-110) REVERT: 9 27 MET cc_start: 0.8837 (mtt) cc_final: 0.8605 (mtt) REVERT: a 30 LYS cc_start: 0.8685 (OUTLIER) cc_final: 0.8376 (ptpp) REVERT: j 4 MET cc_start: 0.8424 (OUTLIER) cc_final: 0.8186 (mtt) REVERT: j 18 ASP cc_start: 0.8085 (m-30) cc_final: 0.7885 (m-30) REVERT: l 90 ASN cc_start: 0.8597 (m-40) cc_final: 0.8391 (m110) REVERT: m 1 MET cc_start: 0.8671 (OUTLIER) cc_final: 0.8427 (mpp) REVERT: v 18 ASP cc_start: 0.7802 (m-30) cc_final: 0.7534 (m-30) REVERT: AA 27 MET cc_start: 0.8773 (mtt) cc_final: 0.8552 (mtt) REVERT: AB 1 MET cc_start: 0.8521 (OUTLIER) cc_final: 0.8296 (mpp) REVERT: AE 79 GLN cc_start: 0.8339 (mp10) cc_final: 0.7930 (tm-30) REVERT: AH 1 MET cc_start: 0.8251 (mpp) cc_final: 0.8043 (mpp) REVERT: AH 79 GLN cc_start: 0.8382 (mp10) cc_final: 0.7955 (tm-30) REVERT: AK 79 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.8013 (tm-30) REVERT: AQ 1 MET cc_start: 0.8629 (OUTLIER) cc_final: 0.8387 (mpp) REVERT: AR 89 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8681 (mm-30) REVERT: AS 27 MET cc_start: 0.8730 (OUTLIER) cc_final: 0.8520 (mtt) REVERT: AT 18 ASP cc_start: 0.8106 (m-30) cc_final: 0.7858 (m-30) REVERT: A8 18 ASP cc_start: 0.8129 (m-30) cc_final: 0.7896 (m-30) REVERT: A9 66 ASP cc_start: 0.6739 (OUTLIER) cc_final: 0.6524 (t0) REVERT: BH 18 ASP cc_start: 0.8125 (m-30) cc_final: 0.7920 (m-30) REVERT: BK 18 ASP cc_start: 0.8040 (m-30) cc_final: 0.7819 (m-30) REVERT: BM 32 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7466 (tp30) REVERT: BQ 79 GLN cc_start: 0.8416 (OUTLIER) cc_final: 0.7995 (tm-30) REVERT: BV 32 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.7143 (tp30) REVERT: B2 1 MET cc_start: 0.8393 (mtp) cc_final: 0.8063 (mpp) REVERT: B6 27 MET cc_start: 0.9075 (OUTLIER) cc_final: 0.8698 (mtt) REVERT: B6 32 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.7139 (tp30) REVERT: B7 32 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7496 (tp30) REVERT: CE 79 GLN cc_start: 0.8085 (OUTLIER) cc_final: 0.7505 (mp10) REVERT: CF 89 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8640 (mm-30) REVERT: CH 8 LYS cc_start: 0.8982 (OUTLIER) cc_final: 0.8473 (pttt) REVERT: CI 83 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.8005 (ttp80) REVERT: CK 18 ASP cc_start: 0.8102 (m-30) cc_final: 0.7897 (m-30) REVERT: CK 55 SER cc_start: 0.8377 (m) cc_final: 0.8139 (t) REVERT: CL 83 ARG cc_start: 0.8393 (OUTLIER) cc_final: 0.7879 (ttp80) REVERT: CM 87 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8276 (mm-30) REVERT: CN 18 ASP cc_start: 0.7988 (m-30) cc_final: 0.7672 (m-30) REVERT: CO 83 ARG cc_start: 0.8340 (ttt-90) cc_final: 0.8131 (ttp80) REVERT: CQ 55 SER cc_start: 0.8376 (m) cc_final: 0.8137 (t) REVERT: CT 1 MET cc_start: 0.8632 (OUTLIER) cc_final: 0.8391 (mpp) REVERT: CZ 79 GLN cc_start: 0.7892 (OUTLIER) cc_final: 0.7673 (tp40) REVERT: C3 34 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8322 (ptt-90) REVERT: C6 34 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8279 (mtp-110) REVERT: C8 79 GLN cc_start: 0.8181 (OUTLIER) cc_final: 0.7481 (mp10) REVERT: DB 18 ASP cc_start: 0.8003 (m-30) cc_final: 0.7772 (m-30) REVERT: DC 13 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8182 (tp30) REVERT: DC 66 ASP cc_start: 0.6401 (OUTLIER) cc_final: 0.6180 (t70) REVERT: DD 38 ARG cc_start: 0.9423 (OUTLIER) cc_final: 0.9057 (ttp80) REVERT: DE 65 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.7877 (ptmt) REVERT: DF 34 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8230 (ptt-90) REVERT: DG 27 MET cc_start: 0.8578 (OUTLIER) cc_final: 0.8093 (mtt) outliers start: 799 outliers final: 154 residues processed: 2629 average time/residue: 2.0480 time to fit residues: 7233.8914 Evaluate side-chains 2268 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 2074 time to evaluate : 8.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 7 ILE Chi-restraints excluded: chain D residue 83 ARG Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain E residue 28 THR Chi-restraints excluded: chain G residue 45 ILE Chi-restraints excluded: chain G residue 56 SER Chi-restraints excluded: chain H residue 7 ILE Chi-restraints excluded: chain K residue 34 ARG Chi-restraints excluded: chain M residue 46 PRO Chi-restraints excluded: chain M residue 79 GLN Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain N residue 94 LYS Chi-restraints excluded: chain O residue 48 VAL Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 11 MET Chi-restraints excluded: chain Q residue 32 GLU Chi-restraints excluded: chain R residue 48 VAL Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain U residue 27 MET Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 34 ARG Chi-restraints excluded: chain Y residue 18 ASP Chi-restraints excluded: chain Z residue 7 ILE Chi-restraints excluded: chain Z residue 53 GLU Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 7 ILE Chi-restraints excluded: chain 2 residue 34 ARG Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 83 ARG Chi-restraints excluded: chain 4 residue 45 ILE Chi-restraints excluded: chain 5 residue 27 MET Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 7 residue 28 TRP Chi-restraints excluded: chain 7 residue 31 PRO Chi-restraints excluded: chain 8 residue 28 THR Chi-restraints excluded: chain 8 residue 34 ARG Chi-restraints excluded: chain a residue 4 MET Chi-restraints excluded: chain a residue 30 LYS Chi-restraints excluded: chain b residue 7 ILE Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain c residue 38 ARG Chi-restraints excluded: chain d residue 19 MET Chi-restraints excluded: chain e residue 28 THR Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain g residue 1 MET Chi-restraints excluded: chain g residue 31 PRO Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 48 VAL Chi-restraints excluded: chain j residue 4 MET Chi-restraints excluded: chain j residue 65 LYS Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain m residue 1 MET Chi-restraints excluded: chain m residue 4 MET Chi-restraints excluded: chain m residue 18 ASP Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain n residue 7 ILE Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain n residue 57 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain p residue 45 ILE Chi-restraints excluded: chain p residue 56 SER Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain s residue 28 TRP Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain t residue 83 ARG Chi-restraints excluded: chain u residue 48 VAL Chi-restraints excluded: chain v residue 79 GLN Chi-restraints excluded: chain w residue 48 VAL Chi-restraints excluded: chain y residue 28 TRP Chi-restraints excluded: chain y residue 44 CYS Chi-restraints excluded: chain y residue 45 ILE Chi-restraints excluded: chain z residue 7 ILE Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AB residue 1 MET Chi-restraints excluded: chain AB residue 28 TRP Chi-restraints excluded: chain AC residue 28 THR Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AE residue 1 MET Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AF residue 7 ILE Chi-restraints excluded: chain AI residue 46 VAL Chi-restraints excluded: chain AJ residue 28 THR Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AK residue 45 ILE Chi-restraints excluded: chain AK residue 79 GLN Chi-restraints excluded: chain AN residue 31 PRO Chi-restraints excluded: chain AN residue 44 CYS Chi-restraints excluded: chain AO residue 7 ILE Chi-restraints excluded: chain AP residue 27 MET Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AS residue 27 MET Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AV residue 48 VAL Chi-restraints excluded: chain AX residue 46 VAL Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain AZ residue 19 MET Chi-restraints excluded: chain AZ residue 28 TRP Chi-restraints excluded: chain AZ residue 79 GLN Chi-restraints excluded: chain A1 residue 7 ILE Chi-restraints excluded: chain A2 residue 28 TRP Chi-restraints excluded: chain A2 residue 45 ILE Chi-restraints excluded: chain A3 residue 7 ILE Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A4 residue 27 MET Chi-restraints excluded: chain A5 residue 28 TRP Chi-restraints excluded: chain A6 residue 11 MET Chi-restraints excluded: chain A9 residue 66 ASP Chi-restraints excluded: chain BB residue 48 ASP Chi-restraints excluded: chain BE residue 1 MET Chi-restraints excluded: chain BE residue 28 TRP Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BG residue 48 VAL Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BK residue 1 MET Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BK residue 45 ILE Chi-restraints excluded: chain BK residue 56 SER Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BM residue 32 GLU Chi-restraints excluded: chain BN residue 1 MET Chi-restraints excluded: chain BO residue 7 ILE Chi-restraints excluded: chain BQ residue 28 TRP Chi-restraints excluded: chain BQ residue 79 GLN Chi-restraints excluded: chain BU residue 7 ILE Chi-restraints excluded: chain BU residue 83 ARG Chi-restraints excluded: chain BV residue 32 GLU Chi-restraints excluded: chain BW residue 45 ILE Chi-restraints excluded: chain BW residue 46 PRO Chi-restraints excluded: chain BW residue 79 GLN Chi-restraints excluded: chain BX residue 7 ILE Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 46 PRO Chi-restraints excluded: chain B1 residue 7 ILE Chi-restraints excluded: chain B5 residue 1 MET Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 27 MET Chi-restraints excluded: chain B6 residue 28 THR Chi-restraints excluded: chain B6 residue 32 GLU Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B7 residue 13 GLU Chi-restraints excluded: chain B7 residue 28 THR Chi-restraints excluded: chain B7 residue 32 GLU Chi-restraints excluded: chain CB residue 28 TRP Chi-restraints excluded: chain CB residue 46 PRO Chi-restraints excluded: chain CC residue 7 ILE Chi-restraints excluded: chain CE residue 18 ASP Chi-restraints excluded: chain CE residue 79 GLN Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CH residue 8 LYS Chi-restraints excluded: chain CH residue 28 TRP Chi-restraints excluded: chain CI residue 83 ARG Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CL residue 7 ILE Chi-restraints excluded: chain CL residue 83 ARG Chi-restraints excluded: chain CN residue 44 CYS Chi-restraints excluded: chain CN residue 45 ILE Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CQ residue 28 TRP Chi-restraints excluded: chain CT residue 1 MET Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CW residue 4 MET Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain CZ residue 46 PRO Chi-restraints excluded: chain CZ residue 79 GLN Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C3 residue 34 ARG Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 46 PRO Chi-restraints excluded: chain C6 residue 34 ARG Chi-restraints excluded: chain C8 residue 79 GLN Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DA residue 38 ARG Chi-restraints excluded: chain DB residue 4 MET Chi-restraints excluded: chain DB residue 45 ILE Chi-restraints excluded: chain DC residue 13 GLU Chi-restraints excluded: chain DC residue 66 ASP Chi-restraints excluded: chain DD residue 38 ARG Chi-restraints excluded: chain DE residue 65 LYS Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DG residue 27 MET Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 0.9980 chunk 439 optimal weight: 3.9990 chunk 1179 optimal weight: 1.9990 chunk 964 optimal weight: 5.9990 chunk 390 optimal weight: 8.9990 chunk 1419 optimal weight: 4.9990 chunk 1533 optimal weight: 0.5980 chunk 1263 optimal weight: 10.0000 chunk 1407 optimal weight: 2.9990 chunk 483 optimal weight: 2.9990 chunk 1138 optimal weight: 0.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 39 GLN M 21 HIS P 21 HIS S 21 HIS 4 21 HIS d 79 GLN r 58 ASN AB 21 HIS AD 58 ASN AF 39 GLN AH 5 GLN AT 21 HIS A8 21 HIS BC 58 ASN BO 39 GLN BR 90 ASN BT 21 HIS BW 21 HIS BZ 21 HIS B0 39 GLN B2 21 HIS CJ 39 GLN CP 39 GLN CQ 21 HIS CT 21 HIS CV 85 HIS DD 39 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.1676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 116760 Z= 0.210 Angle : 0.519 9.300 158460 Z= 0.276 Chirality : 0.042 0.145 18960 Planarity : 0.004 0.069 20760 Dihedral : 4.575 57.806 16986 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.02 % Allowed : 0.73 % Favored : 99.25 % Rotamer: Outliers : 2.69 % Allowed : 18.38 % Favored : 78.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -0.17 (0.07), residues: 15540 helix: 0.20 (0.08), residues: 4200 sheet: 0.31 (0.09), residues: 3720 loop : -0.40 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 1 49 HIS 0.006 0.001 HISBZ 21 PHE 0.023 0.001 PHECA 40 TYR 0.015 0.001 TYRAF 45 ARG 0.008 0.000 ARGAJ 34 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2546 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 2236 time to evaluate : 9.473 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8179 (m-30) cc_final: 0.7953 (m-30) REVERT: E 15 ARG cc_start: 0.8418 (tpt-90) cc_final: 0.8208 (mmm-85) REVERT: G 18 ASP cc_start: 0.8113 (m-30) cc_final: 0.7879 (m-30) REVERT: L 27 MET cc_start: 0.8885 (mtt) cc_final: 0.8617 (mtt) REVERT: R 32 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7368 (tp30) REVERT: T 13 GLU cc_start: 0.9089 (OUTLIER) cc_final: 0.8480 (tp30) REVERT: U 83 ARG cc_start: 0.8409 (mmt90) cc_final: 0.8118 (mpt180) REVERT: W 53 GLU cc_start: 0.8335 (OUTLIER) cc_final: 0.7847 (mm-30) REVERT: Y 18 ASP cc_start: 0.7906 (OUTLIER) cc_final: 0.7668 (m-30) REVERT: 0 87 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8302 (mm-30) REVERT: 1 18 ASP cc_start: 0.7940 (OUTLIER) cc_final: 0.7735 (m-30) REVERT: 2 53 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7925 (mm-30) REVERT: 5 34 ARG cc_start: 0.8603 (mtp180) cc_final: 0.8357 (mtm-85) REVERT: 9 27 MET cc_start: 0.8992 (mtt) cc_final: 0.8773 (mtt) REVERT: 9 83 ARG cc_start: 0.8530 (mmt-90) cc_final: 0.8012 (mpt180) REVERT: e 11 MET cc_start: 0.9320 (ptt) cc_final: 0.8951 (ptt) REVERT: f 83 ARG cc_start: 0.8462 (mmt90) cc_final: 0.8150 (mpt180) REVERT: l 83 ARG cc_start: 0.8431 (mmt90) cc_final: 0.8025 (mpt180) REVERT: n 83 ARG cc_start: 0.8380 (ttt-90) cc_final: 0.8091 (ttp80) REVERT: p 4 MET cc_start: 0.8211 (mtt) cc_final: 0.7776 (mtt) REVERT: p 18 ASP cc_start: 0.8146 (m-30) cc_final: 0.7916 (m-30) REVERT: p 55 SER cc_start: 0.8326 (OUTLIER) cc_final: 0.8034 (p) REVERT: q 13 GLU cc_start: 0.9114 (OUTLIER) cc_final: 0.8341 (tp30) REVERT: u 22 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7487 (tt0) REVERT: v 18 ASP cc_start: 0.8117 (m-30) cc_final: 0.7893 (m-30) REVERT: y 19 MET cc_start: 0.8836 (mtp) cc_final: 0.8385 (mtp) REVERT: AB 18 ASP cc_start: 0.8245 (m-30) cc_final: 0.7986 (m-30) REVERT: