Starting phenix.real_space_refine on Thu Mar 21 06:54:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.75 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ssj_10295/03_2024/6ssj_10295.pdb" } resolution = 2.75 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= -0.017 sd= 1.807 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 540 5.16 5 C 65700 2.51 5 N 18300 2.21 5 O 19560 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 51": "NH1" <-> "NH2" Residue "A GLU 69": "OE1" <-> "OE2" Residue "A ARG 138": "NH1" <-> "NH2" Residue "B ARG 51": "NH1" <-> "NH2" Residue "B GLU 69": "OE1" <-> "OE2" Residue "B ARG 138": "NH1" <-> "NH2" Residue "C ARG 51": "NH1" <-> "NH2" Residue "C GLU 69": "OE1" <-> "OE2" Residue "C ARG 138": "NH1" <-> "NH2" Residue "D ARG 51": "NH1" <-> "NH2" Residue "D GLU 69": "OE1" <-> "OE2" Residue "D ARG 138": "NH1" <-> "NH2" Residue "E ARG 51": "NH1" <-> "NH2" Residue "E GLU 69": "OE1" <-> "OE2" Residue "E ARG 138": "NH1" <-> "NH2" Residue "F ARG 51": "NH1" <-> "NH2" Residue "F GLU 69": "OE1" <-> "OE2" Residue "F ARG 138": "NH1" <-> "NH2" Residue "G ARG 51": "NH1" <-> "NH2" Residue "G GLU 69": "OE1" <-> "OE2" Residue "G ARG 138": "NH1" <-> "NH2" Residue "H ARG 51": "NH1" <-> "NH2" Residue "H GLU 69": "OE1" <-> "OE2" Residue "H ARG 138": "NH1" <-> "NH2" Residue "I ARG 51": "NH1" <-> "NH2" Residue "I GLU 69": "OE1" <-> "OE2" Residue "I ARG 138": "NH1" <-> "NH2" Residue "J ARG 51": "NH1" <-> "NH2" Residue "J GLU 69": "OE1" <-> "OE2" Residue "J ARG 138": "NH1" <-> "NH2" Residue "K ARG 51": "NH1" <-> "NH2" Residue "K GLU 69": "OE1" <-> "OE2" Residue "K ARG 138": "NH1" <-> "NH2" Residue "L ARG 51": "NH1" <-> "NH2" Residue "L GLU 69": "OE1" <-> "OE2" Residue "L ARG 138": "NH1" <-> "NH2" Residue "M ARG 51": "NH1" <-> "NH2" Residue "M GLU 69": "OE1" <-> "OE2" Residue "M ARG 138": "NH1" <-> "NH2" Residue "N ARG 51": "NH1" <-> "NH2" Residue "N GLU 69": "OE1" <-> "OE2" Residue "N ARG 138": "NH1" <-> "NH2" Residue "O ARG 51": "NH1" <-> "NH2" Residue "O GLU 69": "OE1" <-> "OE2" Residue "O ARG 138": "NH1" <-> "NH2" Residue "P ARG 51": "NH1" <-> "NH2" Residue "P GLU 69": "OE1" <-> "OE2" Residue "P ARG 138": "NH1" <-> "NH2" Residue "Q ARG 51": "NH1" <-> "NH2" Residue "Q GLU 69": "OE1" <-> "OE2" Residue "Q ARG 138": "NH1" <-> "NH2" Residue "R ARG 51": "NH1" <-> "NH2" Residue "R GLU 69": "OE1" <-> "OE2" Residue "R ARG 138": "NH1" <-> "NH2" Residue "S ARG 51": "NH1" <-> "NH2" Residue "S GLU 69": "OE1" <-> "OE2" Residue "S ARG 138": "NH1" <-> "NH2" Residue "T ARG 51": "NH1" <-> "NH2" Residue "T GLU 69": "OE1" <-> "OE2" Residue "T ARG 138": "NH1" <-> "NH2" Residue "U ARG 51": "NH1" <-> "NH2" Residue "U GLU 69": "OE1" <-> "OE2" Residue "U ARG 138": "NH1" <-> "NH2" Residue "V ARG 51": "NH1" <-> "NH2" Residue "V GLU 69": "OE1" <-> "OE2" Residue "V ARG 138": "NH1" <-> "NH2" Residue "W ARG 51": "NH1" <-> "NH2" Residue "W GLU 69": "OE1" <-> "OE2" Residue "W ARG 138": "NH1" <-> "NH2" Residue "X ARG 51": "NH1" <-> "NH2" Residue "X GLU 69": "OE1" <-> "OE2" Residue "X ARG 138": "NH1" <-> "NH2" Residue "Y ARG 51": "NH1" <-> "NH2" Residue "Y GLU 69": "OE1" <-> "OE2" Residue "Y ARG 138": "NH1" <-> "NH2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z GLU 69": "OE1" <-> "OE2" Residue "Z ARG 138": "NH1" <-> "NH2" Residue "0 ARG 51": "NH1" <-> "NH2" Residue "0 GLU 69": "OE1" <-> "OE2" Residue "0 ARG 138": "NH1" <-> "NH2" Residue "1 ARG 51": "NH1" <-> "NH2" Residue "1 GLU 69": "OE1" <-> "OE2" Residue "1 ARG 138": "NH1" <-> "NH2" Residue "2 ARG 51": "NH1" <-> "NH2" Residue "2 GLU 69": "OE1" <-> "OE2" Residue "2 ARG 138": "NH1" <-> "NH2" Residue "3 ARG 51": "NH1" <-> "NH2" Residue "3 GLU 69": "OE1" <-> "OE2" Residue "3 ARG 138": "NH1" <-> "NH2" Residue "4 ARG 51": "NH1" <-> "NH2" Residue "4 GLU 69": "OE1" <-> "OE2" Residue "4 ARG 138": "NH1" <-> "NH2" Residue "5 ARG 51": "NH1" <-> "NH2" Residue "5 GLU 69": "OE1" <-> "OE2" Residue "5 ARG 138": "NH1" <-> "NH2" Residue "6 ARG 51": "NH1" <-> "NH2" Residue "6 GLU 69": "OE1" <-> "OE2" Residue "6 ARG 138": "NH1" <-> "NH2" Residue "7 ARG 51": "NH1" <-> "NH2" Residue "7 GLU 69": "OE1" <-> "OE2" Residue "7 ARG 138": "NH1" <-> "NH2" Residue "8 ARG 51": "NH1" <-> "NH2" Residue "8 GLU 69": "OE1" <-> "OE2" Residue "8 ARG 138": "NH1" <-> "NH2" Residue "9 ARG 51": "NH1" <-> "NH2" Residue "9 GLU 69": "OE1" <-> "OE2" Residue "9 ARG 138": "NH1" <-> "NH2" Residue "a ARG 51": "NH1" <-> "NH2" Residue "a GLU 69": "OE1" <-> "OE2" Residue "a ARG 138": "NH1" <-> "NH2" Residue "b ARG 51": "NH1" <-> "NH2" Residue "b GLU 69": "OE1" <-> "OE2" Residue "b ARG 138": "NH1" <-> "NH2" Residue "c ARG 51": "NH1" <-> "NH2" Residue "c GLU 69": "OE1" <-> "OE2" Residue "c ARG 138": "NH1" <-> "NH2" Residue "d ARG 51": "NH1" <-> "NH2" Residue "d GLU 69": "OE1" <-> "OE2" Residue "d ARG 138": "NH1" <-> "NH2" Residue "e ARG 51": "NH1" <-> "NH2" Residue "e GLU 69": "OE1" <-> "OE2" Residue "e ARG 138": "NH1" <-> "NH2" Residue "f ARG 51": "NH1" <-> "NH2" Residue "f GLU 69": "OE1" <-> "OE2" Residue "f ARG 138": "NH1" <-> "NH2" Residue "g ARG 51": "NH1" <-> "NH2" Residue "g GLU 69": "OE1" <-> "OE2" Residue "g ARG 138": "NH1" <-> "NH2" Residue "h ARG 51": "NH1" <-> "NH2" Residue "h GLU 69": "OE1" <-> "OE2" Residue "h ARG 138": "NH1" <-> "NH2" Residue "i ARG 51": "NH1" <-> "NH2" Residue "i GLU 69": "OE1" <-> "OE2" Residue "i ARG 138": "NH1" <-> "NH2" Residue "j ARG 51": "NH1" <-> "NH2" Residue "j GLU 69": "OE1" <-> "OE2" Residue "j ARG 138": "NH1" <-> "NH2" Residue "k ARG 51": "NH1" <-> "NH2" Residue "k GLU 69": "OE1" <-> "OE2" Residue "k ARG 138": "NH1" <-> "NH2" Residue "l ARG 51": "NH1" <-> "NH2" Residue "l GLU 69": "OE1" <-> "OE2" Residue "l ARG 138": "NH1" <-> "NH2" Residue "m ARG 51": "NH1" <-> "NH2" Residue "m GLU 69": "OE1" <-> "OE2" Residue "m ARG 138": "NH1" <-> "NH2" Residue "n ARG 51": "NH1" <-> "NH2" Residue "n GLU 69": "OE1" <-> "OE2" Residue "n ARG 138": "NH1" <-> "NH2" Residue "o ARG 51": "NH1" <-> "NH2" Residue "o GLU 69": "OE1" <-> "OE2" Residue "o ARG 138": "NH1" <-> "NH2" Residue "p ARG 51": "NH1" <-> "NH2" Residue "p GLU 69": "OE1" <-> "OE2" Residue "p ARG 138": "NH1" <-> "NH2" Residue "q ARG 51": "NH1" <-> "NH2" Residue "q GLU 69": "OE1" <-> "OE2" Residue "q ARG 138": "NH1" <-> "NH2" Residue "r ARG 51": "NH1" <-> "NH2" Residue "r GLU 69": "OE1" <-> "OE2" Residue "r ARG 138": "NH1" <-> "NH2" Residue "s ARG 51": "NH1" <-> "NH2" Residue "s GLU 69": "OE1" <-> "OE2" Residue "s ARG 138": "NH1" <-> "NH2" Residue "t ARG 51": "NH1" <-> "NH2" Residue "t GLU 69": "OE1" <-> "OE2" Residue "t ARG 138": "NH1" <-> "NH2" Residue "u ARG 51": "NH1" <-> "NH2" Residue "u GLU 69": "OE1" <-> "OE2" Residue "u ARG 138": "NH1" <-> "NH2" Residue "v ARG 51": "NH1" <-> "NH2" Residue "v GLU 69": "OE1" <-> "OE2" Residue "v ARG 138": "NH1" <-> "NH2" Residue "w ARG 51": "NH1" <-> "NH2" Residue "w GLU 69": "OE1" <-> "OE2" Residue "w ARG 138": "NH1" <-> "NH2" Residue "x ARG 51": "NH1" <-> "NH2" Residue "x GLU 69": "OE1" <-> "OE2" Residue "x ARG 138": "NH1" <-> "NH2" Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 104100 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "K" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "N" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Q" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "U" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "V" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "W" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "X" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "Z" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "0" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "1" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "2" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "3" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "4" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "5" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "6" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "7" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "8" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "9" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "a" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "b" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "c" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "d" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "e" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "f" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "g" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "h" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "i" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "j" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "k" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "l" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "m" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "n" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "o" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "q" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "r" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "t" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "u" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "v" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "w" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "x" Number of atoms: 1735 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1735 Classifications: {'peptide': 222} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 207} Chain breaks: 1 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 39.89, per 1000 atoms: 0.38 Number of scatterers: 104100 At special positions: 0 Unit cell: (228.9, 227.81, 227.81, 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 540 16.00 O 19560 8.00 N 18300 7.00 C 65700 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: 30.39 Conformation dependent library (CDL) restraints added in 14.1 seconds 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25080 Finding SS restraints... Secondary structure from input PDB file: 780 helices and 60 sheets defined 69.8% alpha, 1.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.76 Creating SS restraints... Processing helix chain 'A' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS A 37 " --> pdb=" O LEU A 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 47 through 60 Processing helix chain 'A' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU A 69 " --> pdb=" O PRO A 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE A 70 " --> pdb=" O TYR A 66 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU A 82 " --> pdb=" O PRO A 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN A 83 " --> pdb=" O SER A 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN A 95 " --> pdb=" O GLY A 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG A 97 " --> pdb=" O GLN A 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG A 98 " --> pdb=" O GLU A 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA A 101 " --> pdb=" O ARG A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU A 113 " --> pdb=" O ASP A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 127 Processing helix chain 'A' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN A 136 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE A 140 " --> pdb=" O GLN A 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG A 143 " --> pdb=" O ALA A 139 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 148 No H-bonds generated for 'chain 'A' and resid 146 through 148' Processing helix chain 'A' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE A 172 " --> pdb=" O PRO A 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG A 175 " --> pdb=" O ASP A 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN A 177 " --> pdb=" O VAL A 173 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL A 192 " --> pdb=" O LYS A 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE A 193 " --> pdb=" O ALA A 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU A 195 " --> pdb=" O LYS A 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU A 196 " --> pdb=" O VAL A 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR A 199 " --> pdb=" O GLU A 195 " (cutoff:3.500A) Processing helix chain 'A' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA A 209 " --> pdb=" O GLU A 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS A 211 " --> pdb=" O GLN A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 212 through 214 No H-bonds generated for 'chain 'A' and resid 212 through 214' Processing helix chain 'A' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU A 226 " --> pdb=" O ASP A 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR A 227 " --> pdb=" O VAL A 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA A 230 " --> pdb=" O GLU A 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS A 231 " --> pdb=" O TYR A 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS B 37 " --> pdb=" O LEU B 33 " (cutoff:3.500A) Processing helix chain 'B' and resid 47 through 60 Processing helix chain 'B' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU B 69 " --> pdb=" O PRO B 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE B 70 " --> pdb=" O TYR B 66 " (cutoff:3.500A) Processing helix chain 'B' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU B 82 " --> pdb=" O PRO B 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN B 83 " --> pdb=" O SER B 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN B 95 " --> pdb=" O GLY B 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG B 97 " --> pdb=" O GLN B 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG B 98 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA B 101 " --> pdb=" O ARG B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU B 113 " --> pdb=" O ASP B 109 " (cutoff:3.500A) Processing helix chain 'B' and resid 122 through 127 Processing helix chain 'B' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN B 136 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA B 139 " --> pdb=" O GLU B 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE B 140 " --> pdb=" O GLN B 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG B 143 " --> pdb=" O ALA B 139 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 148 No H-bonds generated for 'chain 'B' and resid 146 through 148' Processing helix chain 'B' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE B 172 " --> pdb=" O PRO B 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG B 175 " --> pdb=" O ASP B 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN B 177 " --> pdb=" O VAL B 173 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL B 192 " --> pdb=" O LYS B 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE B 193 " --> pdb=" O ALA B 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU B 195 " --> pdb=" O LYS B 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU B 196 " --> pdb=" O VAL B 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR B 199 " --> pdb=" O GLU B 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA B 209 " --> pdb=" O GLU B 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS B 211 " --> pdb=" O GLN B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 212 through 214 No H-bonds generated for 'chain 'B' and resid 212 through 214' Processing helix chain 'B' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU B 226 " --> pdb=" O ASP B 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR B 227 " --> pdb=" O VAL B 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA B 230 " --> pdb=" O GLU B 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS B 231 " --> pdb=" O TYR B 227 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) Processing helix chain 'C' and resid 47 through 60 Processing helix chain 'C' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU C 69 " --> pdb=" O PRO C 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE C 70 " --> pdb=" O TYR C 66 " (cutoff:3.500A) Processing helix chain 'C' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU C 82 " --> pdb=" O PRO C 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN C 83 " --> pdb=" O SER C 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN C 95 " --> pdb=" O GLY C 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG C 97 " --> pdb=" O GLN C 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG C 98 " --> pdb=" O GLU C 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA C 101 " --> pdb=" O ARG C 97 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU C 113 " --> pdb=" O ASP C 109 " (cutoff:3.500A) Processing helix chain 'C' and resid 122 through 127 Processing helix chain 'C' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN C 136 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA C 139 " --> pdb=" O GLU C 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE C 140 " --> pdb=" O GLN C 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG C 143 " --> pdb=" O ALA C 139 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 148 No H-bonds generated for 'chain 'C' and resid 146 through 148' Processing helix chain 'C' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE C 172 " --> pdb=" O PRO C 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG C 175 " --> pdb=" O ASP C 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN C 177 " --> pdb=" O VAL C 173 " (cutoff:3.500A) Processing helix chain 'C' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL C 192 " --> pdb=" O LYS C 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE C 193 " --> pdb=" O ALA C 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU C 195 " --> pdb=" O LYS C 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU C 196 " --> pdb=" O VAL C 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR C 199 " --> pdb=" O GLU C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA C 209 " --> pdb=" O GLU C 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS C 211 " --> pdb=" O GLN C 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 212 through 214 No H-bonds generated for 'chain 'C' and resid 212 through 214' Processing helix chain 'C' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU C 226 " --> pdb=" O ASP C 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR C 227 " --> pdb=" O VAL C 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA C 230 " --> pdb=" O GLU C 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS C 231 " --> pdb=" O TYR C 227 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS D 37 " --> pdb=" O LEU D 33 " (cutoff:3.500A) Processing helix chain 'D' and resid 47 through 60 Processing helix chain 'D' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU D 69 " --> pdb=" O PRO D 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE D 70 " --> pdb=" O TYR D 66 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU D 82 " --> pdb=" O PRO D 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN D 83 " --> pdb=" O SER D 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN D 95 " --> pdb=" O GLY D 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG D 97 " --> pdb=" O GLN D 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG D 98 " --> pdb=" O GLU D 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA D 101 " --> pdb=" O ARG D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU D 113 " --> pdb=" O ASP D 109 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 127 Processing helix chain 'D' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN D 136 " --> pdb=" O GLU D 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA D 139 " --> pdb=" O GLU D 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE D 140 " --> pdb=" O GLN D 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG D 143 " --> pdb=" O ALA D 139 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 148 No H-bonds generated for 'chain 'D' and resid 146 through 148' Processing helix chain 'D' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE D 172 " --> pdb=" O PRO D 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN D 177 " --> pdb=" O VAL D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL D 192 " --> pdb=" O LYS D 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE D 193 " --> pdb=" O ALA D 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU D 195 " --> pdb=" O LYS D 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU D 196 " --> pdb=" O VAL D 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR D 199 " --> pdb=" O GLU D 195 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA D 209 " --> pdb=" O GLU D 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS D 211 " --> pdb=" O GLN D 207 " (cutoff:3.500A) Processing helix chain 'D' and resid 212 through 214 No H-bonds generated for 'chain 'D' and resid 212 through 214' Processing helix chain 'D' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU D 226 " --> pdb=" O ASP D 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR D 227 " --> pdb=" O VAL D 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA D 230 " --> pdb=" O GLU D 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS D 231 " --> pdb=" O TYR D 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS E 37 " --> pdb=" O LEU E 33 " (cutoff:3.500A) Processing helix chain 'E' and resid 47 through 60 Processing helix chain 'E' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU E 69 " --> pdb=" O PRO E 65 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE E 70 " --> pdb=" O TYR E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU E 82 " --> pdb=" O PRO E 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN E 83 " --> pdb=" O SER E 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN E 95 " --> pdb=" O GLY E 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG E 97 " --> pdb=" O GLN E 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG E 98 " --> pdb=" O GLU E 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA E 101 " --> pdb=" O ARG E 97 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU E 113 " --> pdb=" O ASP E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 122 through 127 Processing helix chain 'E' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN E 136 " --> pdb=" O GLU E 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA E 139 " --> pdb=" O GLU E 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG E 143 " --> pdb=" O ALA E 139 " (cutoff:3.500A) Processing helix chain 'E' and resid 146 through 148 No H-bonds generated for 'chain 'E' and resid 146 through 148' Processing helix chain 'E' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE E 172 " --> pdb=" O PRO E 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG E 175 " --> pdb=" O ASP E 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN E 177 " --> pdb=" O VAL E 173 " (cutoff:3.500A) Processing helix chain 'E' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL E 192 " --> pdb=" O LYS E 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE E 193 " --> pdb=" O ALA E 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU E 195 " --> pdb=" O LYS E 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU E 196 " --> pdb=" O VAL E 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR E 199 " --> pdb=" O GLU E 195 " (cutoff:3.500A) Processing helix chain 'E' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA E 209 " --> pdb=" O GLU E 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS E 211 " --> pdb=" O GLN E 207 " (cutoff:3.500A) Processing helix chain 'E' and resid 212 through 214 No H-bonds generated for 'chain 'E' and resid 212 through 214' Processing helix chain 'E' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU E 226 " --> pdb=" O ASP E 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR E 227 " --> pdb=" O VAL E 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA E 230 " --> pdb=" O GLU E 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS E 231 " --> pdb=" O TYR E 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS F 37 " --> pdb=" O LEU F 33 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 60 Processing helix chain 'F' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU F 69 " --> pdb=" O PRO F 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE F 70 " --> pdb=" O TYR F 66 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN F 83 " --> pdb=" O SER F 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN F 95 " --> pdb=" O GLY F 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG F 97 " --> pdb=" O GLN F 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG F 98 " --> pdb=" O GLU F 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA F 101 " --> pdb=" O ARG F 97 " (cutoff:3.500A) Processing helix chain 'F' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU F 113 " --> pdb=" O ASP F 109 " (cutoff:3.500A) Processing helix chain 'F' and resid 122 through 127 Processing helix chain 'F' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN F 136 " --> pdb=" O GLU F 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA F 139 " --> pdb=" O GLU F 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE F 140 " --> pdb=" O GLN F 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG F 143 " --> pdb=" O ALA F 139 " (cutoff:3.500A) Processing helix chain 'F' and resid 146 through 148 No H-bonds generated for 'chain 'F' and resid 146 through 148' Processing helix chain 'F' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE F 172 " --> pdb=" O PRO F 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG F 175 " --> pdb=" O ASP F 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN F 177 " --> pdb=" O VAL F 173 " (cutoff:3.500A) Processing helix chain 'F' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL F 192 " --> pdb=" O LYS F 188 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE F 193 " --> pdb=" O ALA F 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU F 195 " --> pdb=" O LYS F 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU F 196 " --> pdb=" O VAL F 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR F 199 " --> pdb=" O GLU F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA F 209 " --> pdb=" O GLU F 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS F 211 " --> pdb=" O GLN F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 212 through 214 No H-bonds generated for 'chain 'F' and resid 212 through 214' Processing helix chain 'F' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU F 226 " --> pdb=" O ASP F 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR F 227 " --> pdb=" O VAL F 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA F 230 " --> pdb=" O GLU F 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS F 231 " --> pdb=" O TYR F 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS G 37 " --> pdb=" O LEU G 33 " (cutoff:3.500A) Processing helix chain 'G' and resid 47 through 60 Processing helix chain 'G' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU G 69 " --> pdb=" O PRO G 