AH 2 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8330 (mtpt) REVERT: AK 2 LYS cc_start: 0.9105 (OUTLIER) cc_final: 0.8395 (mtpt) REVERT: AN 2 LYS cc_start: 0.9282 (OUTLIER) cc_final: 0.8882 (mttt) REVERT: AN 55 SER cc_start: 0.8457 (m) cc_final: 0.8166 (t) REVERT: AQ 1 MET cc_start: 0.8611 (OUTLIER) cc_final: 0.8409 (mpp) REVERT: AR 83 ARG cc_start: 0.8057 (OUTLIER) cc_final: 0.7841 (ttt-90) REVERT: AT 18 ASP cc_start: 0.8156 (m-30) cc_final: 0.7928 (m-30) REVERT: AX 11 MET cc_start: 0.9413 (OUTLIER) cc_final: 0.9052 (ptp) REVERT: A1 15 ARG cc_start: 0.8423 (tpt-90) cc_final: 0.8210 (mmm-85) REVERT: A8 18 ASP cc_start: 0.8134 (m-30) cc_final: 0.7914 (m-30) REVERT: A9 83 ARG cc_start: 0.8487 (ttt-90) cc_final: 0.8243 (ttp-170) REVERT: BG 32 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7402 (tp30) REVERT: BJ 32 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7420 (tp30) REVERT: BK 18 ASP cc_start: 0.8142 (m-30) cc_final: 0.7936 (m-30) REVERT: BP 32 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7322 (tp30) REVERT: BS 32 GLU cc_start: 0.7340 (OUTLIER) cc_final: 0.6986 (tp30) REVERT: BU 53 GLU cc_start: 0.8433 (OUTLIER) cc_final: 0.7962 (mm-30) REVERT: BV 15 ARG cc_start: 0.8357 (mmm-85) cc_final: 0.8151 (tpt-90) REVERT: B2 1 MET cc_start: 0.8535 (OUTLIER) cc_final: 0.8250 (mpp) REVERT: B4 15 ARG cc_start: 0.8467 (tpt-90) cc_final: 0.8228 (mmm-85) REVERT: CD 32 GLU cc_start: 0.7475 (OUTLIER) cc_final: 0.7192 (tp30) REVERT: CH 18 ASP cc_start: 0.8176 (m-30) cc_final: 0.7882 (m-30) REVERT: CI 83 ARG cc_start: 0.8401 (ttt-90) cc_final: 0.8135 (ttp-170) REVERT: CJ 32 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7558 (tp30) REVERT: CK 2 LYS cc_start: 0.9303 (OUTLIER) cc_final: 0.8995 (mtmt) REVERT: CM 83 ARG cc_start: 0.8341 (mpt-90) cc_final: 0.8092 (mpt180) REVERT: CN 18 ASP cc_start: 0.8136 (m-30) cc_final: 0.7885 (m-30) REVERT: CQ 2 LYS cc_start: 0.9266 (OUTLIER) cc_final: 0.8709 (mttt) REVERT: CS 83 ARG cc_start: 0.8435 (mpt-90) cc_final: 0.8144 (mpt180) REVERT: CZ 18 ASP cc_start: 0.8075 (m-30) cc_final: 0.7756 (m-30) REVERT: C5 19 MET cc_start: 0.8760 (mtp) cc_final: 0.8385 (mtp) REVERT: C6 11 MET cc_start: 0.9378 (mtm) cc_final: 0.9173 (mtm) REVERT: C9 83 ARG cc_start: 0.8146 (ttt-90) cc_final: 0.7925 (ttp80) REVERT: DA 15 ARG cc_start: 0.8308 (ttt-90) cc_final: 0.8100 (mmm-85) REVERT: DD 32 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7533 (tp30) REVERT: DF 34 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8395 (mtp-110) REVERT: DH 18 ASP cc_start: 0.8291 (m-30) cc_final: 0.7992 (m-30) outliers start: 310 outliers final: 109 residues processed: 2363 average time/residue: 2.2045 time to fit residues: 6906.4935 Evaluate side-chains 2270 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 2134 time to evaluate : 9.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 7 ILE Chi-restraints excluded: chain F residue 48 VAL Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain R residue 32 GLU Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 18 ASP Chi-restraints excluded: chain Z residue 7 ILE Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 28 TRP Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 2 residue 53 GLU Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain p residue 55 SER Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain u residue 22 GLU Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AF residue 7 ILE Chi-restraints excluded: chain AF residue 83 ARG Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AQ residue 1 MET Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AR residue 83 ARG Chi-restraints excluded: chain AS residue 7 ILE Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AW residue 2 LYS Chi-restraints excluded: chain AX residue 11 MET Chi-restraints excluded: chain AZ residue 45 ILE Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A3 residue 7 ILE Chi-restraints excluded: chain A3 residue 48 VAL Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 83 ARG Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BG residue 32 GLU Chi-restraints excluded: chain BH residue 45 ILE Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BJ residue 32 GLU Chi-restraints excluded: chain BK residue 28 TRP Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BP residue 32 GLU Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 1 MET Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 7 ILE Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BU residue 53 GLU Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BX residue 7 ILE Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain B2 residue 1 MET Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B5 residue 28 TRP Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 11 MET Chi-restraints excluded: chain B6 residue 48 VAL Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B9 residue 7 ILE Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 1 MET Chi-restraints excluded: chain CC residue 7 ILE Chi-restraints excluded: chain CC residue 48 VAL Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CI residue 48 VAL Chi-restraints excluded: chain CJ residue 32 GLU Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 28 TRP Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DB residue 45 ILE Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 32 GLU Chi-restraints excluded: chain DF residue 34 ARG Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DH residue 28 TRP Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 6.9990 chunk 1067 optimal weight: 0.9990 chunk 736 optimal weight: 0.7980 chunk 157 optimal weight: 0.1980 chunk 677 optimal weight: 5.9990 chunk 952 optimal weight: 3.9990 chunk 1424 optimal weight: 4.9990 chunk 1507 optimal weight: 0.8980 chunk 744 optimal weight: 2.9990 chunk 1349 optimal weight: 20.0000 chunk 406 optimal weight: 5.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS M 21 HIS P 21 HIS S 21 HIS 0 58 ASN 3 58 ASN 4 21 HIS 6 39 GLN ** l 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 21 HIS n 79 HIS AB 21 HIS AM 58 ASN AS 85 HIS AT 21 HIS A8 21 HIS BM 58 ASN BP 58 ASN BY 58 ASN BZ 21 HIS B2 21 HIS CB 21 HIS CQ 21 HIS CT 21 HIS CY 58 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.1758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 116760 Z= 0.174 Angle : 0.475 5.602 158460 Z= 0.251 Chirality : 0.041 0.168 18960 Planarity : 0.004 0.084 20760 Dihedral : 3.951 45.313 16930 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.01 % Allowed : 0.88 % Favored : 99.12 % Rotamer: Outliers : 2.78 % Allowed : 18.50 % Favored : 78.72 % 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: 0.48 (0.07), residues: 15540 helix: 0.89 (0.08), residues: 4200 sheet: 0.52 (0.09), residues: 3720 loop : 0.00 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPBW 28 HIS 0.007 0.000 HISCB 21 PHE 0.014 0.001 PHECA 40 TYR 0.008 0.001 TYR 0 45 ARG 0.006 0.000 ARGAJ 34 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2503 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 2183 time to evaluate : 9.594 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 83 ARG cc_start: 0.8480 (ttt-90) cc_final: 0.8196 (ttp-170) REVERT: B 18 ASP cc_start: 0.8227 (m-30) cc_final: 0.8021 (m-30) REVERT: E 15 ARG cc_start: 0.8419 (tpt-90) cc_final: 0.8177 (mmm-85) REVERT: G 18 ASP cc_start: 0.8154 (m-30) cc_final: 0.7936 (m-30) REVERT: Q 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8510 (tp30) REVERT: T 13 GLU cc_start: 0.9057 (OUTLIER) cc_final: 0.8451 (tp30) REVERT: U 83 ARG cc_start: 0.8444 (mmt90) cc_final: 0.8170 (mpt180) REVERT: Y 18 ASP cc_start: 0.7962 (OUTLIER) cc_final: 0.7669 (m-30) REVERT: 1 18 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7747 (m-30) REVERT: 4 4 MET cc_start: 0.8178 (mtt) cc_final: 0.7938 (mtt) REVERT: 5 34 ARG cc_start: 0.8629 (mtp180) cc_final: 0.8390 (mtm-85) REVERT: 5 83 ARG cc_start: 0.8490 (ttt-90) cc_final: 0.8190 (ttp-170) REVERT: 9 83 ARG cc_start: 0.8530 (mmt-90) cc_final: 0.8076 (mpt180) REVERT: e 13 GLU cc_start: 0.9080 (OUTLIER) cc_final: 0.8507 (tp30) REVERT: h 13 GLU cc_start: 0.9069 (OUTLIER) cc_final: 0.8459 (tp30) REVERT: k 13 GLU cc_start: 0.9097 (OUTLIER) cc_final: 0.8516 (tp30) REVERT: m 29 GLU cc_start: 0.8329 (mm-30) cc_final: 0.8028 (tp30) REVERT: n 83 ARG cc_start: 0.8392 (ttt-90) cc_final: 0.8084 (ttp80) REVERT: o 15 ARG cc_start: 0.8447 (tpt-90) cc_final: 0.8172 (mmm-85) REVERT: p 18 ASP cc_start: 0.8159 (m-30) cc_final: 0.7946 (m-30) REVERT: p 55 SER cc_start: 0.8371 (m) cc_final: 0.8020 (p) REVERT: q 13 GLU cc_start: 0.9078 (OUTLIER) cc_final: 0.8357 (tp30) REVERT: q 34 ARG cc_start: 0.8607 (OUTLIER) cc_final: 0.8355 (mtp180) REVERT: t 13 GLU cc_start: 0.9064 (tp30) cc_final: 0.8777 (tp30) REVERT: u 32 GLU cc_start: 0.7681 (tp30) cc_final: 0.7468 (tp30) REVERT: v 18 ASP cc_start: 0.8139 (m-30) cc_final: 0.7932 (m-30) REVERT: y 19 MET cc_start: 0.8859 (mtp) cc_final: 0.8411 (mtp) REVERT: AB 18 ASP cc_start: 0.8294 (m-30) cc_final: 0.8061 (m-30) REVERT: AH 2 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8400 (mtpt) REVERT: AH 18 ASP cc_start: 0.8078 (m-30) cc_final: 0.7813 (m-30) REVERT: AK 2 LYS cc_start: 0.9023 (OUTLIER) cc_final: 0.8421 (mtpt) REVERT: AK 18 ASP cc_start: 0.8071 (m-30) cc_final: 0.7858 (m-30) REVERT: AM 87 GLU cc_start: 0.8649 (mm-30) cc_final: 0.8333 (mm-30) REVERT: AN 2 LYS cc_start: 0.9265 (OUTLIER) cc_final: 0.8880 (mttt) REVERT: AT 18 ASP cc_start: 0.8165 (m-30) cc_final: 0.7937 (m-30) REVERT: AT 29 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7859 (mt-10) REVERT: AX 13 GLU cc_start: 0.9061 (tp30) cc_final: 0.8756 (tp30) REVERT: A3 83 ARG cc_start: 0.8492 (ttt-90) cc_final: 0.8202 (ttp-170) REVERT: A8 18 ASP cc_start: 0.8124 (m-30) cc_final: 0.7919 (m-30) REVERT: A9 53 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8031 (mm-30) REVERT: A9 83 ARG cc_start: 0.8479 (ttt-90) cc_final: 0.8260 (ttp-170) REVERT: BC 13 GLU cc_start: 0.9068 (tp30) cc_final: 0.8798 (tp30) REVERT: BF 13 GLU cc_start: 0.9066 (OUTLIER) cc_final: 0.8487 (tp30) REVERT: BF 83 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.8075 (ttp80) REVERT: BL 13 GLU cc_start: 0.9063 (OUTLIER) cc_final: 0.8495 (tp30) REVERT: BN 18 ASP cc_start: 0.7919 (OUTLIER) cc_final: 0.7719 (m-30) REVERT: BQ 18 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7661 (m-30) REVERT: BS 32 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.7038 (tp30) REVERT: BS 87 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8282 (mm-30) REVERT: BX 34 ARG cc_start: 0.8599 (OUTLIER) cc_final: 0.8349 (mtp180) REVERT: BZ 2 LYS cc_start: 0.9210 (OUTLIER) cc_final: 0.8751 (mttt) REVERT: B2 1 MET cc_start: 0.8539 (mtp) cc_final: 0.8319 (mpp) REVERT: B4 15 ARG cc_start: 0.8476 (tpt-90) cc_final: 0.8205 (mmm-85) REVERT: B6 13 GLU cc_start: 0.9085 (OUTLIER) cc_final: 0.8488 (tp30) REVERT: CC 13 GLU cc_start: 0.9078 (OUTLIER) cc_final: 0.8477 (tp30) REVERT: CD 32 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7191 (tp30) REVERT: CH 18 ASP cc_start: 0.8172 (m-30) cc_final: 0.7949 (m-30) REVERT: CI 83 ARG cc_start: 0.8471 (ttt-90) cc_final: 0.8222 (ttp-170) REVERT: CN 18 ASP cc_start: 0.8117 (m-30) cc_final: 0.7910 (m-30) REVERT: CO 34 ARG cc_start: 0.8460 (mtm-85) cc_final: 0.8055 (ptt-90) REVERT: CR 13 GLU cc_start: 0.9049 (OUTLIER) cc_final: 0.8844 (tp30) REVERT: CS 83 ARG cc_start: 0.8379 (mpt-90) cc_final: 0.8158 (mpt180) REVERT: CV 15 ARG cc_start: 0.8372 (tpt-90) cc_final: 0.8168 (mmm-85) REVERT: CZ 2 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8352 (mtpt) REVERT: CZ 18 ASP cc_start: 0.7922 (m-30) cc_final: 0.7676 (m-30) REVERT: C5 19 MET cc_start: 0.8808 (mtp) cc_final: 0.8441 (mtp) REVERT: C6 13 GLU cc_start: 0.9035 (tp30) cc_final: 0.8519 (tp30) REVERT: C7 83 ARG cc_start: 0.8396 (mpt-90) cc_final: 0.8190 (mpt180) REVERT: C9 83 ARG cc_start: 0.8118 (ttt-90) cc_final: 0.7887 (ttp80) REVERT: DA 15 ARG cc_start: 0.8302 (tpt-90) cc_final: 0.8077 (mmm-85) REVERT: DC 83 ARG cc_start: 0.8477 (ttt-90) cc_final: 0.8224 (ttp-170) REVERT: DD 32 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7549 (tp30) REVERT: DF 13 GLU cc_start: 0.9039 (tp30) cc_final: 0.8702 (tp30) outliers start: 320 outliers final: 136 residues processed: 2301 average time/residue: 2.1892 time to fit residues: 6675.4717 Evaluate side-chains 2301 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 2137 time to evaluate : 9.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 18 ASP Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 7 ILE Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 28 TRP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 7 ILE Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain a residue 2 LYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain g residue 45 ILE Chi-restraints excluded: chain h residue 7 ILE Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain k residue 7 ILE Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 83 ARG Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 13 GLU Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 22 GLU Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 34 ARG Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain w residue 48 VAL Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 60 GLU Chi-restraints excluded: chain AF residue 7 ILE Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AF residue 83 ARG Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AL residue 7 ILE Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AR residue 83 ARG Chi-restraints excluded: chain AS residue 7 ILE Chi-restraints excluded: chain AT residue 29 GLU Chi-restraints excluded: chain AU residue 7 ILE Chi-restraints excluded: chain AU residue 48 VAL Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 7 ILE Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A1 residue 7 ILE Chi-restraints excluded: chain A3 residue 48 VAL Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 83 ARG Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BE residue 29 GLU Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BF residue 83 ARG Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BJ residue 88 VAL Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BO residue 7 ILE Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BQ residue 44 CYS Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 1 MET Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 7 ILE Chi-restraints excluded: chain BW residue 28 TRP Chi-restraints excluded: chain BX residue 7 ILE Chi-restraints excluded: chain BX residue 34 ARG Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B5 residue 28 TRP Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 83 ARG Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 28 TRP Chi-restraints excluded: chain B9 residue 7 ILE Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CC residue 7 ILE Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CC residue 48 VAL Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CI residue 48 VAL Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 7 ILE Chi-restraints excluded: chain C4 residue 22 GLU Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 32 GLU Chi-restraints excluded: chain DI residue 7 ILE Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 6.9990 chunk 855 optimal weight: 20.0000 chunk 21 optimal weight: 2.9990 chunk 1122 optimal weight: 7.9990 chunk 622 optimal weight: 7.9990 chunk 1286 optimal weight: 10.0000 chunk 1042 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 769 optimal weight: 10.0000 chunk 1353 optimal weight: 0.8980 chunk 380 optimal weight: 0.2980 overall best weight: 3.