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE G 70 " --> pdb=" O TYR G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU G 82 " --> pdb=" O PRO G 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN G 83 " --> pdb=" O SER G 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN G 95 " --> pdb=" O GLY G 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG G 97 " --> pdb=" O GLN G 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG G 98 " --> pdb=" O GLU G 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA G 101 " --> pdb=" O ARG G 97 " (cutoff:3.500A) Processing helix chain 'G' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU G 113 " --> pdb=" O ASP G 109 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 127 Processing helix chain 'G' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN G 136 " --> pdb=" O GLU G 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA G 139 " --> pdb=" O GLU G 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE G 140 " --> pdb=" O GLN G 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG G 143 " --> pdb=" O ALA G 139 " (cutoff:3.500A) Processing helix chain 'G' and resid 146 through 148 No H-bonds generated for 'chain 'G' and resid 146 through 148' Processing helix chain 'G' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE G 172 " --> pdb=" O PRO G 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG G 175 " --> pdb=" O ASP G 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN G 177 " --> pdb=" O VAL G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL G 192 " --> pdb=" O LYS G 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE G 193 " --> pdb=" O ALA G 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU G 195 " --> pdb=" O LYS G 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU G 196 " --> pdb=" O VAL G 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR G 199 " --> pdb=" O GLU G 195 " (cutoff:3.500A) Processing helix chain 'G' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA G 209 " --> pdb=" O GLU G 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS G 211 " --> pdb=" O GLN G 207 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 214 No H-bonds generated for 'chain 'G' and resid 212 through 214' Processing helix chain 'G' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU G 226 " --> pdb=" O ASP G 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR G 227 " --> pdb=" O VAL G 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA G 230 " --> pdb=" O GLU G 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS G 231 " --> pdb=" O TYR G 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS H 37 " --> pdb=" O LEU H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 47 through 60 Processing helix chain 'H' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU H 69 " --> pdb=" O PRO H 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE H 70 " --> pdb=" O TYR H 66 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU H 82 " --> pdb=" O PRO H 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN H 83 " --> pdb=" O SER H 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN H 95 " --> pdb=" O GLY H 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG H 97 " --> pdb=" O GLN H 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG H 98 " --> pdb=" O GLU H 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA H 101 " --> pdb=" O ARG H 97 " (cutoff:3.500A) Processing helix chain 'H' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU H 113 " --> pdb=" O ASP H 109 " (cutoff:3.500A) Processing helix chain 'H' and resid 122 through 127 Processing helix chain 'H' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN H 136 " --> pdb=" O GLU H 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA H 139 " --> pdb=" O GLU H 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE H 140 " --> pdb=" O GLN H 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG H 143 " --> pdb=" O ALA H 139 " (cutoff:3.500A) Processing helix chain 'H' and resid 146 through 148 No H-bonds generated for 'chain 'H' and resid 146 through 148' Processing helix chain 'H' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE H 172 " --> pdb=" O PRO H 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG H 175 " --> pdb=" O ASP H 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN H 177 " --> pdb=" O VAL H 173 " (cutoff:3.500A) Processing helix chain 'H' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL H 192 " --> pdb=" O LYS H 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE H 193 " --> pdb=" O ALA H 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU H 195 " --> pdb=" O LYS H 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU H 196 " --> pdb=" O VAL H 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR H 199 " --> pdb=" O GLU H 195 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS H 211 " --> pdb=" O GLN H 207 " (cutoff:3.500A) Processing helix chain 'H' and resid 212 through 214 No H-bonds generated for 'chain 'H' and resid 212 through 214' Processing helix chain 'H' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU H 226 " --> pdb=" O ASP H 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR H 227 " --> pdb=" O VAL H 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA H 230 " --> pdb=" O GLU H 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS H 231 " --> pdb=" O TYR H 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS I 37 " --> pdb=" O LEU I 33 " (cutoff:3.500A) Processing helix chain 'I' and resid 47 through 60 Processing helix chain 'I' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU I 69 " --> pdb=" O PRO I 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE I 70 " --> pdb=" O TYR I 66 " (cutoff:3.500A) Processing helix chain 'I' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU I 82 " --> pdb=" O PRO I 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN I 83 " --> pdb=" O SER I 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN I 95 " --> pdb=" O GLY I 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG I 97 " --> pdb=" O GLN I 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG I 98 " --> pdb=" O GLU I 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA I 101 " --> pdb=" O ARG I 97 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU I 113 " --> pdb=" O ASP I 109 " (cutoff:3.500A) Processing helix chain 'I' and resid 122 through 127 Processing helix chain 'I' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN I 136 " --> pdb=" O GLU I 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA I 139 " --> pdb=" O GLU I 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE I 140 " --> pdb=" O GLN I 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG I 143 " --> pdb=" O ALA I 139 " (cutoff:3.500A) Processing helix chain 'I' and resid 146 through 148 No H-bonds generated for 'chain 'I' and resid 146 through 148' Processing helix chain 'I' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE I 172 " --> pdb=" O PRO I 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG I 175 " --> pdb=" O ASP I 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN I 177 " --> pdb=" O VAL I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL I 192 " --> pdb=" O LYS I 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE I 193 " --> pdb=" O ALA I 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU I 195 " --> pdb=" O LYS I 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU I 196 " --> pdb=" O VAL I 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR I 199 " --> pdb=" O GLU I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA I 209 " --> pdb=" O GLU I 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS I 211 " --> pdb=" O GLN I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 212 through 214 No H-bonds generated for 'chain 'I' and resid 212 through 214' Processing helix chain 'I' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU I 226 " --> pdb=" O ASP I 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR I 227 " --> pdb=" O VAL I 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA I 230 " --> pdb=" O GLU I 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS I 231 " --> pdb=" O TYR I 227 " (cutoff:3.500A) Processing helix chain 'J' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS J 37 " --> pdb=" O LEU J 33 " (cutoff:3.500A) Processing helix chain 'J' and resid 47 through 60 Processing helix chain 'J' and resid 64 through 76 removed outlier: 3.724A pdb=" N GLU J 69 " --> pdb=" O PRO J 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE J 70 " --> pdb=" O TYR J 66 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU J 82 " --> pdb=" O PRO J 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN J 83 " --> pdb=" O SER J 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN J 95 " --> pdb=" O GLY J 91 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG J 97 " --> pdb=" O GLN J 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG J 98 " --> pdb=" O GLU J 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA J 101 " --> pdb=" O ARG J 97 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU J 113 " --> pdb=" O ASP J 109 " (cutoff:3.500A) Processing helix chain 'J' and resid 122 through 127 Processing helix chain 'J' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN J 136 " --> pdb=" O GLU J 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA J 139 " --> pdb=" O GLU J 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE J 140 " --> pdb=" O GLN J 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG J 143 " --> pdb=" O ALA J 139 " (cutoff:3.500A) Processing helix chain 'J' and resid 146 through 148 No H-bonds generated for 'chain 'J' and resid 146 through 148' Processing helix chain 'J' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE J 172 " --> pdb=" O PRO J 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG J 175 " --> pdb=" O ASP J 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN J 177 " --> pdb=" O VAL J 173 " (cutoff:3.500A) Processing helix chain 'J' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL J 192 " --> pdb=" O LYS J 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE J 193 " --> pdb=" O ALA J 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU J 195 " --> pdb=" O LYS J 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU J 196 " --> pdb=" O VAL J 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR J 199 " --> pdb=" O GLU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA J 209 " --> pdb=" O GLU J 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS J 211 " --> pdb=" O GLN J 207 " (cutoff:3.500A) Processing helix chain 'J' and resid 212 through 214 No H-bonds generated for 'chain 'J' and resid 212 through 214' Processing helix chain 'J' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU J 226 " --> pdb=" O ASP J 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR J 227 " --> pdb=" O VAL J 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA J 230 " --> pdb=" O GLU J 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS J 231 " --> pdb=" O TYR J 227 " (cutoff:3.500A) Processing helix chain 'K' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS K 37 " --> pdb=" O LEU K 33 " (cutoff:3.500A) Processing helix chain 'K' and resid 47 through 60 Processing helix chain 'K' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU K 69 " --> pdb=" O PRO K 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE K 70 " --> pdb=" O TYR K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU K 82 " --> pdb=" O PRO K 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN K 83 " --> pdb=" O SER K 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN K 95 " --> pdb=" O GLY K 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG K 97 " --> pdb=" O GLN K 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG K 98 " --> pdb=" O GLU K 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA K 101 " --> pdb=" O ARG K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU K 113 " --> pdb=" O ASP K 109 " (cutoff:3.500A) Processing helix chain 'K' and resid 122 through 127 Processing helix chain 'K' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN K 136 " --> pdb=" O GLU K 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA K 139 " --> pdb=" O GLU K 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE K 140 " --> pdb=" O GLN K 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG K 143 " --> pdb=" O ALA K 139 " (cutoff:3.500A) Processing helix chain 'K' and resid 146 through 148 No H-bonds generated for 'chain 'K' and resid 146 through 148' Processing helix chain 'K' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE K 172 " --> pdb=" O PRO K 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG K 175 " --> pdb=" O ASP K 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN K 177 " --> pdb=" O VAL K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL K 192 " --> pdb=" O LYS K 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE K 193 " --> pdb=" O ALA K 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU K 195 " --> pdb=" O LYS K 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU K 196 " --> pdb=" O VAL K 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR K 199 " --> pdb=" O GLU K 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA K 209 " --> pdb=" O GLU K 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS K 211 " --> pdb=" O GLN K 207 " (cutoff:3.500A) Processing