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS M 21 HIS P 21 HIS R 58 ASN S 21 HIS 4 21 HIS 7 21 HIS l 58 ASN m 21 HIS r 58 ASN AB 21 HIS AT 21 HIS A8 21 HIS BG 58 ASN BJ 58 ASN BM 58 ASN ** BV 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 58 ASN BZ 21 HIS B2 21 HIS CB 21 HIS CQ 21 HIS CT 21 HIS C4 79 HIS DE 21 HIS DG 58 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8477 moved from start: 0.1756 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 116760 Z= 0.349 Angle : 0.560 5.515 158460 Z= 0.293 Chirality : 0.044 0.145 18960 Planarity : 0.004 0.049 20760 Dihedral : 4.373 18.632 16924 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 8.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.89 % Favored : 99.11 % Rotamer: Outliers : 3.27 % Allowed : 18.34 % Favored : 78.39 % 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: 0.48 (0.07), residues: 15540 helix: 0.70 (0.08), residues: 4200 sheet: 0.64 (0.09), residues: 3720 loop : 0.06 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRPAT 28 HIS 0.006 0.001 HISCB 21 PHE 0.023 0.001 PHECA 40 TYR 0.009 0.002 TYRCB 67 ARG 0.006 0.001 ARGB2 35 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2584 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2207 time to evaluate : 9.578 Fit side-chains revert: symmetry clash REVERT: A 79 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.8030 (tm-30) REVERT: G 18 ASP cc_start: 0.8204 (m-30) cc_final: 0.7972 (m-30) REVERT: N 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8535 (tp30) REVERT: N 83 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.8003 (ttp80) REVERT: O 32 GLU cc_start: 0.7607 (pt0) cc_final: 0.7236 (tp30) REVERT: Q 13 GLU cc_start: 0.9076 (OUTLIER) cc_final: 0.8434 (tp30) REVERT: T 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8439 (tp30) REVERT: T 83 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.8206 (ttp80) REVERT: U 83 ARG cc_start: 0.8516 (mmt90) cc_final: 0.8097 (mpt180) REVERT: V 18 ASP cc_start: 0.8072 (m-30) cc_final: 0.7857 (m-30) REVERT: W 53 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7904 (mm-30) REVERT: Y 18 ASP cc_start: 0.7994 (OUTLIER) cc_final: 0.7709 (m-30) REVERT: 1 18 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7753 (m-30) REVERT: 1 79 GLN cc_start: 0.8456 (OUTLIER) cc_final: 0.8058 (tm-30) REVERT: 2 53 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.7899 (mm-30) REVERT: 3 32 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7393 (tp30) REVERT: 4 4 MET cc_start: 0.8299 (mtt) cc_final: 0.7900 (mtt) REVERT: 5 34 ARG cc_start: 0.8674 (mtp180) cc_final: 0.8461 (mtp-110) REVERT: 9 83 ARG cc_start: 0.8542 (mmt-90) cc_final: 0.7974 (mpt180) REVERT: e 13 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8430 (tp30) REVERT: h 13 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.8418 (tp30) REVERT: i 32 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.7441 (tp30) REVERT: k 13 GLU cc_start: 0.9088 (OUTLIER) cc_final: 0.8457 (tp30) REVERT: l 32 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7459 (tp30) REVERT: p 18 ASP cc_start: 0.8169 (m-30) cc_final: 0.7925 (m-30) REVERT: p 28 TRP cc_start: 0.9297 (OUTLIER) cc_final: 0.8523 (p90) REVERT: t 13 GLU cc_start: 0.9094 (OUTLIER) cc_final: 0.8856 (tp30) REVERT: v 18 ASP cc_start: 0.8182 (m-30) cc_final: 0.7944 (m-30) REVERT: y 55 SER cc_start: 0.8670 (m) cc_final: 0.8371 (t) REVERT: y 65 LYS cc_start: 0.8520 (ptpp) cc_final: 0.7919 (ptmt) REVERT: AD 15 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.7867 (mmm-85) REVERT: AE 18 ASP cc_start: 0.8112 (m-30) cc_final: 0.7877 (m-30) REVERT: AH 2 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8439 (mtpt) REVERT: AH 18 ASP cc_start: 0.8166 (m-30) cc_final: 0.7895 (m-30) REVERT: AK 2 LYS cc_start: 0.9105 (OUTLIER) cc_final: 0.8397 (mtpt) REVERT: AK 18 ASP cc_start: 0.8126 (m-30) cc_final: 0.7872 (m-30) REVERT: AN 2 LYS cc_start: 0.9334 (OUTLIER) cc_final: 0.8929 (mttt) REVERT: AN 55 SER cc_start: 0.8657 (m) cc_final: 0.8370 (t) REVERT: AO 13 GLU cc_start: 0.9067 (OUTLIER) cc_final: 0.8801 (tp30) REVERT: AS 27 MET cc_start: 0.9082 (OUTLIER) cc_final: 0.8875 (mtt) REVERT: AT 18 ASP cc_start: 0.8230 (m-30) cc_final: 0.7986 (m-30) REVERT: AT 29 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7921 (mm-30) REVERT: AW 55 SER cc_start: 0.8600 (m) cc_final: 0.8324 (t) REVERT: AX 13 GLU cc_start: 0.9080 (tp30) cc_final: 0.8794 (tp30) REVERT: AZ 48 ASP cc_start: 0.9305 (m-30) cc_final: 0.9099 (m-30) REVERT: A6 83 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7917 (ttt90) REVERT: A8 18 ASP cc_start: 0.8156 (m-30) cc_final: 0.7936 (m-30) REVERT: A8 28 TRP cc_start: 0.9314 (OUTLIER) cc_final: 0.8962 (p90) REVERT: A9 53 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8089 (mm-30) REVERT: BC 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8817 (tp30) REVERT: BF 13 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8466 (tp30) REVERT: BF 83 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.8049 (ttp80) REVERT: BG 32 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7493 (tp30) REVERT: BI 13 GLU cc_start: 0.9061 (OUTLIER) cc_final: 0.8460 (tp30) REVERT: BJ 32 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7359 (tp30) REVERT: BK 2 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.8512 (mppt) REVERT: BL 13 GLU cc_start: 0.9097 (OUTLIER) cc_final: 0.8438 (tp30) REVERT: BN 18 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7739 (m-30) REVERT: BQ 18 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7717 (m-30) REVERT: BS 32 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7069 (tp30) REVERT: BU 53 GLU cc_start: 0.8421 (OUTLIER) cc_final: 0.7921 (mm-30) REVERT: BZ 2 LYS cc_start: 0.9260 (OUTLIER) cc_final: 0.8768 (mttt) REVERT: BZ 55 SER cc_start: 0.8606 (m) cc_final: 0.8340 (t) REVERT: BZ 65 LYS cc_start: 0.8538 (ptpp) cc_final: 0.7948 (ptmt) REVERT: B0 13 GLU cc_start: 0.9111 (OUTLIER) cc_final: 0.8714 (tp30) REVERT: B2 29 GLU cc_start: 0.8535 (OUTLIER) cc_final: 0.8122 (tp30) REVERT: B4 15 ARG cc_start: 0.8511 (tpt-90) cc_final: 0.8240 (mmm-85) REVERT: B6 13 GLU cc_start: 0.9105 (OUTLIER) cc_final: 0.8472 (tp30) REVERT: B9 13 GLU cc_start: 0.9101 (OUTLIER) cc_final: 0.8453 (tp30) REVERT: CC 13 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8523 (tp30) REVERT: CD 32 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.7258 (tp30) REVERT: CF 53 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.7846 (mm-30) REVERT: CF 83 ARG cc_start: 0.8445 (ttt-90) cc_final: 0.8208 (ttp80) REVERT: CH 18 ASP cc_start: 0.8228 (m-30) cc_final: 0.7974 (m-30) REVERT: CH 28 TRP cc_start: 0.9281 (OUTLIER) cc_final: 0.8853 (p90) REVERT: CI 83 ARG cc_start: 0.8514 (ttt-90) cc_final: 0.8287 (ttp-170) REVERT: CK 55 SER cc_start: 0.8707 (m) cc_final: 0.8435 (t) REVERT: CK 65 LYS cc_start: 0.8500 (ptpp) cc_final: 0.7881 (ptmt) REVERT: CL 13 GLU cc_start: 0.8947 (tp30) cc_final: 0.8726 (tp30) REVERT: CN 18 ASP cc_start: 0.8180 (m-30) cc_final: 0.7938 (m-30) REVERT: CQ 55 SER cc_start: 0.8675 (m) cc_final: 0.8429 (t) REVERT: CR 13 GLU cc_start: 0.9076 (OUTLIER) cc_final: 0.8839 (tp30) REVERT: CS 83 ARG cc_start: 0.8501 (mpt-90) cc_final: 0.8234 (mpt180) REVERT: CU 53 GLU cc_start: 0.8410 (OUTLIER) cc_final: 0.7815 (mm-30) REVERT: CV 15 ARG cc_start: 0.8424 (tpt-90) cc_final: 0.8201 (mmm-85) REVERT: CV 27 MET cc_start: 0.9045 (mtt) cc_final: 0.8834 (mtt) REVERT: CW 8 LYS cc_start: 0.9180 (OUTLIER) cc_final: 0.8978 (pttp) REVERT: CW 18 ASP cc_start: 0.7954 (OUTLIER) cc_final: 0.7707 (m-30) REVERT: CX 53 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.7878 (mm-30) REVERT: CZ 2 LYS cc_start: 0.9186 (OUTLIER) cc_final: 0.8337 (mtpt) REVERT: CZ 18 ASP cc_start: 0.7957 (m-30) cc_final: 0.7703 (m-30) REVERT: C0 53 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7893 (mm-30) REVERT: C2 18 ASP cc_start: 0.8008 (OUTLIER) cc_final: 0.7738 (m-30) REVERT: C6 13 GLU cc_start: 0.9085 (tp30) cc_final: 0.8561 (tp30) REVERT: C7 83 ARG cc_start: 0.8492 (mpt-90) cc_final: 0.8191 (mpt180) REVERT: C9 83 ARG cc_start: 0.8321 (ttt-90) cc_final: 0.8099 (ttp80) REVERT: DB 18 ASP cc_start: 0.8187 (m-30) cc_final: 0.7952 (m-30) REVERT: DB 28 TRP cc_start: 0.9288 (OUTLIER) cc_final: 0.8895 (p90) REVERT: DD 32 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7436 (tp30) REVERT: DE 55 SER cc_start: 0.8608 (m) cc_final: 0.8362 (t) REVERT: DF 13 GLU cc_start: 0.9090 (tp30) cc_final: 0.8708 (tp30) outliers start: 377 outliers final: 155 residues processed: 2367 average time/residue: 2.1824 time to fit residues: 6841.1283 Evaluate side-chains 2384 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 2169 time to evaluate : 9.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain M residue 79 GLN Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 83 ARG Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain S residue 79 GLN Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 18 ASP Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 13 GLU Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 2 residue 53 GLU Chi-restraints excluded: chain 3 residue 32 GLU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 7 residue 44 CYS Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain b residue 7 ILE Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain i residue 32 GLU Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 83 ARG Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 32 GLU Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain m residue 28 TRP Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain p residue 28 TRP Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AC residue 7 ILE Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AD residue 15 ARG Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AF residue 83 ARG Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AS residue 27 MET Chi-restraints excluded: chain AT residue 29 GLU Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AW residue 2 LYS Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A0 residue 83 ARG Chi-restraints excluded: chain A1 residue 7 ILE Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 83 ARG Chi-restraints excluded: chain A7 residue 7 ILE Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BE residue 79 GLN Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BF residue 83 ARG Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BG residue 32 GLU Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BJ residue 32 GLU Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 1 MET Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BU residue 53 GLU Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain B0 residue 13 GLU Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 83 ARG Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B5 residue 79 GLN Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 83 ARG Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CF residue 53 GLU Chi-restraints excluded: chain CH residue 28 TRP Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 53 GLU Chi-restraints excluded: chain CW residue 8 LYS Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain CZ residue 79 GLN Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C0 residue 53 GLU Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DB residue 28 TRP Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 32 GLU Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DI residue 7 ILE Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 8.9990 chunk 1357 optimal weight: 1.9990 chunk 298 optimal weight: 7.9990 chunk 885 optimal weight: 2.9990 chunk 372 optimal weight: 3.9990 chunk 1509 optimal weight: 3.9990 chunk 1252 optimal weight: 0.8980 chunk 698 optimal weight: 5.9990 chunk 125 optimal weight: 9.9990 chunk 499 optimal weight: 9.9990 chunk 792 optimal weight: 3.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS J 21 HIS M 21 HIS O 58 ASN P 21 HIS S 21 HIS X 58 ASN 4 21 HIS 7 21 HIS a 21 HIS d 21 HIS f 58 ASN g 21 HIS l 58 ASN m 21 HIS n 58 ASN o 58 ASN p 21 HIS AB 21 HIS AQ 21 HIS AS 58 ASN AT 21 HIS A1 58 ASN A2 21 HIS A5 21 HIS A7 58 ASN A8 21 HIS BA 58 ASN BB 21 HIS BE 21 HIS BH 21 HIS ** BV 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 21 HIS B2 21 HIS B4 58 ASN B5 21 HIS B8 21 HIS CB 21 HIS CC 58 ASN CP 58 ASN CQ 21 HIS CT 21 HIS C8 21 HIS DE 21 HIS Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.1816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 116760 Z= 0.295 Angle : 0.533 5.512 158460 Z= 0.280 Chirality : 0.043 0.142 18960 Planarity : 0.004 0.047 20760 Dihedral : 4.350 17.905 16922 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 8.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Rotamer: Outliers : 3.16 % Allowed : 18.32 % Favored : 78.52 % 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: 0.54 (0.07), residues: 15540 helix: 0.74 (0.08), residues: 4200 sheet: 0.70 (0.09), residues: 3720 loop : 0.09 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRPAT 28 HIS 0.008 0.001 HISB5 21 PHE 0.017 0.001 PHECA 40 TYR 0.007 0.001 TYRCH 67 ARG 0.007 0.001 ARGAJ 34 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2561 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 364 poor density : 2197 time to evaluate : 9.663 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8180 (m-30) cc_final: 0.7963 (m-30) REVERT: A 79 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.8053 (tm-30) REVERT: G 18 ASP cc_start: 0.8189 (m-30) cc_final: 0.7958 (m-30) REVERT: Q 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8457 (tp30) REVERT: T 13 GLU cc_start: 0.9083 (OUTLIER) cc_final: 0.8455 (tp30) REVERT: T 83 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.8263 (ttp80) REVERT: U 83 ARG cc_start: 0.8530 (mmt90) cc_final: 0.8116 (mpt180) REVERT: V 18 ASP cc_start: 0.8153 (m-30) cc_final: 0.7936 (m-30) REVERT: Y 18 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7700 (m-30) REVERT: 1 18 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7718 (m-30) REVERT: 1 79 GLN cc_start: 0.8431 (OUTLIER) cc_final: 0.8068 (tm-30) REVERT: 3 32 GLU cc_start: 0.7729 (OUTLIER) cc_final: 0.7417 (tp30) REVERT: 4 4 MET cc_start: 0.8364 (mtt) cc_final: 0.8043 (mtt) REVERT: 5 34 ARG cc_start: 0.8674 (mtp180) cc_final: 0.8472 (mtp-110) REVERT: 9 83 ARG cc_start: 0.8486 (mmt-90) cc_final: 0.7959 (mpt180) REVERT: e 13 GLU cc_start: 0.9064 (OUTLIER) cc_final: 0.8474 (tp30) REVERT: h 13 GLU cc_start: 0.9062 (OUTLIER) cc_final: 0.8447 (tp30) REVERT: k 13 GLU cc_start: 0.9088 (OUTLIER) cc_final: 0.8492 (tp30) REVERT: o 15 ARG cc_start: 0.8460 (tpt-90) cc_final: 0.8251 (mmm-85) REVERT: p 18 ASP cc_start: 0.8164 (m-30) cc_final: 0.7925 (m-30) REVERT: q 13 GLU cc_start: 0.9112 (OUTLIER) cc_final: 0.8701 (tp30) REVERT: t 13 GLU cc_start: 0.9064 (OUTLIER) cc_final: 0.8765 (tp30) REVERT: v 18 ASP cc_start: 0.8173 (m-30) cc_final: 0.7931 (m-30) REVERT: y 55 SER cc_start: 0.8664 (m) cc_final: 0.8373 (t) REVERT: y 65 LYS cc_start: 0.8525 (ptpp) cc_final: 0.7920 (ptmt) REVERT: z 13 GLU cc_start: 0.9018 (tp30) cc_final: 0.8659 (tp30) REVERT: AE 18 ASP cc_start: 0.8114 (m-30) cc_final: 0.7863 (m-30) REVERT: AE 79 GLN cc_start: 0.8601 (OUTLIER) cc_final: 0.8145 (tm-30) REVERT: AH 2 LYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8427 (mtpt) REVERT: AH 18 ASP cc_start: 0.8108 (m-30) cc_final: 0.7824 (m-30) REVERT: AK 2 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8390 (mtpt) REVERT: AK 18 ASP cc_start: 0.8103 (m-30) cc_final: 0.7863 (m-30) REVERT: AN 2 LYS cc_start: 0.9335 (OUTLIER) cc_final: 0.8922 (mttt) REVERT: AN 55 SER cc_start: 0.8642 (m) cc_final: 0.8363 (t) REVERT: AO 13 GLU cc_start: 0.9063 (OUTLIER) cc_final: 0.8766 (tp30) REVERT: AR 53 GLU cc_start: 0.8421 (OUTLIER) cc_final: 0.7827 (mm-30) REVERT: AR 83 ARG cc_start: 0.8301 (ttt-90) cc_final: 0.7867 (ttp80) REVERT: AS 27 MET cc_start: 0.9047 (OUTLIER) cc_final: 0.8823 (mtt) REVERT: AT 18 ASP cc_start: 0.8217 (m-30) cc_final: 0.7985 (m-30) REVERT: AT 29 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7948 (mm-30) REVERT: AW 55 SER cc_start: 0.8589 (m) cc_final: 0.8321 (t) REVERT: AX 13 GLU cc_start: 0.9061 (OUTLIER) cc_final: 0.8806 (tp30) REVERT: A3 13 GLU cc_start: 0.9103 (OUTLIER) cc_final: 0.8653 (tp30) REVERT: A7 32 GLU cc_start: 0.7357 (pt0) cc_final: 0.7049 (pm20) REVERT: A8 18 ASP cc_start: 0.8131 (m-30) cc_final: 0.7903 (m-30) REVERT: A8 28 TRP cc_start: 0.9318 (OUTLIER) cc_final: 0.8867 (p90) REVERT: BB 55 SER cc_start: 0.8669 (m) cc_final: 0.8359 (t) REVERT: BC 13 GLU cc_start: 0.9078 (OUTLIER) cc_final: 0.8799 (tp30) REVERT: BF 13 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.8483 (tp30) REVERT: BF 66 ASP cc_start: 0.7081 (OUTLIER) cc_final: 0.6821 (t0) REVERT: BF 83 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.8085 (ttp80) REVERT: BI 13 GLU cc_start: 0.9056 (OUTLIER) cc_final: 0.8537 (tp30) REVERT: BK 2 LYS cc_start: 0.9230 (OUTLIER) cc_final: 0.8493 (mppt) REVERT: BL 13 GLU cc_start: 0.9100 (OUTLIER) cc_final: 0.8453 (tp30) REVERT: BQ 18 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7700 (m-30) REVERT: BS 32 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.7099 (tp30) REVERT: BV 32 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7254 (tp30) REVERT: BZ 2 LYS cc_start: 0.9267 (OUTLIER) cc_final: 0.8820 (mttt) REVERT: BZ 55 SER cc_start: 0.8626 (m) cc_final: 0.8359 (t) REVERT: BZ 65 LYS cc_start: 0.8552 (ptpp) cc_final: 0.7942 (ptmt) REVERT: B0 13 GLU cc_start: 0.9098 (tp30) cc_final: 0.8732 (tp30) REVERT: B2 29 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.8154 (tp30) REVERT: B3 53 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.7848 (mm-30) REVERT: B4 15 ARG cc_start: 0.8532 (tpt-90) cc_final: 0.8260 (mmm-85) REVERT: B6 13 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8488 (tp30) REVERT: B9 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8449 (tp30) REVERT: CC 13 GLU cc_start: 0.9096 (OUTLIER) cc_final: 0.8520 (tp30) REVERT: CD 32 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7336 (tp30) REVERT: CF 53 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.7881 (mm-30) REVERT: CH 18 ASP cc_start: 0.8188 (m-30) cc_final: 0.7947 (m-30) REVERT: CI 83 ARG cc_start: 0.8535 (ttt-90) cc_final: 0.8304 (ttp-170) REVERT: CK 55 SER cc_start: 0.8663 (m) cc_final: 0.8404 (t) REVERT: CK 65 LYS cc_start: 0.8477 (ptpp) cc_final: 0.7878 (ptmt) REVERT: CL 13 GLU cc_start: 0.8938 (tp30) cc_final: 0.8712 (tp30) REVERT: CM 7 ILE cc_start: 0.9057 (OUTLIER) cc_final: 0.8851 (pp) REVERT: CN 18 ASP cc_start: 0.8187 (m-30) cc_final: 0.7951 (m-30) REVERT: CQ 55 SER cc_start: 0.8678 (m) cc_final: 0.8445 (t) REVERT: CR 13 GLU cc_start: 0.9058 (OUTLIER) cc_final: 0.8810 (tp30) REVERT: CS 83 ARG cc_start: 0.8463 (mpt-90) cc_final: 0.8211 (mpt180) REVERT: CU 53 GLU cc_start: 0.8379 (OUTLIER) cc_final: 0.7795 (mm-30) REVERT: CV 15 ARG cc_start: 0.8432 (tpt-90) cc_final: 0.8188 (mmm-85) REVERT: CW 8 LYS cc_start: 0.9172 (OUTLIER) cc_final: 0.8963 (pttp) REVERT: CW 18 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7676 (m-30) REVERT: CZ 2 LYS cc_start: 0.9166 (OUTLIER) cc_final: 0.8351 (mtpt) REVERT: CZ 18 ASP cc_start: 0.7940 (m-30) cc_final: 0.7705 (m-30) REVERT: C2 18 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7752 (m-30) REVERT: C6 13 GLU cc_start: 0.9082 (tp30) cc_final: 0.8726 (tp30) REVERT: C7 83 ARG cc_start: 0.8461 (mpt-90) cc_final: 0.8199 (mpt180) REVERT: C9 83 ARG cc_start: 0.8319 (ttt-90) cc_final: 0.8040 (ttp80) REVERT: DB 18 ASP cc_start: 0.8198 (m-30) cc_final: 0.7964 (m-30) REVERT: DB 28 TRP cc_start: 0.9292 (OUTLIER) cc_final: 0.8879 (p90) REVERT: DD 32 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.7518 (tp30) REVERT: DD 83 ARG cc_start: 0.8325 (OUTLIER) cc_final: 0.7553 (mpt-90) REVERT: DE 55 SER cc_start: 0.8595 (m) cc_final: 0.8347 (t) REVERT: DE 65 LYS cc_start: 0.8533 (ptpp) cc_final: 0.7935 (ptmt) REVERT: DF 13 GLU cc_start: 0.9089 (tp30) cc_final: 0.8766 (tp30) outliers start: 364 outliers final: 162 residues processed: 2357 average time/residue: 2.3410 time to fit residues: 7352.2425 Evaluate side-chains 2382 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2168 time to evaluate : 9.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 2 LYS Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain G residue 44 CYS Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain M residue 79 GLN Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain P residue 79 GLN Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain S residue 79 GLN Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 18 ASP Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 7 ILE Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 13 GLU Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 3 residue 32 GLU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 4 residue 79 GLN Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 7 residue 44 CYS Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain a residue 2 LYS Chi-restraints excluded: chain b residue 7 ILE Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain f residue 48 VAL Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 7 ILE Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 83 ARG Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain w residue 13 GLU Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AC residue 83 ARG Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 2 LYS Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AR residue 53 GLU Chi-restraints excluded: chain AS residue 27 MET Chi-restraints excluded: chain AT residue 29 GLU Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 13 GLU Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A1 residue 7 ILE Chi-restraints excluded: chain A3 residue 13 GLU Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A6 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BE residue 79 GLN Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BF residue 66 ASP Chi-restraints excluded: chain BF residue 83 ARG Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 45 ILE Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 1 MET Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BU residue 7 ILE Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BV residue 32 GLU Chi-restraints excluded: chain BX residue 13 GLU Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 53 GLU Chi-restraints excluded: chain B5 residue 79 GLN Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 83 ARG Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CF residue 53 GLU Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 53 GLU Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CW residue 8 LYS Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C7 residue 12 ILE Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DB residue 28 TRP Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 32 GLU Chi-restraints excluded: chain DD residue 83 ARG Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 83 ARG Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.7980 chunk 170 optimal weight: 4.9990 chunk 859 optimal weight: 0.7980 chunk 1102 optimal weight: 4.9990 chunk 854 optimal weight: 8.9990 chunk 1270 optimal weight: 6.9990 chunk 842 optimal weight: 4.9990 chunk 1503 optimal weight: 0.9990 chunk 940 optimal weight: 6.9990 chunk 916 optimal weight: 2.9990 chunk 694 optimal weight: 2.9990 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS I 58 ASN J 21 HIS L 58 ASN M 21 HIS P 21 HIS S 21 HIS 4 21 HIS 7 21 HIS a 21 HIS d 21 HIS g 21 HIS m 21 HIS p 21 HIS AB 21 HIS AQ 21 HIS AT 21 HIS A2 21 HIS A5 21 HIS A8 21 HIS BB 21 HIS BE 21 HIS BH 21 HIS BK 21 HIS BM 58 ASN BV 58 ASN BZ 21 HIS B2 21 HIS B5 21 HIS B8 21 HIS CB 21 HIS CQ 21 HIS CT 21 HIS CV 85 HIS C8 21 HIS DE 21 HIS DH 21 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.1847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 116760 Z= 0.213 Angle : 0.493 5.846 158460 Z= 0.260 Chirality : 0.042 0.136 18960 Planarity : 0.004 0.044 20760 Dihedral : 4.144 16.976 16920 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 8.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.84 % Favored : 99.16 % Rotamer: Outliers : 2.93 % Allowed : 18.93 % Favored : 78.14 % 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: 0.66 (0.07), residues: 15540 helix: 0.90 (0.08), residues: 4200 sheet: 0.71 (0.09), residues: 3720 loop : 0.16 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRPAT 28 HIS 0.007 0.001 HISB5 21 PHE 0.009 0.001 PHECA 40 TYR 0.005 0.001 TYRCH 67 ARG 0.006 0.000 ARGBF 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2521 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 2184 time to evaluate : 9.669 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 GLN cc_start: 0.8395 (OUTLIER) cc_final: 0.7997 (tm-30) REVERT: F 13 GLU cc_start: 0.9089 (OUTLIER) cc_final: 0.8696 (tp30) REVERT: F 83 ARG cc_start: 0.8484 (ttt-90) cc_final: 0.8250 (ttp-170) REVERT: G 18 ASP cc_start: 0.8174 (m-30) cc_final: 0.7957 (m-30) REVERT: H 13 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.8696 (tp30) REVERT: K 13 GLU cc_start: 0.9035 (tp30) cc_final: 0.8603 (tp30) REVERT: Q 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8470 (tp30) REVERT: T 13 GLU cc_start: 0.9073 (OUTLIER) cc_final: 0.8441 (tp30) REVERT: T 83 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.8194 (ttp80) REVERT: V 18 ASP cc_start: 0.8056 (m-30) cc_final: 0.7835 (m-30) REVERT: 1 18 ASP cc_start: 0.7989 (OUTLIER) cc_final: 0.7695 (m-30) REVERT: 1 79 GLN cc_start: 0.8423 (OUTLIER) cc_final: 0.8078 (tm-30) REVERT: 5 34 ARG cc_start: 0.8652 (mtp180) cc_final: 0.8422 (mtp-110) REVERT: 8 13 GLU cc_start: 0.9006 (tp30) cc_final: 0.8699 (tp30) REVERT: 9 83 ARG cc_start: 0.8404 (mmt-90) cc_final: 0.7883 (mpt180) REVERT: e 13 GLU cc_start: 0.9076 (OUTLIER) cc_final: 0.8445 (tp30) REVERT: h 13 GLU cc_start: 0.9082 (OUTLIER) cc_final: 0.8470 (tp30) REVERT: k 13 GLU cc_start: 0.9092 (OUTLIER) cc_final: 0.8475 (tp30) REVERT: o 15 ARG cc_start: 0.8450 (tpt-90) cc_final: 0.8236 (mmm-85) REVERT: p 18 ASP cc_start: 0.8154 (m-30) cc_final: 0.7918 (m-30) REVERT: q 13 GLU cc_start: 0.9087 (OUTLIER) cc_final: 0.8411 (tp30) REVERT: t 13 GLU cc_start: 0.9047 (OUTLIER) cc_final: 0.8731 (tp30) REVERT: v 18 ASP cc_start: 0.8169 (m-30) cc_final: 0.7939 (m-30) REVERT: w 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8747 (tp30) REVERT: w 34 ARG cc_start: 0.8560 (mtm-85) cc_final: 0.8300 (ptt-90) REVERT: w 83 ARG cc_start: 0.8502 (ttt-90) cc_final: 0.8268 (ttp-170) REVERT: y 55 SER cc_start: 0.8586 (m) cc_final: 0.8283 (t) REVERT: y 65 LYS cc_start: 0.8556 (ptpp) cc_final: 0.7962 (ptmt) REVERT: AB 18 ASP cc_start: 0.8311 (m-30) cc_final: 0.8108 (m-30) REVERT: AD 15 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.7766 (mmm-85) REVERT: AE 18 ASP cc_start: 0.8076 (m-30) cc_final: 0.7873 (m-30) REVERT: AE 79 GLN cc_start: 0.8617 (OUTLIER) cc_final: 0.8190 (tm-30) REVERT: AH 2 LYS cc_start: 0.9081 (OUTLIER) cc_final: 0.8417 (mtpt) REVERT: AH 18 ASP cc_start: 0.8103 (m-30) cc_final: 0.7828 (m-30) REVERT: AH 79 GLN cc_start: 0.8586 (OUTLIER) cc_final: 0.8108 (tm-30) REVERT: AK 2 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8398 (mtpt) REVERT: AK 18 ASP cc_start: 0.8053 (m-30) cc_final: 0.7835 (m-30) REVERT: AN 2 LYS cc_start: 0.9321 (OUTLIER) cc_final: 0.8940 (mttt) REVERT: AN 55 SER cc_start: 0.8580 (m) cc_final: 0.8280 (t) REVERT: AO 13 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8724 (tp30) REVERT: AR 83 ARG cc_start: 0.8339 (ttt-90) cc_final: 0.7989 (ttp80) REVERT: AT 18 ASP cc_start: 0.8198 (m-30) cc_final: 0.7975 (m-30) REVERT: AX 13 GLU cc_start: 0.9044 (OUTLIER) cc_final: 0.8774 (tp30) REVERT: A3 83 ARG cc_start: 0.8509 (ttt-90) cc_final: 0.8244 (ttp-170) REVERT: A7 32 GLU cc_start: 0.7116 (pt0) cc_final: 0.6881 (pm20) REVERT: A8 18 ASP cc_start: 0.8137 (m-30) cc_final: 0.7920 (m-30) REVERT: A9 83 ARG cc_start: 0.8487 (ttt-90) cc_final: 0.8240 (ttp-170) REVERT: BC 13 GLU cc_start: 0.9044 (OUTLIER) cc_final: 0.8773 (tp30) REVERT: BF 13 GLU cc_start: 0.9068 (OUTLIER) cc_final: 0.8514 (tp30) REVERT: BF 66 ASP cc_start: 0.7141 (OUTLIER) cc_final: 0.6864 (t0) REVERT: BF 83 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.8091 (ttp80) REVERT: BI 13 GLU cc_start: 0.9030 (OUTLIER) cc_final: 0.8575 (tp30) REVERT: BK 2 LYS cc_start: 0.9239 (OUTLIER) cc_final: 0.8529 (mppt) REVERT: BL 13 GLU cc_start: 0.9085 (OUTLIER) cc_final: 0.8470 (tp30) REVERT: BN 2 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8438 (mtpt) REVERT: BN 18 ASP cc_start: 0.7958 (OUTLIER) cc_final: 0.7705 (m-30) REVERT: BN 79 GLN cc_start: 0.8595 (OUTLIER) cc_final: 0.8096 (tm-30) REVERT: BQ 18 