helix chain 'K' and resid 212 through 214 No H-bonds generated for 'chain 'K' and resid 212 through 214' Processing helix chain 'K' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU K 226 " --> pdb=" O ASP K 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR K 227 " --> pdb=" O VAL K 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA K 230 " --> pdb=" O GLU K 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS K 231 " --> pdb=" O TYR K 227 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS L 37 " --> pdb=" O LEU L 33 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 60 Processing helix chain 'L' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU L 69 " --> pdb=" O PRO L 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE L 70 " --> pdb=" O TYR L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU L 82 " --> pdb=" O PRO L 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN L 83 " --> pdb=" O SER L 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN L 95 " --> pdb=" O GLY L 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG L 97 " --> pdb=" O GLN L 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG L 98 " --> pdb=" O GLU L 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA L 101 " --> pdb=" O ARG L 97 " (cutoff:3.500A) Processing helix chain 'L' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU L 113 " --> pdb=" O ASP L 109 " (cutoff:3.500A) Processing helix chain 'L' and resid 122 through 127 Processing helix chain 'L' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN L 136 " --> pdb=" O GLU L 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA L 139 " --> pdb=" O GLU L 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE L 140 " --> pdb=" O GLN L 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG L 143 " --> pdb=" O ALA L 139 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 148 No H-bonds generated for 'chain 'L' and resid 146 through 148' Processing helix chain 'L' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE L 172 " --> pdb=" O PRO L 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG L 175 " --> pdb=" O ASP L 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN L 177 " --> pdb=" O VAL L 173 " (cutoff:3.500A) Processing helix chain 'L' and resid 186 through 201 removed outlier: 3.796A pdb=" N VAL L 192 " --> pdb=" O LYS L 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE L 193 " --> pdb=" O ALA L 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU L 195 " --> pdb=" O LYS L 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU L 196 " --> pdb=" O VAL L 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR L 199 " --> pdb=" O GLU L 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA L 209 " --> pdb=" O GLU L 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS L 211 " --> pdb=" O GLN L 207 " (cutoff:3.500A) Processing helix chain 'L' and resid 212 through 214 No H-bonds generated for 'chain 'L' and resid 212 through 214' Processing helix chain 'L' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU L 226 " --> pdb=" O ASP L 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR L 227 " --> pdb=" O VAL L 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA L 230 " --> pdb=" O GLU L 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS L 231 " --> pdb=" O TYR L 227 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS M 37 " --> pdb=" O LEU M 33 " (cutoff:3.500A) Processing helix chain 'M' and resid 47 through 60 Processing helix chain 'M' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU M 69 " --> pdb=" O PRO M 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE M 70 " --> pdb=" O TYR M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU M 82 " --> pdb=" O PRO M 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN M 83 " --> pdb=" O SER M 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN M 95 " --> pdb=" O GLY M 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG M 97 " --> pdb=" O GLN M 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG M 98 " --> pdb=" O GLU M 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA M 101 " --> pdb=" O ARG M 97 " (cutoff:3.500A) Processing helix chain 'M' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU M 113 " --> pdb=" O ASP M 109 " (cutoff:3.500A) Processing helix chain 'M' and resid 122 through 127 Processing helix chain 'M' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN M 136 " --> pdb=" O GLU M 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA M 139 " --> pdb=" O GLU M 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE M 140 " --> pdb=" O GLN M 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG M 143 " --> pdb=" O ALA M 139 " (cutoff:3.500A) Processing helix chain 'M' and resid 146 through 148 No H-bonds generated for 'chain 'M' and resid 146 through 148' Processing helix chain 'M' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE M 172 " --> pdb=" O PRO M 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG M 175 " --> pdb=" O ASP M 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN M 177 " --> pdb=" O VAL M 173 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL M 192 " --> pdb=" O LYS M 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE M 193 " --> pdb=" O ALA M 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU M 195 " --> pdb=" O LYS M 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU M 196 " --> pdb=" O VAL M 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR M 199 " --> pdb=" O GLU M 195 " (cutoff:3.500A) Processing helix chain 'M' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA M 209 " --> pdb=" O GLU M 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS M 211 " --> pdb=" O GLN M 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 212 through 214 No H-bonds generated for 'chain 'M' and resid 212 through 214' Processing helix chain 'M' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU M 226 " --> pdb=" O ASP M 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR M 227 " --> pdb=" O VAL M 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA M 230 " --> pdb=" O GLU M 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS M 231 " --> pdb=" O TYR M 227 " (cutoff:3.500A) Processing helix chain 'N' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS N 37 " --> pdb=" O LEU N 33 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 60 Processing helix chain 'N' and resid 64 through 76 removed outlier: 3.727A pdb=" N GLU N 69 " --> pdb=" O PRO N 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE N 70 " --> pdb=" O TYR N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU N 82 " --> pdb=" O PRO N 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN N 83 " --> pdb=" O SER N 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN N 95 " --> pdb=" O GLY N 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG N 97 " --> pdb=" O GLN N 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG N 98 " --> pdb=" O GLU N 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA N 101 " --> pdb=" O ARG N 97 " (cutoff:3.500A) Processing helix chain 'N' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU N 113 " --> pdb=" O ASP N 109 " (cutoff:3.500A) Processing helix chain 'N' and resid 122 through 127 Processing helix chain 'N' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN N 136 " --> pdb=" O GLU N 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA N 139 " --> pdb=" O GLU N 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE N 140 " --> pdb=" O GLN N 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG N 143 " --> pdb=" O ALA N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 146 through 148 No H-bonds generated for 'chain 'N' and resid 146 through 148' Processing helix chain 'N' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE N 172 " --> pdb=" O PRO N 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG N 175 " --> pdb=" O ASP N 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN N 177 " --> pdb=" O VAL N 173 " (cutoff:3.500A) Processing helix chain 'N' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL N 192 " --> pdb=" O LYS N 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE N 193 " --> pdb=" O ALA N 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU N 195 " --> pdb=" O LYS N 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU N 196 " --> pdb=" O VAL N 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR N 199 " --> pdb=" O GLU N 195 " (cutoff:3.500A) Processing helix chain 'N' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA N 209 " --> pdb=" O GLU N 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS N 211 " --> pdb=" O GLN N 207 " (cutoff:3.500A) Processing helix chain 'N' and resid 212 through 214 No H-bonds generated for 'chain 'N' and resid 212 through 214' Processing helix chain 'N' and resid 222 through 232 removed outlier: 3.842A pdb=" N GLU N 226 " --> pdb=" O ASP N 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR N 227 " --> pdb=" O VAL N 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA N 230 " --> pdb=" O GLU N 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS N 231 " --> pdb=" O TYR N 227 " (cutoff:3.500A) Processing helix chain 'O' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS O 37 " --> pdb=" O LEU O 33 " (cutoff:3.500A) Processing helix chain 'O' and resid 47 through 60 Processing helix chain 'O' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU O 69 " --> pdb=" O PRO O 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE O 70 " --> pdb=" O TYR O 66 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU O 82 " --> pdb=" O PRO O 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN O 83 " --> pdb=" O SER O 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN O 95 " --> pdb=" O GLY O 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG O 97 " --> pdb=" O GLN O 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG O 98 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA O 101 " --> pdb=" O ARG O 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU O 113 " --> pdb=" O ASP O 109 " (cutoff:3.500A) Processing helix chain 'O' and resid 122 through 127 Processing helix chain 'O' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN O 136 " --> pdb=" O GLU O 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA O 139 " --> pdb=" O GLU O 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE O 140 " --> pdb=" O GLN O 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG O 143 " --> pdb=" O ALA O 139 " (cutoff:3.500A) Processing helix chain 'O' and resid 146 through 148 No H-bonds generated for 'chain 'O' and resid 146 through 148' Processing helix chain 'O' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE O 172 " --> pdb=" O PRO O 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG O 175 " --> pdb=" O ASP O 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN O 177 " --> pdb=" O VAL O 173 " (cutoff:3.500A) Processing helix chain 'O' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL O 192 " --> pdb=" O LYS O 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE O 193 " --> pdb=" O ALA O 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU O 195 " --> pdb=" O LYS O 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU O 196 " --> pdb=" O VAL O 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR O 199 " --> pdb=" O GLU O 195 " (cutoff:3.500A) Processing helix chain 'O' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA O 209 " --> pdb=" O GLU O 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS O 211 " --> pdb=" O GLN O 207 " (cutoff:3.500A) Processing helix chain 'O' and resid 212 through 214 No H-bonds generated for 'chain 'O' and resid 212 through 214' Processing helix chain 'O' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU O 226 " --> pdb=" O ASP O 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR O 227 " --> pdb=" O VAL O 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA O 230 " --> pdb=" O GLU O 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS O 231 " --> pdb=" O TYR O 227 " (cutoff:3.500A) Processing helix chain 'P' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS P 37 " --> pdb=" O LEU P 33 " (cutoff:3.500A) Processing helix chain 'P' and resid 47 through 60 Processing helix chain 'P' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU P 69 " --> pdb=" O PRO P 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE P 70 " --> pdb=" O TYR P 66 " (cutoff:3.500A) Processing helix chain 'P' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU P 82 " --> pdb=" O PRO P 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN P 83 " --> pdb=" O SER P 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN P 95 " --> pdb=" O GLY P 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG P 97 " --> pdb=" O GLN P 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG P 98 " --> pdb=" O GLU P 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA P 101 " --> pdb=" O ARG P 97 " (cutoff:3.500A) Processing helix chain 'P' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU P 113 " --> pdb=" O ASP P 109 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 127 Processing helix chain 'P' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN P 136 " --> pdb=" O GLU P 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA P 139 " --> pdb=" O GLU P 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE P 140 " --> pdb=" O GLN P 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG P 143 " --> pdb=" O ALA P 139 " (cutoff:3.500A) Processing helix chain 'P' and resid 146 through 148 No H-bonds generated for 'chain 'P' and resid 146 through 148' Processing helix chain 'P' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE P 172 " --> pdb=" O PRO P 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG P 175 " --> pdb=" O ASP P 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN P 177 " --> pdb=" O VAL P 173 " (cutoff:3.500A) Processing helix chain 'P' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL P 192 " --> pdb=" O LYS P 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE P 193 " --> pdb=" O ALA P 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU P 195 " --> pdb=" O LYS P 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU P 196 " --> pdb=" O VAL P 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR P 199 " --> pdb=" O GLU P 195 " (cutoff:3.500A) Processing helix chain 'P' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA P 209 " --> pdb=" O GLU P 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS P 211 " --> pdb=" O GLN P 207 " (cutoff:3.500A) Processing helix chain 'P' and resid 212 through 214 No H-bonds generated for 'chain 'P' and resid 212 through 214' Processing helix chain 'P' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU P 226 " --> pdb=" O ASP P 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR P 227 " --> pdb=" O VAL P 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA P 230 " --> pdb=" O GLU P 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS P 231 " --> pdb=" O TYR P 227 " (cutoff:3.500A) Processing helix chain 'Q' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS Q 37 " --> pdb=" O LEU Q 33 " (cutoff:3.500A) Processing helix chain 'Q' and resid 47 through 60 Processing helix chain 'Q' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU Q 69 " --> pdb=" O PRO Q 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE Q 70 " --> pdb=" O TYR Q 66 " (cutoff:3.500A) Processing helix chain 'Q' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU Q 82 " --> pdb=" O PRO Q 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN Q 83 " --> pdb=" O SER Q 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN Q 95 " --> pdb=" O GLY Q 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG Q 97 " --> pdb=" O GLN Q 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG Q 98 " --> pdb=" O GLU Q 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA Q 101 " --> pdb=" O ARG Q 97 " (cutoff:3.500A) Processing helix chain 'Q' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU Q 113 " --> pdb=" O ASP Q 109 " (cutoff:3.500A) Processing helix chain 'Q' and resid 122 through 127 Processing helix chain 'Q' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN Q 136 " --> pdb=" O GLU Q 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA Q 139 " --> pdb=" O GLU Q 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE Q 140 " --> pdb=" O GLN Q 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG Q 143 " --> pdb=" O ALA Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 146 through 148 No H-bonds generated for 'chain 'Q' and resid 146 through 148' Processing helix chain 'Q' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE Q 172 " --> pdb=" O PRO Q 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG Q 175 " --> pdb=" O ASP Q 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN Q 177 " --> pdb=" O VAL Q 173 " (cutoff:3.500A) Processing helix chain 'Q' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL Q 192 " --> pdb=" O LYS Q 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE Q 193 " --> pdb=" O ALA Q 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU Q 195 " --> pdb=" O LYS Q 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU Q 196 " --> pdb=" O VAL Q 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR Q 199 " --> pdb=" O GLU Q 195 " (cutoff:3.500A) Processing helix chain 'Q' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA Q 209 " --> pdb=" O GLU Q 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS Q 211 " --> pdb=" O GLN Q 207 " (cutoff:3.500A) Processing helix chain 'Q' and resid 212 through 214 No H-bonds generated for 'chain 'Q' and resid 212 through 214' Processing helix chain 'Q' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU Q 226 " --> pdb=" O ASP Q 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR Q 227 " --> pdb=" O VAL Q 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA Q 230 " --> pdb=" O GLU Q 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS Q 231 " --> pdb=" O TYR Q 227 " (cutoff:3.500A) Processing helix chain 'R' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS R 37 " --> pdb=" O LEU R 33 " (cutoff:3.500A) Processing helix chain 'R' and resid 47 through 60 Processing helix chain 'R' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU R 69 " --> pdb=" O PRO R 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE R 70 " --> pdb=" O TYR R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU R 82 " --> pdb=" O PRO R 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN R 83 " --> pdb=" O SER R 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN R 95 " --> pdb=" O GLY R 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG R 97 " --> pdb=" O GLN R 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG R 98 " --> pdb=" O GLU R 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA R 101 " --> pdb=" O ARG R 97 " (cutoff:3.500A) Processing helix chain 'R' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU R 113 " --> pdb=" O ASP R 109 " (cutoff:3.500A) Processing helix chain 'R' and resid 122 through 127 Processing helix chain 'R' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN R 136 " --> pdb=" O GLU R 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA R 139 " --> pdb=" O GLU R 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE R 140 " --> pdb=" O GLN R 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG R 143 " --> pdb=" O ALA R 139 " (cutoff:3.500A) Processing helix chain 'R' and resid 146 through 148 No H-bonds generated for 'chain 'R' and resid 146 through 148' Processing helix chain 'R' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE R 172 " --> pdb=" O PRO R 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG R 175 " --> pdb=" O ASP R 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN R 177 " --> pdb=" O VAL R 173 " (cutoff:3.500A) Processing helix chain 'R' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL R 192 " --> pdb=" O LYS R 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE R 193 " --> pdb=" O ALA R 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU R 195 " --> pdb=" O LYS R 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU R 196 " --> pdb=" O VAL R 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR R 199 " --> pdb=" O GLU R 195 " (cutoff:3.500A) Processing helix chain 'R' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA R 209 " --> pdb=" O GLU R 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS R 211 " --> pdb=" O GLN R 207 " (cutoff:3.500A) Processing helix chain 'R' and resid 212 through 214 No H-bonds generated for 'chain 'R' and resid 212 through 214' Processing helix chain 'R' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU R 226 " --> pdb=" O ASP R 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR R 227 " --> pdb=" O VAL R 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA R 230 " --> pdb=" O GLU R 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS R 231 " --> pdb=" O TYR R 227 " (cutoff:3.500A) Processing helix chain 'S' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS S 37 " --> pdb=" O LEU S 33 " (cutoff:3.500A) Processing helix chain 'S' and resid 47 through 60 Processing helix chain 'S' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU S 69 " --> pdb=" O PRO S 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE S 70 " --> pdb=" O TYR S 66 " (cutoff:3.500A) Processing helix chain 'S' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU S 82 " --> pdb=" O PRO S 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN S 83 " --> pdb=" O SER S 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN S 95 " --> pdb=" O GLY S 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG S 97 " --> pdb=" O GLN S 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG S 98 " --> pdb=" O GLU S 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA S 101 " --> pdb=" O ARG S 97 " (cutoff:3.500A) Processing helix chain 'S' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU S 113 " --> pdb=" O ASP S 109 " (cutoff:3.500A) Processing helix chain 'S' and resid 122 through 127 Processing helix chain 'S' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN S 136 " --> pdb=" O GLU S 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA S 139 " --> pdb=" O GLU S 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE S 140 " --> pdb=" O GLN S 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG S 143 " --> pdb=" O ALA S 139 " (cutoff:3.500A) Processing helix chain 'S' and resid 146 through 148 No H-bonds generated for 'chain 'S' and resid 146 through 148' Processing helix chain 'S' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE S 172 " --> pdb=" O PRO S 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG S 175 " --> pdb=" O ASP S 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN S 177 " --> pdb=" O VAL S 173 " (cutoff:3.500A) Processing helix chain 'S' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL S 192 " --> pdb=" O LYS S 188 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE S 193 " --> pdb=" O ALA S 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU S 195 " --> pdb=" O LYS S 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU S 196 " --> pdb=" O VAL S 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR S 199 " --> pdb=" O GLU S 195 " (cutoff:3.500A) Processing helix chain 'S' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA S 209 " --> pdb=" O GLU S 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS S 211 " --> pdb=" O GLN S 207 " (cutoff:3.500A) Processing helix chain 'S' and resid 212 through 214 No H-bonds generated for 'chain 'S' and resid 212 through 214' Processing helix chain 'S' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU S 226 " --> pdb=" O ASP S 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR S 227 " --> pdb=" O VAL S 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA S 230 " --> pdb=" O GLU S 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS S 231 " --> pdb=" O TYR S 227 " (cutoff:3.500A) Processing helix chain 'T' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS T 37 " --> pdb=" O LEU T 33 " (cutoff:3.500A) Processing helix chain 'T' and resid 47 through 60 Processing helix chain 'T' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU T 69 " --> pdb=" O PRO T 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE T 70 " --> pdb=" O TYR T 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU T 82 " --> pdb=" O PRO T 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN T 83 " --> pdb=" O SER T 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN T 95 " --> pdb=" O GLY T 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG T 97 " --> pdb=" O GLN T 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG T 98 " --> pdb=" O GLU T 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA T 101 " --> pdb=" O ARG T 97 " (cutoff:3.500A) Processing helix chain 'T' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU T 113 " --> pdb=" O ASP T 109 " (cutoff:3.500A) Processing helix chain 'T' and resid 122 through 127 Processing helix chain 'T' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN T 136 " --> pdb=" O GLU T 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA T 139 " --> pdb=" O GLU T 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE T 140 " --> pdb=" O GLN T 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG T 143 " --> pdb=" O ALA T 139 " (cutoff:3.500A) Processing helix chain 'T' and resid 146 through 148 No H-bonds generated for 'chain 'T' and resid 146 through 148' Processing helix chain 'T' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE T 172 " --> pdb=" O PRO T 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG T 175 " --> pdb=" O ASP T 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN T 177 " --> pdb=" O VAL T 173 " (cutoff:3.500A) Processing helix chain 'T' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL T 192 " --> pdb=" O LYS T 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE T 193 " --> pdb=" O ALA T 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU T 195 " --> pdb=" O LYS T 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU T 196 " --> pdb=" O VAL T 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR T 199 " --> pdb=" O GLU T 195 " (cutoff:3.500A) Processing helix chain 'T' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA T 209 " --> pdb=" O GLU T 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS T 211 " --> pdb=" O GLN T 207 " (cutoff:3.500A) Processing helix chain 'T' and resid 212 through 214 No H-bonds generated for 'chain 'T' and resid 212 through 214' Processing helix chain 'T' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU T 226 " --> pdb=" O ASP T 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR T 227 " --> pdb=" O VAL T 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA T 230 " --> pdb=" O GLU T 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS T 231 " --> pdb=" O TYR T 227 " (cutoff:3.500A) Processing helix chain 'U' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS U 37 " --> pdb=" O LEU U 33 " (cutoff:3.500A) Processing helix chain 'U' and resid 47 through 60 Processing helix chain 'U' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU U 69 " --> pdb=" O PRO U 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE U 70 " --> pdb=" O TYR U 66 " (cutoff:3.500A) Processing helix chain 'U' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU U 82 " --> pdb=" O PRO U 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN U 83 " --> pdb=" O SER U 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN U 95 " --> pdb=" O GLY U 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG U 97 " --> pdb=" O GLN U 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG U 98 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA U 101 " --> pdb=" O ARG U 97 " (cutoff:3.500A) Processing helix chain 'U' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU U 113 " --> pdb=" O ASP U 109 " (cutoff:3.500A) Processing helix chain 'U' and resid 122 through 127 Processing helix chain 'U' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN U 136 " --> pdb=" O GLU U 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA U 139 " --> pdb=" O GLU U 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE U 140 " --> pdb=" O GLN U 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG U 143 " --> pdb=" O ALA U 139 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 148 No H-bonds generated for 'chain 'U' and resid 146 through 148' Processing helix chain 'U' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE U 172 " --> pdb=" O PRO U 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG U 175 " --> pdb=" O ASP U 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN U 177 " --> pdb=" O VAL U 173 " (cutoff:3.500A) Processing helix chain 'U' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL U 192 " --> pdb=" O LYS U 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE U 193 " --> pdb=" O ALA U 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU U 195 " --> pdb=" O LYS U 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU U 196 " --> pdb=" O VAL U 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR U 199 " --> pdb=" O GLU U 195 " (cutoff:3.500A) Processing helix chain 'U' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA U 209 " --> pdb=" O GLU U 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS U 211 " --> pdb=" O GLN U 207 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 214 No H-bonds generated for 'chain 'U' and resid 212 through 214' Processing helix chain 'U' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU U 226 " --> pdb=" O ASP U 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR U 227 " --> pdb=" O VAL U 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA U 230 " --> pdb=" O GLU U 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS U 231 " --> pdb=" O TYR U 227 " (cutoff:3.500A) Processing helix chain 'V' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS V 37 " --> pdb=" O LEU V 33 " (cutoff:3.500A) Processing helix chain 'V' and resid 47 through 60 Processing helix chain 'V' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU V 69 " --> pdb=" O PRO V 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE V 70 " --> pdb=" O TYR V 66 " (cutoff:3.500A) Processing helix chain 'V' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU V 82 " --> pdb=" O PRO V 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN V 83 " --> pdb=" O SER V 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN V 95 " --> pdb=" O GLY V 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG V 97 " --> pdb=" O GLN V 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG V 98 " --> pdb=" O GLU V 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA V 101 " --> pdb=" O ARG V 97 " (cutoff:3.500A) Processing helix chain 'V' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU V 113 " --> pdb=" O ASP V 109 " (cutoff:3.500A) Processing helix chain 'V' and resid 122 through 127 Processing helix chain 'V' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN V 136 " --> pdb=" O GLU V 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA V 139 " --> pdb=" O GLU V 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE V 140 " --> pdb=" O GLN V 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG V 143 " --> pdb=" O ALA V 139 " (cutoff:3.500A) Processing helix chain 'V' and resid 146 through 148 No H-bonds generated for 'chain 'V' and resid 146 through 148' Processing helix chain 'V' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE V 172 " --> pdb=" O PRO V 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG V 175 " --> pdb=" O ASP V 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN V 177 " --> pdb=" O VAL V 173 " (cutoff:3.500A) Processing helix chain 'V' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL V 192 " --> pdb=" O LYS V 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE V 193 " --> pdb=" O ALA V 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU V 195 " --> pdb=" O LYS V 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU V 196 " --> pdb=" O VAL V 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR V 199 " --> pdb=" O GLU V 195 " (cutoff:3.500A) Processing helix chain 'V' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA V 209 " --> pdb=" O GLU V 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS V 211 " --> pdb=" O GLN V 207 " (cutoff:3.500A) Processing helix chain 'V' and resid 212 through 214 No H-bonds generated for 'chain 'V' and resid 212 through 214' Processing helix chain 'V' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU V 226 " --> pdb=" O ASP V 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR V 227 " --> pdb=" O VAL V 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA V 230 " --> pdb=" O GLU V 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS V 231 " --> pdb=" O TYR V 227 " (cutoff:3.500A) Processing helix chain 'W' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS W 37 " --> pdb=" O LEU W 33 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 60 Processing helix chain 'W' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU W 69 " --> pdb=" O PRO W 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE W 70 " --> pdb=" O TYR W 66 " (cutoff:3.500A) Processing helix chain 'W' and resid 77 through 101 removed outlier: 3.515A pdb=" N LEU W 82 " --> pdb=" O PRO W 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN W 83 " --> pdb=" O SER W 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN W 95 " --> pdb=" O GLY W 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG W 97 " --> pdb=" O GLN W 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG W 98 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA W 101 " --> pdb=" O ARG W 97 " (cutoff:3.500A) Processing helix chain 'W' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU W 113 " --> pdb=" O ASP W 109 " (cutoff:3.500A) Processing helix chain 'W' and resid 122 through 127 Processing helix chain 'W' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN W 136 " --> pdb=" O GLU W 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA W 139 " --> pdb=" O GLU W 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE W 140 " --> pdb=" O GLN W 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG W 143 " --> pdb=" O ALA W 139 " (cutoff:3.500A) Processing helix chain 'W' and resid 146 through 148 No H-bonds generated for 'chain 'W' and resid 146 through 148' Processing helix chain 'W' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE W 172 " --> pdb=" O PRO W 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG W 175 " --> pdb=" O ASP W 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN W 177 " --> pdb=" O VAL W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL W 192 " --> pdb=" O LYS W 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE W 193 " --> pdb=" O ALA W 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU W 195 " --> pdb=" O LYS W 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU W 196 " --> pdb=" O VAL W 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR W 199 " --> pdb=" O GLU W 195 " (cutoff:3.500A) Processing helix chain 'W' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA W 209 " --> pdb=" O GLU W 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS W 211 " --> pdb=" O GLN W 207 " (cutoff:3.500A) Processing helix chain 'W' and resid 212 through 214 No H-bonds generated for 'chain 'W' and resid 212 through 214' Processing helix chain 'W' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU W 226 " --> pdb=" O ASP W 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR W 227 " --> pdb=" O VAL W 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA W 230 " --> pdb=" O GLU W 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS W 231 " --> pdb=" O TYR W 227 " (cutoff:3.500A) Processing helix chain 'X' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS X 37 " --> pdb=" O LEU X 33 " (cutoff:3.500A) Processing helix chain 'X' and resid 47 through 60 Processing helix chain 'X' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU X 69 " --> pdb=" O PRO X 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE X 70 " --> pdb=" O TYR X 66 " (cutoff:3.500A) Processing helix chain 'X' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU X 82 " --> pdb=" O PRO X 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN X 83 " --> pdb=" O SER X 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN X 95 " --> pdb=" O GLY X 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG X 97 " --> pdb=" O GLN X 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG X 98 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA X 101 " --> pdb=" O ARG X 97 " (cutoff:3.500A) Processing helix chain 'X' and resid 109 through 115 removed outlier: 3.636A pdb=" N LEU X 113 " --> pdb=" O ASP X 109 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 127 Processing helix chain 'X' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN X 136 " --> pdb=" O GLU X 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA X 139 " --> pdb=" O GLU X 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE X 140 " --> pdb=" O GLN X 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG X 143 " --> pdb=" O ALA X 139 " (cutoff:3.500A) Processing helix chain 'X' and resid 146 through 148 No H-bonds generated for 'chain 'X' and resid 146 through 148' Processing helix chain 'X' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE X 172 " --> pdb=" O PRO X 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG X 175 " --> pdb=" O ASP X 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN X 177 " --> pdb=" O VAL X 173 " (cutoff:3.500A) Processing helix chain 'X' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL X 192 " --> pdb=" O LYS X 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE X 193 " --> pdb=" O ALA X 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU X 195 " --> pdb=" O LYS X 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU X 196 " --> pdb=" O VAL X 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR X 199 " --> pdb=" O GLU X 195 " (cutoff:3.500A) Processing helix chain 'X' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA X 209 " --> pdb=" O GLU X 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS X 211 " --> pdb=" O GLN X 207 " (cutoff:3.500A) Processing helix chain 'X' and resid 212 through 214 No H-bonds generated for 'chain 'X' and resid 212 through 214' Processing helix chain 'X' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU X 226 " --> pdb=" O ASP X 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR X 227 " --> pdb=" O VAL X 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA X 230 " --> pdb=" O GLU X 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS X 231 " --> pdb=" O TYR X 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS Y 37 " --> pdb=" O LEU Y 33 " (cutoff:3.500A) Processing helix chain 'Y' and resid 47 through 60 Processing helix chain 'Y' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU Y 69 " --> pdb=" O PRO Y 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE Y 70 " --> pdb=" O TYR Y 66 " (cutoff:3.500A) Processing helix chain 'Y' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU Y 82 " --> pdb=" O PRO Y 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN Y 83 " --> pdb=" O SER Y 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN Y 95 " --> pdb=" O GLY Y 91 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG Y 97 " --> pdb=" O GLN Y 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG Y 98 " --> pdb=" O GLU Y 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA Y 101 " --> pdb=" O ARG Y 97 " (cutoff:3.500A) Processing helix chain 'Y' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU Y 113 " --> pdb=" O ASP Y 109 " (cutoff:3.500A) Processing helix chain 'Y' and resid 122 through 127 Processing helix chain 'Y' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN Y 136 " --> pdb=" O GLU Y 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA Y 139 " --> pdb=" O GLU Y 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE Y 140 " --> pdb=" O GLN Y 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG Y 143 " --> pdb=" O ALA Y 139 " (cutoff:3.500A) Processing helix chain 'Y' and resid 146 through 148 No H-bonds generated for 'chain 'Y' and resid 146 through 148' Processing helix chain 'Y' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE Y 172 " --> pdb=" O PRO Y 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG Y 175 " --> pdb=" O ASP Y 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN Y 177 " --> pdb=" O VAL Y 173 " (cutoff:3.500A) Processing helix chain 'Y' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL Y 192 " --> pdb=" O LYS Y 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE Y 193 " --> pdb=" O ALA Y 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU Y 195 " --> pdb=" O LYS Y 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU Y 196 " --> pdb=" O VAL Y 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR Y 199 " --> pdb=" O GLU Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA Y 209 " --> pdb=" O GLU Y 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS Y 211 " --> pdb=" O GLN Y 207 " (cutoff:3.500A) Processing helix chain 'Y' and resid 212 through 214 No H-bonds generated for 'chain 'Y' and resid 212 through 214' Processing helix chain 'Y' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU Y 226 " --> pdb=" O ASP Y 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR Y 227 " --> pdb=" O VAL Y 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Y 230 " --> pdb=" O GLU Y 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS Y 231 " --> pdb=" O TYR Y 227 " (cutoff:3.500A) Processing helix chain 'Z' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS Z 37 " --> pdb=" O LEU Z 33 " (cutoff:3.500A) Processing helix chain 'Z' and resid 47 through 60 Processing helix chain 'Z' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU Z 69 " --> pdb=" O PRO Z 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE Z 70 " --> pdb=" O TYR Z 66 " (cutoff:3.500A) Processing helix chain 'Z' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU Z 82 " --> pdb=" O PRO Z 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN Z 83 " --> pdb=" O SER Z 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN Z 95 " --> pdb=" O GLY Z 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG Z 97 " --> pdb=" O GLN Z 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG Z 98 " --> pdb=" O GLU Z 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA Z 101 " --> pdb=" O ARG Z 97 " (cutoff:3.500A) Processing helix chain 'Z' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU Z 113 " --> pdb=" O ASP Z 109 " (cutoff:3.500A) Processing helix chain 'Z' and resid 122 through 127 Processing helix chain 'Z' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN Z 136 " --> pdb=" O GLU Z 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA Z 139 " --> pdb=" O GLU Z 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE Z 140 " --> pdb=" O GLN Z 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG Z 143 " --> pdb=" O ALA Z 139 " (cutoff:3.500A) Processing helix chain 'Z' and resid 146 through 148 No H-bonds generated for 'chain 'Z' and resid 146 through 148' Processing helix chain 'Z' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE Z 172 " --> pdb=" O PRO Z 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG Z 175 " --> pdb=" O ASP Z 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN Z 177 " --> pdb=" O VAL Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL Z 192 " --> pdb=" O LYS Z 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE Z 193 " --> pdb=" O ALA Z 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU Z 195 " --> pdb=" O LYS Z 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU Z 196 " --> pdb=" O VAL Z 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR Z 199 " --> pdb=" O GLU Z 195 " (cutoff:3.500A) Processing helix chain 'Z' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA Z 209 " --> pdb=" O GLU Z 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS Z 211 " --> pdb=" O GLN Z 207 " (cutoff:3.500A) Processing helix chain 'Z' and resid 212 through 214 No H-bonds generated for 'chain 'Z' and resid 212 through 214' Processing helix chain 'Z' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU Z 226 " --> pdb=" O ASP Z 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR Z 227 " --> pdb=" O VAL Z 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA Z 230 " --> pdb=" O GLU Z 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS Z 231 " --> pdb=" O TYR Z 227 " (cutoff:3.500A) Processing helix chain '0' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 0 37 " --> pdb=" O LEU 0 33 " (cutoff:3.500A) Processing helix chain '0' and resid 47 through 60 Processing helix chain '0' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 0 69 " --> pdb=" O PRO 0 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 0 70 " --> pdb=" O TYR 0 66 " (cutoff:3.500A) Processing helix chain '0' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 0 82 " --> pdb=" O PRO 0 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 0 83 " --> pdb=" O SER 0 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 0 95 " --> pdb=" O GLY 0 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG 0 97 " --> pdb=" O GLN 0 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG 0 98 " --> pdb=" O GLU 0 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 0 101 " --> pdb=" O ARG 0 97 " (cutoff:3.500A) Processing helix chain '0' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 0 113 " --> pdb=" O ASP 0 109 " (cutoff:3.500A) Processing helix chain '0' and resid 122 through 127 Processing helix chain '0' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN 0 136 " --> pdb=" O GLU 0 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA 0 139 " --> pdb=" O GLU 0 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 0 140 " --> pdb=" O GLN 0 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 0 143 " --> pdb=" O ALA 0 139 " (cutoff:3.500A) Processing helix chain '0' and resid 146 through 148 No H-bonds generated for 'chain '0' and resid 146 through 148' Processing helix chain '0' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 0 172 " --> pdb=" O PRO 0 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG 0 175 " --> pdb=" O ASP 0 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN 0 177 " --> pdb=" O VAL 0 173 " (cutoff:3.500A) Processing helix chain '0' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 0 192 " --> pdb=" O LYS 0 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 0 193 " --> pdb=" O ALA 0 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 0 195 " --> pdb=" O LYS 0 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU 0 196 " --> pdb=" O VAL 0 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR 0 199 " --> pdb=" O GLU 0 195 " (cutoff:3.500A) Processing helix chain '0' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 0 209 " --> pdb=" O GLU 0 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 0 211 " --> pdb=" O GLN 0 207 " (cutoff:3.500A) Processing helix chain '0' and resid 212 through 214 No H-bonds generated for 'chain '0' and resid 212 through 214' Processing helix chain '0' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 0 226 " --> pdb=" O ASP 0 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 0 227 " --> pdb=" O VAL 0 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 0 230 " --> pdb=" O GLU 0 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS 0 231 " --> pdb=" O TYR 0 227 " (cutoff:3.500A) Processing helix chain '1' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS 1 37 " --> pdb=" O LEU 1 33 " (cutoff:3.500A) Processing helix chain '1' and resid 47 through 60 Processing helix chain '1' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 1 69 " --> pdb=" O PRO 1 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE 1 70 " --> pdb=" O TYR 1 66 " (cutoff:3.500A) Processing helix chain '1' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 1 82 " --> pdb=" O PRO 1 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN 1 83 " --> pdb=" O SER 1 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 1 95 " --> pdb=" O GLY 1 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 1 97 " --> pdb=" O GLN 1 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 1 98 " --> pdb=" O GLU 1 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 1 101 " --> pdb=" O ARG 1 97 " (cutoff:3.500A) Processing helix chain '1' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 1 113 " --> pdb=" O ASP 1 109 " (cutoff:3.500A) Processing helix chain '1' and resid 122 through 127 Processing helix chain '1' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 1 136 " --> pdb=" O GLU 1 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA 1 139 " --> pdb=" O GLU 1 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE 1 140 " --> pdb=" O GLN 1 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG 1 143 " --> pdb=" O ALA 1 139 " (cutoff:3.500A) Processing helix chain '1' and resid 146 through 148 No H-bonds generated for 'chain '1' and resid 146 through 148' Processing helix chain '1' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 1 172 " --> pdb=" O PRO 1 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 1 175 " --> pdb=" O ASP 1 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN 1 177 " --> pdb=" O VAL 1 173 " (cutoff:3.500A) Processing helix chain '1' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 1 192 " --> pdb=" O LYS 1 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 1 193 " --> pdb=" O ALA 1 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU 1 195 " --> pdb=" O LYS 1 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU 1 196 " --> pdb=" O VAL 1 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR 1 199 " --> pdb=" O GLU 1 195 " (cutoff:3.500A) Processing helix chain '1' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 1 209 " --> pdb=" O GLU 1 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 1 211 " --> pdb=" O GLN 1 207 " (cutoff:3.500A) Processing helix chain '1' and resid 212 through 214 No H-bonds generated for 'chain '1' and resid 212 through 214' Processing helix chain '1' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 1 226 " --> pdb=" O ASP 1 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR 1 227 " --> pdb=" O VAL 1 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 1 230 " --> pdb=" O GLU 1 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 1 231 " --> pdb=" O TYR 1 227 " (cutoff:3.500A) Processing helix chain '2' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 2 37 " --> pdb=" O LEU 2 33 " (cutoff:3.500A) Processing helix chain '2' and resid 47 through 60 Processing helix chain '2' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 2 69 " --> pdb=" O PRO 2 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 2 70 " --> pdb=" O TYR 2 66 " (cutoff:3.500A) Processing helix chain '2' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 2 82 " --> pdb=" O PRO 2 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 2 83 " --> pdb=" O SER 2 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 2 95 " --> pdb=" O GLY 2 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 2 97 " --> pdb=" O GLN 2 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 2 98 " --> pdb=" O GLU 2 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA 2 101 " --> pdb=" O ARG 2 97 " (cutoff:3.500A) Processing helix chain '2' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 2 113 " --> pdb=" O ASP 2 109 " (cutoff:3.500A) Processing helix chain '2' and resid 122 through 127 Processing helix chain '2' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 2 136 " --> pdb=" O GLU 2 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA 2 139 " --> pdb=" O GLU 2 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE 2 140 " --> pdb=" O GLN 2 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 2 143 " --> pdb=" O ALA 2 139 " (cutoff:3.500A) Processing helix chain '2' and resid 146 through 148 No H-bonds generated for 'chain '2' and resid 146 through 148' Processing helix chain '2' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 2 172 " --> pdb=" O PRO 2 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 2 175 " --> pdb=" O ASP 2 171 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN 2 177 " --> pdb=" O VAL 2 173 " (cutoff:3.500A) Processing helix chain '2' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 2 192 " --> pdb=" O LYS 2 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 2 193 " --> pdb=" O ALA 2 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU 2 195 " --> pdb=" O LYS 2 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 2 196 " --> pdb=" O VAL 2 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR 2 199 " --> pdb=" O GLU 2 195 " (cutoff:3.500A) Processing helix chain '2' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 2 209 " --> pdb=" O GLU 2 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 2 211 " --> pdb=" O GLN 2 207 " (cutoff:3.500A) Processing helix chain '2' and resid 212 through 214 No H-bonds generated for 'chain '2' and resid 212 through 214' Processing helix chain '2' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 2 226 " --> pdb=" O ASP 2 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 2 227 " --> pdb=" O VAL 2 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA 2 230 " --> pdb=" O GLU 2 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 