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7647 (m-30) REVERT: BS 32 GLU cc_start: 0.7530 (OUTLIER) cc_final: 0.7137 (tp30) REVERT: BS 87 GLU cc_start: 0.8613 (mm-30) cc_final: 0.8347 (mm-30) REVERT: BV 32 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7289 (tp30) REVERT: BW 18 ASP cc_start: 0.8207 (m-30) cc_final: 0.8004 (m-30) REVERT: BZ 2 LYS cc_start: 0.9247 (OUTLIER) cc_final: 0.8826 (mttt) REVERT: BZ 65 LYS cc_start: 0.8551 (ptpp) cc_final: 0.7951 (ptmt) REVERT: B2 29 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8211 (tp30) REVERT: B4 15 ARG cc_start: 0.8526 (tpt-90) cc_final: 0.8240 (mmm-85) REVERT: B6 13 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8522 (tp30) REVERT: B6 66 ASP cc_start: 0.7013 (OUTLIER) cc_final: 0.6319 (t70) REVERT: B9 13 GLU cc_start: 0.9072 (OUTLIER) cc_final: 0.8619 (tp30) REVERT: CC 13 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8512 (tp30) REVERT: CD 32 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7341 (tp30) REVERT: CH 18 ASP cc_start: 0.8168 (m-30) cc_final: 0.7953 (m-30) REVERT: CI 83 ARG cc_start: 0.8546 (ttt-90) cc_final: 0.8311 (ttp-170) REVERT: CK 55 SER cc_start: 0.8625 (m) cc_final: 0.8354 (t) REVERT: CK 65 LYS cc_start: 0.8485 (ptpp) cc_final: 0.7883 (ptmt) REVERT: CM 7 ILE cc_start: 0.9055 (OUTLIER) cc_final: 0.8844 (pp) REVERT: CN 18 ASP cc_start: 0.8161 (m-30) cc_final: 0.7951 (m-30) REVERT: CO 34 ARG cc_start: 0.8566 (mtm-85) cc_final: 0.8049 (ptt-90) REVERT: CQ 55 SER cc_start: 0.8573 (m) cc_final: 0.8335 (t) REVERT: CR 13 GLU cc_start: 0.9028 (OUTLIER) cc_final: 0.8787 (tp30) REVERT: CS 83 ARG cc_start: 0.8432 (mpt-90) cc_final: 0.8188 (mpt180) REVERT: CV 15 ARG cc_start: 0.8447 (tpt-90) cc_final: 0.8192 (mmm-85) REVERT: CW 18 ASP cc_start: 0.7944 (OUTLIER) cc_final: 0.7652 (m-30) REVERT: CZ 2 LYS cc_start: 0.9137 (OUTLIER) cc_final: 0.8404 (mtpt) REVERT: CZ 18 ASP cc_start: 0.7992 (m-30) cc_final: 0.7717 (m-30) REVERT: C2 18 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7729 (m-30) REVERT: C6 13 GLU cc_start: 0.9053 (tp30) cc_final: 0.8754 (tp30) REVERT: C7 83 ARG cc_start: 0.8418 (mpt-90) cc_final: 0.8161 (mpt180) REVERT: C9 83 ARG cc_start: 0.8305 (ttt-90) cc_final: 0.8065 (ttp80) REVERT: DB 18 ASP cc_start: 0.8183 (m-30) cc_final: 0.7956 (m-30) REVERT: DB 79 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.7940 (tm-30) REVERT: DC 13 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.8653 (tp30) REVERT: DC 83 ARG cc_start: 0.8498 (ttt-90) cc_final: 0.8256 (ttp-170) REVERT: DD 83 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7285 (mpt-90) REVERT: DE 55 SER cc_start: 0.8489 (m) cc_final: 0.8223 (t) REVERT: DE 65 LYS cc_start: 0.8527 (ptpp) cc_final: 0.7932 (ptmt) REVERT: DF 13 GLU cc_start: 0.9065 (tp30) cc_final: 0.8813 (tp30) outliers start: 337 outliers final: 159 residues processed: 2326 average time/residue: 2.2818 time to fit residues: 7054.0003 Evaluate side-chains 2367 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 2158 time to evaluate : 9.412 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain F residue 13 GLU Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 2 LYS Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain G residue 44 CYS Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain N residue 7 ILE Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 48 VAL Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain P residue 79 GLN Chi-restraints excluded: chain Q residue 7 ILE Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain T residue 7 ILE Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain T residue 83 ARG Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain W residue 7 ILE Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Y residue 60 GLU Chi-restraints excluded: chain Z residue 7 ILE Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 4 residue 79 GLN Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain a residue 2 LYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 79 GLN Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 48 VAL Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 7 ILE Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain k residue 83 ARG Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain w residue 13 GLU Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AD residue 15 ARG Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AG residue 7 ILE Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AQ residue 44 CYS Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AX residue 13 GLU Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A0 residue 83 ARG Chi-restraints excluded: chain A3 residue 13 GLU Chi-restraints excluded: chain A3 residue 48 VAL Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BB residue 44 CYS Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BE residue 79 GLN Chi-restraints excluded: chain BF residue 7 ILE Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BF residue 66 ASP Chi-restraints excluded: chain BF residue 83 ARG Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BI residue 7 ILE Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 45 ILE Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 7 ILE Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 2 LYS Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 7 ILE Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BV residue 32 GLU Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain BZ residue 44 CYS Chi-restraints excluded: chain B0 residue 13 GLU Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 83 ARG Chi-restraints excluded: chain B6 residue 7 ILE Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 48 VAL Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B6 residue 83 ARG Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 48 VAL Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CC residue 48 VAL Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CD residue 48 VAL Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CO residue 7 ILE Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 7 ILE Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain C0 residue 7 ILE Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C5 residue 44 CYS Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C7 residue 12 ILE Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 13 GLU Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 83 ARG Chi-restraints excluded: chain DE residue 44 CYS Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 83 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 4.9990 chunk 600 optimal weight: 4.9990 chunk 898 optimal weight: 20.0000 chunk 452 optimal weight: 5.9990 chunk 295 optimal weight: 4.9990 chunk 291 optimal weight: 9.9990 chunk 955 optimal weight: 10.0000 chunk 1024 optimal weight: 10.0000 chunk 743 optimal weight: 6.9990 chunk 140 optimal weight: 0.7980 chunk 1181 optimal weight: 10.0000 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS J 21 HIS M 21 HIS P 21 HIS S 21 HIS 4 21 HIS 7 21 HIS a 21 HIS c 58 ASN d 21 HIS g 21 HIS m 21 HIS p 21 HIS AB 21 HIS AQ 21 HIS AT 21 HIS A2 21 HIS A5 21 HIS A8 21 HIS BB 21 HIS BE 21 HIS BH 21 HIS BK 21 HIS BM 58 ASN BZ 21 HIS B1 58 ASN B2 21 HIS B5 21 HIS B8 21 HIS CB 21 HIS CQ 21 HIS CT 21 HIS C7 58 ASN C8 21 HIS DA 58 ASN DE 21 HIS DH 21 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.1927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 116760 Z= 0.425 Angle : 0.603 8.295 158460 Z= 0.314 Chirality : 0.045 0.142 18960 Planarity : 0.004 0.045 20760 Dihedral : 4.597 19.167 16920 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 3.39 % Allowed : 18.49 % Favored : 78.12 % 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: 0.46 (0.07), residues: 15540 helix: 0.59 (0.08), residues: 4200 sheet: 0.74 (0.09), residues: 3720 loop : 0.05 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP 1 28 HIS 0.007 0.001 HISB5 21 PHE 0.017 0.002 PHECA 40 TYR 0.009 0.002 TYRCH 67 ARG 0.008 0.001 ARG h 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2576 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 2186 time to evaluate : 9.695 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 79 GLN cc_start: 0.8472 (OUTLIER) cc_final: 0.8058 (tm-30) REVERT: G 18 ASP cc_start: 0.8207 (m-30) cc_final: 0.7973 (m-30) REVERT: J 55 SER cc_start: 0.8731 (m) cc_final: 0.8443 (t) REVERT: K 13 GLU cc_start: 0.9085 (tp30) cc_final: 0.8563 (tp30) REVERT: L 7 ILE cc_start: 0.9101 (OUTLIER) cc_final: 0.8896 (pp) REVERT: N 13 GLU cc_start: 0.9079 (OUTLIER) cc_final: 0.8491 (tp30) REVERT: N 83 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.8086 (ttp80) REVERT: P 79 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.7957 (tm-30) REVERT: Q 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8430 (tp30) REVERT: T 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8421 (tp30) REVERT: V 18 ASP cc_start: 0.8184 (m-30) cc_final: 0.7957 (m-30) REVERT: W 53 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.7934 (mm-30) REVERT: 0 32 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.7278 (tp30) REVERT: 1 18 ASP cc_start: 0.8014 (OUTLIER) cc_final: 0.7738 (m-30) REVERT: 1 79 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.8084 (tm-30) REVERT: 2 53 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.7912 (mm-30) REVERT: 3 32 GLU cc_start: 0.7704 (OUTLIER) cc_final: 0.7382 (tp30) REVERT: 5 34 ARG cc_start: 0.8720 (mtp180) cc_final: 0.8519 (mtp-110) REVERT: 8 13 GLU cc_start: 0.9054 (tp30) cc_final: 0.8675 (tp30) REVERT: 9 83 ARG cc_start: 0.8489 (mmt-90) cc_final: 0.7945 (mpt180) REVERT: e 13 GLU cc_start: 0.9083 (OUTLIER) cc_final: 0.8435 (tp30) REVERT: e 66 ASP cc_start: 0.7089 (OUTLIER) cc_final: 0.6849 (t0) REVERT: h 13 GLU cc_start: 0.9082 (OUTLIER) cc_final: 0.8419 (tp30) REVERT: k 13 GLU cc_start: 0.9095 (OUTLIER) cc_final: 0.8456 (tp30) REVERT: o 15 ARG cc_start: 0.8512 (tpt-90) cc_final: 0.8289 (mmm-85) REVERT: p 18 ASP cc_start: 0.8191 (m-30) cc_final: 0.7939 (m-30) REVERT: s 55 SER cc_start: 0.8636 (m) cc_final: 0.8366 (t) REVERT: t 13 GLU cc_start: 0.9092 (OUTLIER) cc_final: 0.8831 (tp30) REVERT: v 18 ASP cc_start: 0.8189 (m-30) cc_final: 0.7936 (m-30) REVERT: y 19 MET cc_start: 0.8731 (mtp) cc_final: 0.8345 (mtp) REVERT: y 55 SER cc_start: 0.8720 (m) cc_final: 0.8466 (t) REVERT: y 65 LYS cc_start: 0.8543 (ptpp) cc_final: 0.7964 (ptmt) REVERT: y 79 GLN cc_start: 0.8358 (OUTLIER) cc_final: 0.7974 (tp40) REVERT: AB 18 ASP cc_start: 0.8378 (m-30) cc_final: 0.8158 (m-30) REVERT: AD 15 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7817 (mmm-85) REVERT: AE 18 ASP cc_start: 0.8141 (m-30) cc_final: 0.7895 (m-30) REVERT: AE 79 GLN cc_start: 0.8631 (OUTLIER) cc_final: 0.8181 (tm-30) REVERT: AH 2 LYS cc_start: 0.9200 (OUTLIER) cc_final: 0.8459 (mtpt) REVERT: AH 18 ASP cc_start: 0.8192 (m-30) cc_final: 0.7930 (m-30) REVERT: AH 79 GLN cc_start: 0.8613 (OUTLIER) cc_final: 0.8147 (tm-30) REVERT: AK 2 LYS cc_start: 0.9132 (OUTLIER) cc_final: 0.8391 (mtpt) REVERT: AK 18 ASP cc_start: 0.8219 (m-30) cc_final: 0.7969 (m-30) REVERT: AN 2 LYS cc_start: 0.9366 (OUTLIER) cc_final: 0.8962 (mttt) REVERT: AN 55 SER cc_start: 0.8724 (m) cc_final: 0.8465 (t) REVERT: AO 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8806 (tp30) REVERT: AR 53 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.7836 (mm-30) REVERT: AR 83 ARG cc_start: 0.8408 (ttt-90) cc_final: 0.8079 (ttp80) REVERT: AS 27 MET cc_start: 0.9073 (mtt) cc_final: 0.8867 (mtt) REVERT: AT 18 ASP cc_start: 0.8207 (m-30) cc_final: 0.7963 (m-30) REVERT: AT 79 GLN cc_start: 0.8470 (OUTLIER) cc_final: 0.8023 (tm-30) REVERT: AU 13 GLU cc_start: 0.9092 (OUTLIER) cc_final: 0.8654 (tp30) REVERT: AW 55 SER cc_start: 0.8627 (m) cc_final: 0.8387 (t) REVERT: AW 65 LYS cc_start: 0.8521 (ptpp) cc_final: 0.7926 (ptmt) REVERT: AX 13 GLU cc_start: 0.9071 (OUTLIER) cc_final: 0.8806 (tp30) REVERT: A6 53 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.7835 (mm-30) REVERT: A6 83 ARG cc_start: 0.8366 (ttt-90) cc_final: 0.8094 (ttp80) REVERT: A7 32 GLU cc_start: 0.7565 (pt0) cc_final: 0.7251 (pm20) REVERT: A8 18 ASP cc_start: 0.8186 (m-30) cc_final: 0.7945 (m-30) REVERT: A9 53 GLU cc_start: 0.8542 (OUTLIER) cc_final: 0.8085 (mm-30) REVERT: BA 27 MET cc_start: 0.9019 (OUTLIER) cc_final: 0.8793 (mtt) REVERT: BB 55 SER cc_start: 0.8744 (m) cc_final: 0.8477 (t) REVERT: BB 65 LYS cc_start: 0.8568 (ptpp) cc_final: 0.7971 (ptmt) REVERT: BC 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8805 (tp30) REVERT: BF 13 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.8480 (tp30) REVERT: BI 13 GLU cc_start: 0.9081 (OUTLIER) cc_final: 0.8472 (tp30) REVERT: BK 2 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.8483 (mppt) REVERT: BL 13 GLU cc_start: 0.9103 (OUTLIER) cc_final: 0.8447 (tp30) REVERT: BL 66 ASP cc_start: 0.7080 (OUTLIER) cc_final: 0.6852 (t0) REVERT: BN 2 LYS cc_start: 0.9195 (OUTLIER) cc_final: 0.8425 (mtpt) REVERT: BN 18 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7725 (m-30) REVERT: BN 79 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8130 (tm-30) REVERT: BO 53 GLU cc_start: 0.8409 (OUTLIER) cc_final: 0.7922 (mm-30) REVERT: BQ 18 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.7692 (m-30) REVERT: BS 32 GLU cc_start: 0.7442 (OUTLIER) cc_final: 0.7055 (tp30) REVERT: BU 53 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.7932 (mm-30) REVERT: BV 32 GLU cc_start: 0.7686 (OUTLIER) cc_final: 0.7269 (tp30) REVERT: BW 18 ASP cc_start: 0.8213 (m-30) cc_final: 0.7994 (m-30) REVERT: BZ 2 LYS cc_start: 0.9303 (OUTLIER) cc_final: 0.8837 (mttt) REVERT: BZ 55 SER cc_start: 0.8627 (m) cc_final: 0.8385 (t) REVERT: BZ 65 LYS cc_start: 0.8582 (ptpp) cc_final: 0.7986 (ptmt) REVERT: B0 13 GLU cc_start: 0.9113 (OUTLIER) cc_final: 0.8835 (tp30) REVERT: B0 94 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.7548 (mptt) REVERT: B2 29 GLU cc_start: 0.8577 (OUTLIER) cc_final: 0.8216 (tp30) REVERT: B3 53 GLU cc_start: 0.8404 (OUTLIER) cc_final: 0.7834 (mm-30) REVERT: B6 13 GLU cc_start: 0.9101 (OUTLIER) cc_final: 0.8465 (tp30) REVERT: B6 66 ASP cc_start: 0.7048 (OUTLIER) cc_final: 0.6847 (t0) REVERT: B9 13 GLU cc_start: 0.9122 (OUTLIER) cc_final: 0.8445 (tp30) REVERT: B9 66 ASP cc_start: 0.7020 (OUTLIER) cc_final: 0.6787 (t0) REVERT: CC 13 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8464 (tp30) REVERT: CD 32 GLU cc_start: 0.7603 (OUTLIER) cc_final: 0.7387 (tp30) REVERT: CF 53 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7845 (mm-30) REVERT: CH 18 ASP cc_start: 0.8234 (m-30) cc_final: 0.7982 (m-30) REVERT: CI 34 ARG cc_start: 0.8623 (mtm-85) cc_final: 0.8331 (mtm-85) REVERT: CJ 27 MET cc_start: 0.9036 (OUTLIER) cc_final: 0.8827 (mtt) REVERT: CK 55 SER cc_start: 0.8726 (m) cc_final: 0.8485 (t) REVERT: CK 65 LYS cc_start: 0.8514 (ptpp) cc_final: 0.7914 (ptmt) REVERT: CM 7 ILE cc_start: 0.9074 (OUTLIER) cc_final: 0.8862 (pp) REVERT: CN 18 ASP cc_start: 0.8198 (m-30) cc_final: 0.7955 (m-30) REVERT: CO 34 ARG cc_start: 0.8630 (mtm-85) cc_final: 0.8293 (mtm-85) REVERT: CQ 55 SER cc_start: 0.8726 (m) cc_final: 0.8486 (t) REVERT: CR 13 GLU cc_start: 0.9076 (OUTLIER) cc_final: 0.8820 (tp30) REVERT: CS 83 ARG cc_start: 0.8514 (mpt-90) cc_final: 0.8228 (mpt180) REVERT: CU 53 GLU cc_start: 0.8400 (OUTLIER) cc_final: 0.7826 (mm-30) REVERT: CV 15 ARG cc_start: 0.8493 (tpt-90) cc_final: 0.8229 (mmm-85) REVERT: CW 18 ASP cc_start: 0.7981 (OUTLIER) cc_final: 0.7682 (m-30) REVERT: CZ 2 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8346 (mtpt) REVERT: CZ 18 ASP cc_start: 0.8105 (m-30) cc_final: 0.7861 (m-30) REVERT: C0 53 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7942 (mm-30) REVERT: C2 18 ASP cc_start: 0.8051 (OUTLIER) cc_final: 0.7790 (m-30) REVERT: C2 19 MET cc_start: 0.8850 (mtp) cc_final: 0.8612 (mtp) REVERT: C5 55 SER cc_start: 0.8617 (m) cc_final: 0.8363 (t) REVERT: C6 13 GLU cc_start: 0.9105 (tp30) cc_final: 0.8679 (tp30) REVERT: C7 83 ARG cc_start: 0.8503 (mpt-90) cc_final: 0.8233 (mpt180) REVERT: C9 83 ARG cc_start: 0.8343 (ttt-90) cc_final: 0.8091 (ttp80) REVERT: DB 18 ASP cc_start: 0.8220 (m-30) cc_final: 0.7977 (m-30) REVERT: DB 28 TRP cc_start: 0.9294 (OUTLIER) cc_final: 0.8815 (p90) REVERT: DB 79 GLN cc_start: 0.8321 (OUTLIER) cc_final: 0.7972 (tm-30) REVERT: DC 34 ARG cc_start: 0.8628 (mtm-85) cc_final: 0.8333 (mtm-85) REVERT: DD 32 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7440 (tp30) REVERT: DD 83 ARG cc_start: 0.8367 (OUTLIER) cc_final: 0.7538 (mpt-90) REVERT: DE 55 SER cc_start: 0.8692 (m) cc_final: 0.8454 (t) REVERT: DE 65 LYS cc_start: 0.8572 (ptpp) cc_final: 0.7983 (ptmt) REVERT: DE 79 GLN cc_start: 0.8327 (OUTLIER) cc_final: 0.7962 (tp40) REVERT: DF 13 GLU cc_start: 0.9096 (tp30) cc_final: 0.8757 (tp30) outliers start: 390 outliers final: 181 residues processed: 2363 average time/residue: 2.1965 time to fit residues: 6873.9528 Evaluate side-chains 2422 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 2169 time to evaluate : 9.617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain F residue 13 GLU Chi-restraints excluded: chain F residue 48 VAL Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain G residue 44 CYS Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain L residue 7 ILE Chi-restraints excluded: chain M residue 79 GLN Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 83 ARG Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain P residue 79 GLN Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain S residue 79 GLN Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 28 TRP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 13 GLU Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 2 residue 53 GLU Chi-restraints excluded: chain 3 residue 32 GLU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 4 residue 79 GLN Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 6 residue 48 VAL Chi-restraints excluded: chain 7 residue 44 CYS Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain c residue 7 ILE Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 79 GLN Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 66 ASP Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain f residue 48 VAL Chi-restraints excluded: chain g residue 79 GLN Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain s residue 2 LYS Chi-restraints excluded: chain s residue 44 CYS Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain w residue 13 GLU Chi-restraints excluded: chain w residue 48 VAL Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain x residue 48 VAL Chi-restraints excluded: chain y residue 79 GLN Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AC residue 83 ARG Chi-restraints excluded: chain AD residue 7 ILE Chi-restraints excluded: chain AD residue 15 ARG Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AG residue 7 ILE Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AQ residue 44 CYS Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AR residue 53 GLU Chi-restraints excluded: chain AS residue 7 ILE Chi-restraints excluded: chain AT residue 79 GLN Chi-restraints excluded: chain AU residue 13 GLU Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 13 GLU Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A0 residue 83 ARG Chi-restraints excluded: chain A2 residue 44 CYS Chi-restraints excluded: chain A3 residue 13 GLU Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A6 residue 53 GLU Chi-restraints excluded: chain A7 residue 7 ILE Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain A9 residue 53 GLU Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 27 MET Chi-restraints excluded: chain BB residue 44 CYS Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BE residue 79 GLN Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BH residue 79 GLN Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BJ residue 48 VAL Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 66 ASP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 2 LYS Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BN residue 28 TRP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BO residue 53 GLU Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BS residue 48 VAL Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BT residue 79 GLN Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BU residue 53 GLU Chi-restraints excluded: chain BV residue 32 GLU Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BX residue 13 GLU Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain BZ residue 44 CYS Chi-restraints excluded: chain B0 residue 13 GLU Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B0 residue 94 LYS Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B2 residue 44 CYS Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 53 GLU Chi-restraints excluded: chain B3 residue 83 ARG Chi-restraints excluded: chain B4 residue 7 ILE Chi-restraints excluded: chain B5 residue 79 GLN Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CD residue 48 VAL Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CF residue 53 GLU Chi-restraints excluded: chain CG residue 7 ILE Chi-restraints excluded: chain CI residue 13 GLU Chi-restraints excluded: chain CI residue 48 VAL Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 27 MET Chi-restraints excluded: chain CK residue 10 LEU Chi-restraints excluded: chain CK residue 44 CYS Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CT residue 44 CYS Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 53 GLU Chi-restraints excluded: chain CU residue 83 ARG Chi-restraints excluded: chain CV residue 7 ILE Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CW residue 79 GLN Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CY residue 7 ILE Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain C0 residue 53 GLU Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C5 residue 44 CYS Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DA residue 7 ILE Chi-restraints excluded: chain DB residue 28 TRP Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 13 GLU Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 32 GLU Chi-restraints excluded: chain DD residue 83 ARG Chi-restraints excluded: chain DE residue 44 CYS Chi-restraints excluded: chain DE residue 79 GLN Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DH residue 44 CYS Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 83 ARG Chi-restraints excluded: chain DJ residue 7 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 2.9990 chunk 1440 optimal weight: 0.5980 chunk 1314 optimal weight: 7.9990 chunk 1401 optimal weight: 3.9990 chunk 843 optimal weight: 5.9990 chunk 610 optimal weight: 6.9990 chunk 1100 optimal weight: 7.9990 chunk 429 optimal weight: 9.9990 chunk 1266 optimal weight: 0.9990 chunk 1325 optimal weight: 0.4980 chunk 1396 optimal weight: 3.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 58 ASN B 21 HIS J 21 HIS M 21 HIS P 21 HIS S 21 HIS 4 21 HIS 6 58 ASN 7 21 HIS 9 58 ASN a 21 HIS d 21 HIS g 21 HIS j 21 HIS m 21 HIS p 21 HIS r 58 ASN x 58 ASN y 21 HIS AB 21 HIS AQ 21 HIS AT 21 HIS AV 58 ASN AZ 21 HIS A2 21 HIS A5 21 HIS A8 21 HIS BA 58 ASN BB 21 HIS BE 21 HIS BH 21 HIS BK 21 HIS BY 58 ASN BZ 21 HIS B2 21 HIS B5 21 HIS B8 21 HIS CB 21 HIS CE 21 HIS CJ 58 ASN CP 58 ASN CQ 21 HIS CS 58 ASN CT 21 HIS C5 21 HIS C8 21 HIS DD 58 ASN DE 21 HIS DH 21 HIS DJ 58 ASN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.1907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 116760 Z= 0.224 Angle : 0.510 6.348 158460 Z= 0.268 Chirality : 0.042 0.135 18960 Planarity : 0.004 0.043 20760 Dihedral : 4.270 17.917 16920 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Rotamer: Outliers : 2.61 % Allowed : 19.20 % Favored : 78.19 % 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: 0.63 (0.07), residues: 15540 helix: 0.82 (0.08), residues: 4200 sheet: 0.74 (0.09), residues: 3720 loop : 0.14 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP v 28 HIS 0.006 0.001 HISB5 21 PHE 0.008 0.001 PHECA 40 TYR 0.006 0.001 TYRCH 67 ARG 0.007 0.000 ARGCO 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2483 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2182 time to evaluate : 9.468 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: A 18 ASP cc_start: 0.8188 (m-30) cc_final: 0.7988 (m-30) REVERT: A 79 GLN cc_start: 0.8414 (OUTLIER) cc_final: 0.8037 (tm-30) REVERT: F 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8674 (tp30) REVERT: F 34 ARG cc_start: 0.8558 (mtm-85) cc_final: 0.8123 (ptt-90) REVERT: B 18 ASP cc_start: 0.8408 (m-30) cc_final: 0.8198 (m-30) REVERT: G 18 ASP cc_start: 0.8160 (m-30) cc_final: 0.7943 (m-30) REVERT: H 13 GLU cc_start: 0.9094 (OUTLIER) cc_final: 0.8671 (tp30) REVERT: K 13 GLU cc_start: 0.9042 (tp30) cc_final: 0.8604 (tp30) REVERT: L 7 ILE cc_start: 0.9070 (OUTLIER) cc_final: 0.8870 (pp) REVERT: N 83 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.8112 (ttp80) REVERT: P 79 GLN cc_start: 0.8330 (OUTLIER) cc_final: 0.7949 (tm-30) REVERT: Q 13 GLU cc_start: 0.9080 (OUTLIER) cc_final: 0.8459 (tp30) REVERT: T 13 GLU cc_start: 0.9092 (OUTLIER) cc_final: 0.8453 (tp30) REVERT: V 18 ASP cc_start: 0.8073 (m-30) cc_final: 0.7826 (m-30) REVERT: 0 32 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7307 (tp30) REVERT: 1 18 ASP cc_start: 0.7978 (OUTLIER) cc_final: 0.7676 (m-30) REVERT: 1 79 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.8069 (tm-30) REVERT: 5 34 ARG cc_start: 0.8670 (mtp180) cc_final: 0.8448 (mtp-110) REVERT: 8 13 GLU cc_start: 0.9013 (tp30) cc_final: 0.8697 (tp30) REVERT: 9 83 ARG cc_start: 0.8415 (mmt-90) cc_final: 0.7900 (mpt180) REVERT: e 13 GLU cc_start: 0.9078 (OUTLIER) cc_final: 0.8472 (tp30) REVERT: e 66 ASP cc_start: 0.7095 (OUTLIER) cc_final: 0.6849 (t0) REVERT: h 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8465 (tp30) REVERT: k 13 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8495 (tp30) REVERT: o 15 ARG cc_start: 0.8475 (tpt-90) cc_final: 0.8247 (mmm-85) REVERT: p 18 ASP cc_start: 0.8152 (m-30) cc_final: 0.7903 (m-30) REVERT: p 28 TRP cc_start: 0.9292 (OUTLIER) cc_final: 0.8392 (p90) REVERT: q 13 GLU cc_start: 0.9087 (OUTLIER) cc_final: 0.8409 (tp30) REVERT: t 13 GLU cc_start: 0.9038 (OUTLIER) cc_final: 0.8721 (tp30) REVERT: v 18 ASP cc_start: 0.8180 (m-30) cc_final: 0.7940 (m-30) REVERT: v 79 GLN cc_start: 0.8423 (mp10) cc_final: 0.8025 (tm-30) REVERT: w 13 GLU cc_start: 0.9095 (OUTLIER) cc_final: 0.8740 (tp30) REVERT: w 34 ARG cc_start: 0.8617 (mtm-85) cc_final: 0.8358 (ptt-90) REVERT: w 83 ARG cc_start: 0.8502 (ttt-90) cc_final: 0.8260 (ttp-170) REVERT: y 55 SER cc_start: 0.8575 (m) cc_final: 0.8294 (t) REVERT: y 65 LYS cc_start: 0.8553 (ptpp) cc_final: 0.7966 (ptmt) REVERT: y 79 GLN cc_start: 0.8290 (OUTLIER) cc_final: 0.7927 (tp40) REVERT: AD 15 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7854 (mmm-85) REVERT: AE 18 ASP cc_start: 0.8075 (m-30) cc_final: 0.7846 (m-30) REVERT: AE 79 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: AH 2 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8439 (mtpt) REVERT: AH 18 ASP cc_start: 0.8128 (m-30) cc_final: 0.7864 (m-30) REVERT: AH 79 GLN cc_start: 0.8611 (OUTLIER) cc_final: 0.8141 (tm-30) REVERT: AK 2 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8395 (mtpt) REVERT: AK 18 ASP cc_start: 0.8093 (m-30) cc_final: 0.7865 (m-30) REVERT: AN 2 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.8958 (mttt) REVERT: AN 55 SER cc_start: 0.8630 (m) cc_final: 0.8353 (t) REVERT: AO 13 GLU cc_start: 0.9028 (OUTLIER) cc_final: 0.8742 (tp30) REVERT: AR 83 ARG cc_start: 0.8371 (ttt-90) cc_final: 0.8127 (ttp80) REVERT: AT 18 ASP cc_start: 0.8224 (m-30) cc_final: 0.7989 (m-30) REVERT: AT 79 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.8013 (tm-30) REVERT: AW 55 SER cc_start: 0.8548 (m) cc_final: 0.8270 (t) REVERT: AX 13 GLU cc_start: 0.9043 (OUTLIER) cc_final: 0.8775 (tp30) REVERT: A6 83 ARG cc_start: 0.8288 (ttt-90) cc_final: 0.8044 (ttp80) REVERT: A7 32 GLU cc_start: 0.7299 (pt0) cc_final: 0.7080 (pm20) REVERT: A8 18 ASP cc_start: 0.8126 (m-30) cc_final: 0.7889 (m-30) REVERT: BA 27 MET cc_start: 0.8961 (OUTLIER) cc_final: 0.8746 (mtt) REVERT: BB 55 SER cc_start: 0.8645 (m) cc_final: 0.8364 (t) REVERT: BC 13 GLU cc_start: 0.9046 (OUTLIER) cc_final: 0.8733 (tp30) REVERT: BF 13 GLU cc_start: 0.9059 (OUTLIER) cc_final: 0.8495 (tp30) REVERT: BI 13 GLU cc_start: 0.9040 (OUTLIER) cc_final: 0.8565 (tp30) REVERT: BK 2 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.8506 (mppt) REVERT: BL 13 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8457 (tp30) REVERT: BL 66 ASP cc_start: 0.7095 (OUTLIER) cc_final: 0.6841 (t0) REVERT: BN 2 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8429 (mtpt) REVERT: BN 18 ASP cc_start: 0.7963 (OUTLIER) cc_final: 0.7679 (m-30) REVERT: BN 79 GLN cc_start: 0.8619 (OUTLIER) cc_final: 0.8142 (tm-30) REVERT: BQ 18 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7648 (m-30) REVERT: BS 32 GLU cc_start: 0.7499 (OUTLIER) cc_final: 0.7116 (tp30) REVERT: BZ 2 LYS cc_start: 0.9272 (OUTLIER) cc_final: 0.8866 (mttt) REVERT: BZ 55 SER cc_start: 0.8596 (m) cc_final: 0.8324 (t) REVERT: BZ 65 LYS cc_start: 0.8546 (ptpp) cc_final: 0.7950 (ptmt) REVERT: B2 29 GLU cc_start: 0.8590 (OUTLIER) cc_final: 0.8224 (tp30) REVERT: B4 15 ARG cc_start: 0.8524 (tpt-90) cc_final: 0.8259 (mmm-85) REVERT: B6 13 GLU cc_start: 0.9081 (OUTLIER) cc_final: 0.8483 (tp30) REVERT: B6 66 ASP cc_start: 0.7075 (OUTLIER) cc_final: 0.6851 (t0) REVERT: B9 13 GLU cc_start: 0.9081 (OUTLIER) cc_final: 0.8629 (tp30) REVERT: B9 66 ASP cc_start: 0.7076 (OUTLIER) cc_final: 0.6809 (t0) REVERT: CC 13 GLU cc_start: 0.9096 (OUTLIER) cc_final: 0.8508 (tp30) REVERT: CD 32 GLU cc_start: 0.7605 (OUTLIER) cc_final: 0.7387 (tp30) REVERT: CH 18 ASP cc_start: 0.8211 (m-30) cc_final: 0.7980 (m-30) REVERT: CI 83 ARG cc_start: 0.8531 (ttt-90) cc_final: 0.8274 (ttp-170) REVERT: CK 55 SER cc_start: 0.8638 (m) cc_final: 0.8375 (t) REVERT: CK 65 LYS cc_start: 0.8476 (ptpp) cc_final: 0.7887 (ptmt) REVERT: CM 7 ILE cc_start: 0.9068 (OUTLIER) cc_final: 0.8858 (pp) REVERT: CN 18 ASP cc_start: 0.8179 (m-30) cc_final: 0.7946 (m-30) REVERT: CN 79 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.7999 (tm-30) REVERT: CQ 55 SER cc_start: 0.8619 (m) cc_final: 0.8372 (t) REVERT: CR 13 GLU cc_start: 0.9037 (OUTLIER) cc_final: 0.8789 (tp30) REVERT: CS 83 ARG cc_start: 0.8455 (mpt-90) cc_final: 0.8204 (mpt180) REVERT: CV 15 ARG cc_start: 0.8454 (tpt-90) cc_final: 0.8192 (mmm-85) REVERT: CW 18 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7650 (m-30) REVERT: CZ 2 LYS cc_start: 0.9161 (OUTLIER) cc_final: 0.8371 (mtpt) REVERT: CZ 18 ASP cc_start: 0.7967 (m-30) cc_final: 0.7713 (m-30) REVERT: C2 18 ASP cc_start: 0.8016 (OUTLIER) cc_final: 0.7743 (m-30) REVERT: C5 19 MET cc_start: 0.8704 (mtp) cc_final: 0.8433 (mtp) REVERT: C6 13 GLU cc_start: 0.9075 (OUTLIER) cc_final: 0.8796 (tp30) REVERT: C7 83 ARG cc_start: 0.8475 (mpt-90) cc_final: 0.8225 (mpt180) REVERT: C9 83 ARG cc_start: 0.8309 (ttt-90) cc_final: 0.8090 (ttp80) REVERT: DB 18 ASP cc_start: 0.8178 (m-30) cc_final: 0.7942 (m-30) REVERT: DB 79 GLN cc_start: 0.8211 (OUTLIER) cc_final: 0.7937 (tm-30) REVERT: DC 13 GLU cc_start: 0.9088 (OUTLIER) cc_final: 0.8661 (tp30) REVERT: DC 34 ARG cc_start: 0.8583 (mtm-85) cc_final: 0.8339 (mtm-85) REVERT: DD 83 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7469 (mpt-90) REVERT: DE 55 SER cc_start: 0.8578 (m) cc_final: 0.8324 (t) REVERT: DE 65 LYS cc_start: 0.8533 (ptpp) cc_final: 0.7941 (ptmt) REVERT: DF 13 GLU cc_start: 0.9068 (OUTLIER) cc_final: 0.8790 (tp30) outliers start: 301 outliers final: 156 residues processed: 2318 average time/residue: 2.2292 time to fit residues: 6824.9019 Evaluate side-chains 2375 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 2159 time to evaluate : 9.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain F residue 13 GLU Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain G residue 44 CYS Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain L residue 7 ILE Chi-restraints excluded: chain L residue 48 VAL Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 83 ARG Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain P residue 79 GLN Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain S residue 79 GLN Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 13 GLU Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 6 residue 48 VAL Chi-restraints excluded: chain 7 residue 44 CYS Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 12 ILE Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 79 GLN Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 66 ASP Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain f residue 48 VAL Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 9 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain p residue 28 TRP Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain s residue 44 CYS Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain w residue 13 GLU Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain y residue 79 GLN Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AC residue 83 ARG Chi-restraints excluded: chain AD residue 15 ARG Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AG residue 7 ILE Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AN residue 44 CYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 44 CYS Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AT residue 79 GLN Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AW residue 10 LEU Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 13 GLU Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 7 ILE Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A3 residue 13 GLU Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A5 residue 44 CYS Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 27 MET Chi-restraints excluded: chain BB residue 44 CYS Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BL residue 66 ASP Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 2 LYS Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BX residue 13 GLU Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain BZ residue 44 CYS Chi-restraints excluded: chain B0 residue 13 GLU Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 83 ARG Chi-restraints excluded: chain B5 residue 79 GLN Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B6 residue 66 ASP Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CD residue 48 VAL Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CH residue 44 CYS Chi-restraints excluded: chain CI residue 13 GLU Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 48 VAL Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CM residue 7 ILE Chi-restraints excluded: chain CN residue 79 GLN Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CT residue 44 CYS Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 13 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C5 residue 44 CYS Chi-restraints excluded: chain C6 residue 13 GLU Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 13 GLU Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 83 ARG Chi-restraints excluded: chain DE residue 44 CYS Chi-restraints excluded: chain DF residue 13 GLU Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DH residue 44 CYS Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 83 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 5.9990 chunk 1481 optimal weight: 4.9990 chunk 904 optimal weight: 8.9990 chunk 702 optimal weight: 10.0000 chunk 1029 optimal weight: 3.9990 chunk 1554 optimal weight: 5.9990 chunk 1430 optimal weight: 8.9990 chunk 1237 optimal weight: 5.9990 chunk 128 optimal weight: 6.9990 chunk 955 optimal weight: 10.0000 chunk 758 optimal weight: 1.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS J 21 HIS M 21 HIS P 21 HIS S 21 HIS 4 21 HIS 7 21 HIS a 21 HIS d 21 HIS g 21 HIS j 21 HIS m 21 HIS p 21 HIS y 21 HIS AB 21 HIS AQ 21 HIS AT 21 HIS AZ 21 HIS A2 21 HIS A5 21 HIS A8 21 HIS BB 21 HIS BE 21 HIS BH 21 HIS BK 21 HIS B2 21 HIS B5 21 HIS B8 21 HIS CB 21 HIS CE 21 HIS CQ 21 HIS CT 21 HIS C5 21 HIS C8 21 HIS DE 21 HIS DH 21 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8504 moved from start: 0.1979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.060 116760 Z= 0.453 Angle : 0.625 11.517 158460 Z= 0.324 Chirality : 0.046 0.142 18960 Planarity : 0.005 0.045 20760 Dihedral : 4.683 19.411 16920 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 9.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 2.86 % Allowed : 19.10 % Favored : 78.04 % 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: 0.43 (0.07), residues: 15540 helix: 0.54 (0.08), residues: 4200 sheet: 0.75 (0.09), residues: 3720 loop : 0.03 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP v 28 HIS 0.008 0.001 HISB5 21 PHE 0.017 0.002 PHECA 40 TYR 0.009 0.002 TYRCH 67 ARG 0.008 0.001 ARG Z 15 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31080 Ramachandran restraints generated. 15540 Oldfield, 0 Emsley, 15540 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2520 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 2190 time to evaluate : 14.112 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8228 (m-30) cc_final: 0.8002 (m-30) REVERT: A 79 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.8024 (tm-30) REVERT: B 18 ASP cc_start: 0.8394 (m-30) cc_final: 0.8188 (m-30) REVERT: G 18 ASP cc_start: 0.8252 (m-30) cc_final: 0.8013 (m-30) REVERT: J 55 SER cc_start: 0.8688 (m) cc_final: 0.8422 (t) REVERT: K 13 GLU cc_start: 0.9088 (tp30) cc_final: 0.8594 (tp30) REVERT: N 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8495 (tp30) REVERT: N 83 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.8089 (ttp80) REVERT: P 79 GLN cc_start: 0.8363 (OUTLIER) cc_final: 0.7959 (tm-30) REVERT: Q 13 GLU cc_start: 0.9092 (OUTLIER) cc_final: 0.8408 (tp30) REVERT: T 13 GLU cc_start: 0.9095 (OUTLIER) cc_final: 0.8427 (tp30) REVERT: V 18 ASP cc_start: 0.8177 (m-30) cc_final: 0.7946 (m-30) REVERT: 0 32 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7312 (tp30) REVERT: 1 18 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7723 (m-30) REVERT: 1 79 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8074 (tm-30) REVERT: 3 32 GLU cc_start: 0.7735 (OUTLIER) cc_final: 0.7412 (tp30) REVERT: 4 28 TRP cc_start: 0.9302 (OUTLIER) cc_final: 0.8533 (p90) REVERT: 8 13 GLU cc_start: 0.9057 (tp30) cc_final: 0.8761 (tp30) REVERT: d 79 GLN cc_start: 0.8311 (OUTLIER) cc_final: 0.8011 (tm-30) REVERT: e 13 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8436 (tp30) REVERT: h 13 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8421 (tp30) REVERT: j 79 GLN cc_start: 0.8381 (OUTLIER) cc_final: 0.7995 (tm-30) REVERT: k 13 GLU cc_start: 0.9090 (OUTLIER) cc_final: 0.8444 (tp30) REVERT: o 15 ARG cc_start: 0.8546 (tpt-90) cc_final: 0.8305 (mmm-85) REVERT: p 18 ASP cc_start: 0.8180 (m-30) cc_final: 0.7920 (m-30) REVERT: p 28 TRP cc_start: 0.9294 (OUTLIER) cc_final: 0.8528 (p90) REVERT: s 55 SER cc_start: 0.8651 (m) cc_final: 0.8387 (t) REVERT: t 13 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8828 (tp30) REVERT: v 18 ASP cc_start: 0.8204 (m-30) cc_final: 0.7950 (m-30) REVERT: v 79 GLN cc_start: 0.8423 (OUTLIER) cc_final: 0.8025 (tm-30) REVERT: y 55 SER cc_start: 0.8684 (m) cc_final: 0.8436 (t) REVERT: y 65 LYS cc_start: 0.8571 (ptpp) cc_final: 0.7991 (ptmt) REVERT: y 79 GLN cc_start: 0.8321 (OUTLIER) cc_final: 0.7955 (tp40) REVERT: AE 18 ASP cc_start: 0.8153 (m-30) cc_final: 0.7901 (m-30) REVERT: AE 79 GLN cc_start: 0.8661 (OUTLIER) cc_final: 0.8180 (tm-30) REVERT: AH 2 LYS cc_start: 0.9198 (OUTLIER) cc_final: 0.8456 (mtpt) REVERT: AH 18 ASP cc_start: 0.8232 (m-30) cc_final: 0.7957 (m-30) REVERT: AH 79 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8166 (tm-30) REVERT: AK 2 LYS cc_start: 0.9137 (OUTLIER) cc_final: 0.8394 (mtpt) REVERT: AK 18 ASP cc_start: 0.8229 (m-30) cc_final: 0.7970 (m-30) REVERT: AN 2 LYS cc_start: 0.9372 (OUTLIER) cc_final: 0.8980 (mttt) REVERT: AN 55 SER cc_start: 0.8757 (m) cc_final: 0.8496 (t) REVERT: AO 13 GLU cc_start: 0.9079 (OUTLIER) cc_final: 0.8831 (tp30) REVERT: AR 83 ARG cc_start: 0.8397 (ttt-90) cc_final: 0.8168 (ttp80) REVERT: AT 18 ASP cc_start: 0.8235 (m-30) cc_final: 0.7984 (m-30) REVERT: AT 79 GLN cc_start: 0.8452 (OUTLIER) cc_final: 0.8039 (tm-30) REVERT: AV 27 MET cc_start: 0.8916 (OUTLIER) cc_final: 0.8647 (mtt) REVERT: AW 55 SER cc_start: 0.8641 (m) cc_final: 0.8407 (t) REVERT: AX 13 GLU cc_start: 0.9079 (OUTLIER) cc_final: 0.8812 (tp30) REVERT: A2 79 GLN cc_start: 0.8453 (mp10) cc_final: 0.8006 (tm-30) REVERT: A4 27 MET cc_start: 0.8918 (OUTLIER) cc_final: 0.8636 (mtt) REVERT: A6 83 ARG cc_start: 0.8360 (ttt-90) cc_final: 0.8083 (ttp80) REVERT: A6 89 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8747 (mm-30) REVERT: A8 18 ASP cc_start: 0.8195 (m-30) cc_final: 0.7951 (m-30) REVERT: A8 28 TRP cc_start: 0.9305 (OUTLIER) cc_final: 0.8869 (p90) REVERT: BA 27 MET cc_start: 0.8928 (OUTLIER) cc_final: 0.8707 (mtt) REVERT: BB 55 SER cc_start: 0.8698 (m) cc_final: 0.8448 (t) REVERT: BB 65 LYS cc_start: 0.8568 (ptpp) cc_final: 0.7984 (ptmt) REVERT: BC 13 GLU cc_start: 0.9086 (OUTLIER) cc_final: 0.8835 (tp30) REVERT: BF 13 GLU cc_start: 0.9084 (OUTLIER) cc_final: 0.8494 (tp30) REVERT: BI 13 GLU cc_start: 0.9088 (OUTLIER) cc_final: 0.8476 (tp30) REVERT: BK 2 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.8501 (mppt) REVERT: BL 13 GLU cc_start: 0.9102 (OUTLIER) cc_final: 0.8434 (tp30) REVERT: BN 2 LYS cc_start: 0.9203 (OUTLIER) cc_final: 0.8427 (mtpt) REVERT: BN 18 ASP cc_start: 0.7985 (OUTLIER) cc_final: 0.7709 (m-30) REVERT: BN 79 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.8162 (tm-30) REVERT: BQ 18 ASP cc_start: 0.7979 (OUTLIER) cc_final: 0.7699 (m-30) REVERT: BS 32 GLU cc_start: 0.7452 (OUTLIER) cc_final: 0.7068 (tp30) REVERT: BV 32 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7315 (tp30) REVERT: BX 13 GLU cc_start: 0.9104 (OUTLIER) cc_final: 0.8647 (tp30) REVERT: BZ 2 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.8896 (mttt) REVERT: BZ 55 SER cc_start: 0.8667 (m) cc_final: 0.8439 (t) REVERT: BZ 65 LYS cc_start: 0.8570 (ptpp) cc_final: 0.7983 (ptmt) REVERT: B0 13 GLU cc_start: 0.9115 (OUTLIER) cc_final: 0.8838 (tp30) REVERT: B2 29 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.8239 (tp30) REVERT: B6 13 GLU cc_start: 0.9106 (OUTLIER) cc_final: 0.8474 (tp30) REVERT: B9 13 GLU cc_start: 0.9129 (OUTLIER) cc_final: 0.8450 (tp30) REVERT: B9 66 ASP cc_start: 0.7079 (OUTLIER) cc_final: 0.6870 (t0) REVERT: CC 13 GLU cc_start: 0.9095 (OUTLIER) cc_final: 0.8467 (tp30) REVERT: CD 32 GLU cc_start: 0.7655 (OUTLIER) cc_final: 0.7444 (tp30) REVERT: CH 18 ASP cc_start: 0.8228 (m-30) cc_final: 0.7967 (m-30) REVERT: CI 34 ARG cc_start: 0.8629 (mtm-85) cc_final: 0.8407 (mtm-85) REVERT: CK 55 SER cc_start: 0.8687 (m) cc_final: 0.8456 (t) REVERT: CK 65 LYS cc_start: 0.8515 (ptpp) cc_final: 0.7935 (ptmt) REVERT: CN 18 ASP cc_start: 0.8245 (m-30) cc_final: 0.7994 (m-30) REVERT: CN 79 GLN cc_start: 0.8446 (OUTLIER) cc_final: 0.8043 (tm-30) REVERT: CO 34 ARG cc_start: 0.8624 (mtm-85) cc_final: 0.8408 (mtm-85) REVERT: CQ 55 SER cc_start: 0.8705 (m) cc_final: 0.8481 (t) REVERT: CR 13 GLU cc_start: 0.9079 (OUTLIER) cc_final: 0.8825 (tp30) REVERT: CS 83 ARG cc_start: 0.8524 (mpt-90) cc_final: 0.8246 (mpt180) REVERT: CT 18 ASP cc_start: 0.8358 (m-30) cc_final: 0.8152 (m-30) REVERT: CU 53 GLU cc_start: 0.8418 (OUTLIER) cc_final: 0.7834 (mm-30) REVERT: CV 15 ARG cc_start: 0.8512 (tpt-90) cc_final: 0.8263 (mmm-85) REVERT: CW 18 ASP cc_start: 0.7994 (OUTLIER) cc_final: 0.7691 (m-30) REVERT: CX 53 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.7944 (mm-30) REVERT: CZ 2 LYS cc_start: 0.9229 (OUTLIER) cc_final: 0.8368 (mtpt) REVERT: CZ 18 ASP cc_start: 0.8173 (m-30) cc_final: 0.7911 (m-30) REVERT: C2 18 ASP cc_start: 0.8016 (OUTLIER) cc_final: 0.7748 (m-30) REVERT: C5 55 SER cc_start: 0.8628 (m) cc_final: 0.8382 (t) REVERT: C6 13 GLU cc_start: 0.9117 (OUTLIER) cc_final: 0.8703 (tp30) REVERT: C7 83 ARG cc_start: 0.8510 (mpt-90) cc_final: 0.8186 (mpt180) REVERT: C9 83 ARG cc_start: 0.8374 (ttt-90) cc_final: 0.8095 (ttp80) REVERT: DB 18 ASP cc_start: 0.8256 (m-30) cc_final: 0.8015 (m-30) REVERT: DB 79 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.8001 (tm-30) REVERT: DC 34 ARG cc_start: 0.8646 (mtm-85) cc_final: 0.8343 (mtm-85) REVERT: DD 83 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7607 (mpt-90) REVERT: DE 55 SER cc_start: 0.8685 (m) cc_final: 0.8459 (t) REVERT: DE 65 LYS cc_start: 0.8565 (ptpp) cc_final: 0.7982 (ptmt) REVERT: DF 13 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8757 (tp30) outliers start: 330 outliers final: 182 residues processed: 2340 average time/residue: 2.2719 time to fit residues: 7055.9223 Evaluate side-chains 2418 residues out of total 11520 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 2173 time to evaluate : 9.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 79 GLN Chi-restraints excluded: chain F residue 13 GLU Chi-restraints excluded: chain F residue 48 VAL Chi-restraints excluded: chain C residue 7 ILE Chi-restraints excluded: chain B residue 2 LYS Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain D residue 48 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain G residue 44 CYS Chi-restraints excluded: chain H residue 13 GLU Chi-restraints excluded: chain H residue 48 VAL Chi-restraints excluded: chain I residue 7 ILE Chi-restraints excluded: chain J residue 44 CYS Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain K residue 48 VAL Chi-restraints excluded: chain K residue 83 ARG Chi-restraints excluded: chain L residue 48 VAL Chi-restraints excluded: chain N residue 13 GLU Chi-restraints excluded: chain N residue 83 ARG Chi-restraints excluded: chain O residue 7 ILE Chi-restraints excluded: chain P residue 79 GLN Chi-restraints excluded: chain Q residue 13 GLU Chi-restraints excluded: chain Q residue 48 VAL Chi-restraints excluded: chain R residue 7 ILE Chi-restraints excluded: chain S residue 79 GLN Chi-restraints excluded: chain T residue 13 GLU Chi-restraints excluded: chain T residue 48 VAL Chi-restraints excluded: chain U residue 7 ILE Chi-restraints excluded: chain V residue 28 TRP Chi-restraints excluded: chain W residue 48 VAL Chi-restraints excluded: chain Y residue 1 MET Chi-restraints excluded: chain Y residue 28 TRP Chi-restraints excluded: chain Z residue 13 GLU Chi-restraints excluded: chain Z residue 48 VAL Chi-restraints excluded: chain 0 residue 32 GLU Chi-restraints excluded: chain 0 residue 48 VAL Chi-restraints excluded: chain 1 residue 1 MET Chi-restraints excluded: chain 1 residue 18 ASP Chi-restraints excluded: chain 1 residue 79 GLN Chi-restraints excluded: chain 2 residue 13 GLU Chi-restraints excluded: chain 2 residue 48 VAL Chi-restraints excluded: chain 3 residue 32 GLU Chi-restraints excluded: chain 4 residue 10 LEU Chi-restraints excluded: chain 4 residue 28 TRP Chi-restraints excluded: chain 5 residue 48 VAL Chi-restraints excluded: chain 6 residue 7 ILE Chi-restraints excluded: chain 6 residue 48 VAL Chi-restraints excluded: chain 7 residue 44 CYS Chi-restraints excluded: chain 7 residue 55 SER Chi-restraints excluded: chain 8 residue 48 VAL Chi-restraints excluded: chain 9 residue 15 ARG Chi-restraints excluded: chain 9 residue 48 VAL Chi-restraints excluded: chain a residue 2 LYS Chi-restraints excluded: chain a residue 44 CYS Chi-restraints excluded: chain b residue 48 VAL Chi-restraints excluded: chain b residue 83 ARG Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 79 GLN Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain f residue 7 ILE Chi-restraints excluded: chain f residue 48 VAL Chi-restraints excluded: chain g residue 79 GLN Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain i residue 7 ILE Chi-restraints excluded: chain j residue 79 GLN Chi-restraints excluded: chain k residue 13 GLU Chi-restraints excluded: chain k residue 48 VAL Chi-restraints excluded: chain l residue 7 ILE Chi-restraints excluded: chain l residue 48 VAL Chi-restraints excluded: chain m residue 44 CYS Chi-restraints excluded: chain n residue 9 LEU Chi-restraints excluded: chain n residue 48 VAL Chi-restraints excluded: chain o residue 7 ILE Chi-restraints excluded: chain o residue 48 VAL Chi-restraints excluded: chain p residue 28 TRP Chi-restraints excluded: chain q residue 13 GLU Chi-restraints excluded: chain q residue 48 VAL Chi-restraints excluded: chain r residue 7 ILE Chi-restraints excluded: chain s residue 44 CYS Chi-restraints excluded: chain t residue 13 GLU Chi-restraints excluded: chain t residue 48 VAL Chi-restraints excluded: chain v residue 79 GLN Chi-restraints excluded: chain w residue 13 GLU Chi-restraints excluded: chain x residue 7 ILE Chi-restraints excluded: chain y residue 79 GLN Chi-restraints excluded: chain z residue 48 VAL Chi-restraints excluded: chain AA residue 48 VAL Chi-restraints excluded: chain AB residue 44 CYS Chi-restraints excluded: chain AC residue 48 VAL Chi-restraints excluded: chain AC residue 83 ARG Chi-restraints excluded: chain AE residue 28 TRP Chi-restraints excluded: chain AE residue 79 GLN Chi-restraints excluded: chain AF residue 48 VAL Chi-restraints excluded: chain AG residue 7 ILE Chi-restraints excluded: chain AH residue 2 LYS Chi-restraints excluded: chain AH residue 79 GLN Chi-restraints excluded: chain AI residue 48 VAL Chi-restraints excluded: chain AJ residue 48 VAL Chi-restraints excluded: chain AK residue 1 MET Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 28 TRP Chi-restraints excluded: chain AL residue 13 GLU Chi-restraints excluded: chain AL residue 48 VAL Chi-restraints excluded: chain AM residue 48 VAL Chi-restraints excluded: chain AN residue 2 LYS Chi-restraints excluded: chain AN residue 44 CYS Chi-restraints excluded: chain AO residue 13 GLU Chi-restraints excluded: chain AO residue 48 VAL Chi-restraints excluded: chain AP residue 7 ILE Chi-restraints excluded: chain AQ residue 28 TRP Chi-restraints excluded: chain AQ residue 44 CYS Chi-restraints excluded: chain AR residue 48 VAL Chi-restraints excluded: chain AT residue 44 CYS Chi-restraints excluded: chain AT residue 79 GLN Chi-restraints excluded: chain AU residue 13 GLU Chi-restraints excluded: chain AV residue 7 ILE Chi-restraints excluded: chain AV residue 27 MET Chi-restraints excluded: chain AW residue 44 CYS Chi-restraints excluded: chain AX residue 13 GLU Chi-restraints excluded: chain AX residue 48 VAL Chi-restraints excluded: chain A0 residue 48 VAL Chi-restraints excluded: chain A0 residue 83 ARG Chi-restraints excluded: chain A2 residue 44 CYS Chi-restraints excluded: chain A3 residue 13 GLU Chi-restraints excluded: chain A4 residue 7 ILE Chi-restraints excluded: chain A4 residue 27 MET Chi-restraints excluded: chain A4 residue 48 VAL Chi-restraints excluded: chain A5 residue 44 CYS Chi-restraints excluded: chain A6 residue 48 VAL Chi-restraints excluded: chain A8 residue 28 TRP Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A9 residue 48 VAL Chi-restraints excluded: chain BA residue 7 ILE Chi-restraints excluded: chain BA residue 27 MET Chi-restraints excluded: chain BB residue 44 CYS Chi-restraints excluded: chain BC residue 13 GLU Chi-restraints excluded: chain BC residue 48 VAL Chi-restraints excluded: chain BD residue 48 VAL Chi-restraints excluded: chain BE residue 79 GLN Chi-restraints excluded: chain BF residue 13 GLU Chi-restraints excluded: chain BF residue 48 VAL Chi-restraints excluded: chain BG residue 7 ILE Chi-restraints excluded: chain BH residue 1 MET Chi-restraints excluded: chain BH residue 79 GLN Chi-restraints excluded: chain BI residue 13 GLU Chi-restraints excluded: chain BI residue 48 VAL Chi-restraints excluded: chain BJ residue 7 ILE Chi-restraints excluded: chain BJ residue 48 VAL Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 79 GLN Chi-restraints excluded: chain BL residue 13 GLU Chi-restraints excluded: chain BL residue 48 VAL Chi-restraints excluded: chain BM residue 7 ILE Chi-restraints excluded: chain BN residue 2 LYS Chi-restraints excluded: chain BN residue 18 ASP Chi-restraints excluded: chain BN residue 79 GLN Chi-restraints excluded: chain BO residue 13 GLU Chi-restraints excluded: chain BO residue 48 VAL Chi-restraints excluded: chain BP residue 48 VAL Chi-restraints excluded: chain BQ residue 1 MET Chi-restraints excluded: chain BQ residue 18 ASP Chi-restraints excluded: chain BR residue 13 GLU Chi-restraints excluded: chain BR residue 48 VAL Chi-restraints excluded: chain BS residue 32 GLU Chi-restraints excluded: chain BS residue 48 VAL Chi-restraints excluded: chain BT residue 28 TRP Chi-restraints excluded: chain BT residue 29 GLU Chi-restraints excluded: chain BU residue 13 GLU Chi-restraints excluded: chain BU residue 48 VAL Chi-restraints excluded: chain BV residue 32 GLU Chi-restraints excluded: chain BW residue 44 CYS Chi-restraints excluded: chain BX residue 13 GLU Chi-restraints excluded: chain BX residue 48 VAL Chi-restraints excluded: chain BY residue 7 ILE Chi-restraints excluded: chain BZ residue 2 LYS Chi-restraints excluded: chain BZ residue 44 CYS Chi-restraints excluded: chain B0 residue 13 GLU Chi-restraints excluded: chain B0 residue 48 VAL Chi-restraints excluded: chain B1 residue 48 VAL Chi-restraints excluded: chain B2 residue 28 TRP Chi-restraints excluded: chain B2 residue 29 GLU Chi-restraints excluded: chain B3 residue 48 VAL Chi-restraints excluded: chain B3 residue 83 ARG Chi-restraints excluded: chain B5 residue 79 GLN Chi-restraints excluded: chain B6 residue 13 GLU Chi-restraints excluded: chain B7 residue 7 ILE Chi-restraints excluded: chain B7 residue 48 VAL Chi-restraints excluded: chain B8 residue 1 MET Chi-restraints excluded: chain B8 residue 79 GLN Chi-restraints excluded: chain B9 residue 13 GLU Chi-restraints excluded: chain B9 residue 66 ASP Chi-restraints excluded: chain CA residue 7 ILE Chi-restraints excluded: chain CB residue 79 GLN Chi-restraints excluded: chain CC residue 13 GLU Chi-restraints excluded: chain CD residue 7 ILE Chi-restraints excluded: chain CD residue 32 GLU Chi-restraints excluded: chain CD residue 48 VAL Chi-restraints excluded: chain CF residue 48 VAL Chi-restraints excluded: chain CH residue 44 CYS Chi-restraints excluded: chain CI residue 13 GLU Chi-restraints excluded: chain CJ residue 7 ILE Chi-restraints excluded: chain CJ residue 48 VAL Chi-restraints excluded: chain CL residue 48 VAL Chi-restraints excluded: chain CM residue 48 VAL Chi-restraints excluded: chain CN residue 79 GLN Chi-restraints excluded: chain CO residue 13 GLU Chi-restraints excluded: chain CO residue 48 VAL Chi-restraints excluded: chain CP residue 7 ILE Chi-restraints excluded: chain CP residue 48 VAL Chi-restraints excluded: chain CQ residue 44 CYS Chi-restraints excluded: chain CR residue 13 GLU Chi-restraints excluded: chain CR residue 48 VAL Chi-restraints excluded: chain CT residue 44 CYS Chi-restraints excluded: chain CU residue 48 VAL Chi-restraints excluded: chain CU residue 53 GLU Chi-restraints excluded: chain CU residue 83 ARG Chi-restraints excluded: chain CW residue 18 ASP Chi-restraints excluded: chain CX residue 13 GLU Chi-restraints excluded: chain CX residue 48 VAL Chi-restraints excluded: chain CX residue 53 GLU Chi-restraints excluded: chain CZ residue 2 LYS Chi-restraints excluded: chain CZ residue 28 TRP Chi-restraints excluded: chain C2 residue 18 ASP Chi-restraints excluded: chain C2 residue 28 TRP Chi-restraints excluded: chain C2 residue 29 GLU Chi-restraints excluded: chain C3 residue 13 GLU Chi-restraints excluded: chain C3 residue 48 VAL Chi-restraints excluded: chain C5 residue 2 LYS Chi-restraints excluded: chain C5 residue 44 CYS Chi-restraints excluded: chain C6 residue 13 GLU Chi-restraints excluded: chain C6 residue 48 VAL Chi-restraints excluded: chain C7 residue 48 VAL Chi-restraints excluded: chain C9 residue 48 VAL Chi-restraints excluded: chain DB residue 79 GLN Chi-restraints excluded: chain DC residue 13 GLU Chi-restraints excluded: chain DC residue 48 VAL Chi-restraints excluded: chain DD residue 7 ILE Chi-restraints excluded: chain DD residue 83 ARG Chi-restraints excluded: chain DE residue 44 CYS Chi-restraints excluded: chain DF residue 13 GLU Chi-restraints excluded: chain DF residue 48 VAL Chi-restraints excluded: chain DG residue 48 VAL Chi-restraints excluded: chain DH residue 44 CYS Chi-restraints excluded: chain DI residue 48 VAL Chi-restraints excluded: chain DI residue 83 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 1.9990 chunk 1318 optimal weight: 0.7980 chunk 379 optimal weight: 2.9990 chunk 1141 optimal weight: 0.0980 chunk 182 optimal weight: 6.9990 chunk 343 optimal weight: 5.9990 chunk 1239 optimal weight: 7.9990 chunk 518 optimal weight: 3.9990 chunk 1272 optimal weight: 2.9990 chunk 156 optimal weight: 2.9990 chunk 228 optimal weight: 0.9980 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 21 HIS J 21 HIS M 21 HIS P 21 HIS S 21 HIS 4 21 HIS 7 21 HIS a 21 HIS d 21 HIS g 21 HIS j 21 HIS m 21 HIS p 21 HIS s 21 HIS y 21 HIS AB 21 HIS AQ 21 HIS AT 21 HIS AW 21 HIS AZ 21 HIS A2 21 HIS A5 21 HIS A8 21 HIS BB 21 HIS BE 21 HIS BH 21 HIS BK 21 HIS ** BS 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 21 HIS B5 21 HIS B8 21 HIS CB 21 HIS CE 21 HIS CK 21 HIS CQ 21 HIS CT 21 HIS C5 21 HIS C8 21 HIS DE 21 HIS DH 21 HIS Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.132224 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3160 r_free = 0.3160 target = 0.111557 restraints weight = 119957.732| |-----------------------------------------------------------------------------| r_work (start): 0.3106 rms_B_bonded: 1.54 r_work: 0.2988 rms_B_bonded: 2.23 restraints_weight: 0.5000 r_work: 0.2831 rms_B_bonded: 3.74 restraints_weight: 0.2500 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2811 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2811 r_free = 0.2811 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 180 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2809 r_free = 0.2809 target_work(ls_wunit_k1) = 0.087 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 180 | |-----------------------------------------------------------------------------| r_final: 0.2809 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8340 moved from start: 0.1946 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 116760 Z= 0.193 Angle : 0.499 6.415 158460 Z= 0.263 Chirality : 0.042 0.135 18960 Planarity : 0.004 0.044 20760 Dihedral : 4.189 18.358 16920 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.79 % Favored : 99.21 % Rotamer: Outliers : 2.37 % Allowed : 19.74 % Favored : 77.89 % 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: 0.68 (0.07), residues: 15540 helix: 0.89 (0.08), residues: 4200 sheet: 0.75 (0.09), residues: 3720 loop : 0.18 (0.07), residues: 7620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 1 28 HIS 0.006 0.001 HISB5 21 PHE 0.006 0.001 PHECA 40 TYR 0.006 0.001 TYR b 45 ARG 0.007 0.000 ARGBX 15 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 79110.97 seconds wall clock time: 1348 minutes 48.05 seconds (80928.05 seconds total)