2 231 " --> pdb=" O TYR 2 227 " (cutoff:3.500A) Processing helix chain '3' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 3 37 " --> pdb=" O LEU 3 33 " (cutoff:3.500A) Processing helix chain '3' and resid 47 through 60 Processing helix chain '3' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 3 69 " --> pdb=" O PRO 3 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 3 70 " --> pdb=" O TYR 3 66 " (cutoff:3.500A) Processing helix chain '3' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 3 82 " --> pdb=" O PRO 3 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 3 83 " --> pdb=" O SER 3 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 3 95 " --> pdb=" O GLY 3 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 3 97 " --> pdb=" O GLN 3 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG 3 98 " --> pdb=" O GLU 3 94 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA 3 101 " --> pdb=" O ARG 3 97 " (cutoff:3.500A) Processing helix chain '3' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU 3 113 " --> pdb=" O ASP 3 109 " (cutoff:3.500A) Processing helix chain '3' and resid 122 through 127 Processing helix chain '3' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 3 136 " --> pdb=" O GLU 3 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA 3 139 " --> pdb=" O GLU 3 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 3 140 " --> pdb=" O GLN 3 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG 3 143 " --> pdb=" O ALA 3 139 " (cutoff:3.500A) Processing helix chain '3' and resid 146 through 148 No H-bonds generated for 'chain '3' and resid 146 through 148' Processing helix chain '3' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 3 172 " --> pdb=" O PRO 3 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 3 175 " --> pdb=" O ASP 3 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN 3 177 " --> pdb=" O VAL 3 173 " (cutoff:3.500A) Processing helix chain '3' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 3 192 " --> pdb=" O LYS 3 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 3 193 " --> pdb=" O ALA 3 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 3 195 " --> pdb=" O LYS 3 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 3 196 " --> pdb=" O VAL 3 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR 3 199 " --> pdb=" O GLU 3 195 " (cutoff:3.500A) Processing helix chain '3' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 3 209 " --> pdb=" O GLU 3 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 3 211 " --> pdb=" O GLN 3 207 " (cutoff:3.500A) Processing helix chain '3' and resid 212 through 214 No H-bonds generated for 'chain '3' and resid 212 through 214' Processing helix chain '3' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 3 226 " --> pdb=" O ASP 3 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 3 227 " --> pdb=" O VAL 3 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 3 230 " --> pdb=" O GLU 3 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 3 231 " --> pdb=" O TYR 3 227 " (cutoff:3.500A) Processing helix chain '4' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 4 37 " --> pdb=" O LEU 4 33 " (cutoff:3.500A) Processing helix chain '4' and resid 47 through 60 Processing helix chain '4' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 4 69 " --> pdb=" O PRO 4 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE 4 70 " --> pdb=" O TYR 4 66 " (cutoff:3.500A) Processing helix chain '4' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 4 82 " --> pdb=" O PRO 4 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN 4 83 " --> pdb=" O SER 4 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN 4 95 " --> pdb=" O GLY 4 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG 4 97 " --> pdb=" O GLN 4 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 4 98 " --> pdb=" O GLU 4 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 4 101 " --> pdb=" O ARG 4 97 " (cutoff:3.500A) Processing helix chain '4' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 4 113 " --> pdb=" O ASP 4 109 " (cutoff:3.500A) Processing helix chain '4' and resid 122 through 127 Processing helix chain '4' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 4 136 " --> pdb=" O GLU 4 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA 4 139 " --> pdb=" O GLU 4 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE 4 140 " --> pdb=" O GLN 4 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 4 143 " --> pdb=" O ALA 4 139 " (cutoff:3.500A) Processing helix chain '4' and resid 146 through 148 No H-bonds generated for 'chain '4' and resid 146 through 148' Processing helix chain '4' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE 4 172 " --> pdb=" O PRO 4 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 4 175 " --> pdb=" O ASP 4 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN 4 177 " --> pdb=" O VAL 4 173 " (cutoff:3.500A) Processing helix chain '4' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 4 192 " --> pdb=" O LYS 4 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 4 193 " --> pdb=" O ALA 4 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 4 195 " --> pdb=" O LYS 4 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU 4 196 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR 4 199 " --> pdb=" O GLU 4 195 " (cutoff:3.500A) Processing helix chain '4' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 4 209 " --> pdb=" O GLU 4 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS 4 211 " --> pdb=" O GLN 4 207 " (cutoff:3.500A) Processing helix chain '4' and resid 212 through 214 No H-bonds generated for 'chain '4' and resid 212 through 214' Processing helix chain '4' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 4 226 " --> pdb=" O ASP 4 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 4 227 " --> pdb=" O VAL 4 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 4 230 " --> pdb=" O GLU 4 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 4 231 " --> pdb=" O TYR 4 227 " (cutoff:3.500A) Processing helix chain '5' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 5 37 " --> pdb=" O LEU 5 33 " (cutoff:3.500A) Processing helix chain '5' and resid 47 through 60 Processing helix chain '5' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 5 69 " --> pdb=" O PRO 5 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE 5 70 " --> pdb=" O TYR 5 66 " (cutoff:3.500A) Processing helix chain '5' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 5 82 " --> pdb=" O PRO 5 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN 5 83 " --> pdb=" O SER 5 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 5 95 " --> pdb=" O GLY 5 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 5 97 " --> pdb=" O GLN 5 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG 5 98 " --> pdb=" O GLU 5 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 5 101 " --> pdb=" O ARG 5 97 " (cutoff:3.500A) Processing helix chain '5' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 5 113 " --> pdb=" O ASP 5 109 " (cutoff:3.500A) Processing helix chain '5' and resid 122 through 127 Processing helix chain '5' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 5 136 " --> pdb=" O GLU 5 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA 5 139 " --> pdb=" O GLU 5 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE 5 140 " --> pdb=" O GLN 5 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 5 143 " --> pdb=" O ALA 5 139 " (cutoff:3.500A) Processing helix chain '5' and resid 146 through 148 No H-bonds generated for 'chain '5' and resid 146 through 148' Processing helix chain '5' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE 5 172 " --> pdb=" O PRO 5 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 5 175 " --> pdb=" O ASP 5 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN 5 177 " --> pdb=" O VAL 5 173 " (cutoff:3.500A) Processing helix chain '5' and resid 186 through 201 removed outlier: 3.796A pdb=" N VAL 5 192 " --> pdb=" O LYS 5 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 5 193 " --> pdb=" O ALA 5 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 5 195 " --> pdb=" O LYS 5 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU 5 196 " --> pdb=" O VAL 5 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR 5 199 " --> pdb=" O GLU 5 195 " (cutoff:3.500A) Processing helix chain '5' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 5 209 " --> pdb=" O GLU 5 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS 5 211 " --> pdb=" O GLN 5 207 " (cutoff:3.500A) Processing helix chain '5' and resid 212 through 214 No H-bonds generated for 'chain '5' and resid 212 through 214' Processing helix chain '5' and resid 222 through 232 removed outlier: 3.842A pdb=" N GLU 5 226 " --> pdb=" O ASP 5 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR 5 227 " --> pdb=" O VAL 5 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 5 230 " --> pdb=" O GLU 5 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 5 231 " --> pdb=" O TYR 5 227 " (cutoff:3.500A) Processing helix chain '6' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 6 37 " --> pdb=" O LEU 6 33 " (cutoff:3.500A) Processing helix chain '6' and resid 47 through 60 Processing helix chain '6' and resid 64 through 76 removed outlier: 3.727A pdb=" N GLU 6 69 " --> pdb=" O PRO 6 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 6 70 " --> pdb=" O TYR 6 66 " (cutoff:3.500A) Processing helix chain '6' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 6 82 " --> pdb=" O PRO 6 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 6 83 " --> pdb=" O SER 6 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 6 95 " --> pdb=" O GLY 6 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG 6 97 " --> pdb=" O GLN 6 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 6 98 " --> pdb=" O GLU 6 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA 6 101 " --> pdb=" O ARG 6 97 " (cutoff:3.500A) Processing helix chain '6' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 6 113 " --> pdb=" O ASP 6 109 " (cutoff:3.500A) Processing helix chain '6' and resid 122 through 127 Processing helix chain '6' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 6 136 " --> pdb=" O GLU 6 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA 6 139 " --> pdb=" O GLU 6 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 6 140 " --> pdb=" O GLN 6 136 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG 6 143 " --> pdb=" O ALA 6 139 " (cutoff:3.500A) Processing helix chain '6' and resid 146 through 148 No H-bonds generated for 'chain '6' and resid 146 through 148' Processing helix chain '6' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 6 172 " --> pdb=" O PRO 6 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 6 175 " --> pdb=" O ASP 6 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN 6 177 " --> pdb=" O VAL 6 173 " (cutoff:3.500A) Processing helix chain '6' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 6 192 " --> pdb=" O LYS 6 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 6 193 " --> pdb=" O ALA 6 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 6 195 " --> pdb=" O LYS 6 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 6 196 " --> pdb=" O VAL 6 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR 6 199 " --> pdb=" O GLU 6 195 " (cutoff:3.500A) Processing helix chain '6' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA 6 209 " --> pdb=" O GLU 6 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 6 211 " --> pdb=" O GLN 6 207 " (cutoff:3.500A) Processing helix chain '6' and resid 212 through 214 No H-bonds generated for 'chain '6' and resid 212 through 214' Processing helix chain '6' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 6 226 " --> pdb=" O ASP 6 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 6 227 " --> pdb=" O VAL 6 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA 6 230 " --> pdb=" O GLU 6 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS 6 231 " --> pdb=" O TYR 6 227 " (cutoff:3.500A) Processing helix chain '7' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 7 37 " --> pdb=" O LEU 7 33 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 60 Processing helix chain '7' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 7 69 " --> pdb=" O PRO 7 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 7 70 " --> pdb=" O TYR 7 66 " (cutoff:3.500A) Processing helix chain '7' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 7 82 " --> pdb=" O PRO 7 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 7 83 " --> pdb=" O SER 7 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 7 95 " --> pdb=" O GLY 7 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG 7 97 " --> pdb=" O GLN 7 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 7 98 " --> pdb=" O GLU 7 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 7 101 " --> pdb=" O ARG 7 97 " (cutoff:3.500A) Processing helix chain '7' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 7 113 " --> pdb=" O ASP 7 109 " (cutoff:3.500A) Processing helix chain '7' and resid 122 through 127 Processing helix chain '7' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 7 136 " --> pdb=" O GLU 7 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA 7 139 " --> pdb=" O GLU 7 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 7 140 " --> pdb=" O GLN 7 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 7 143 " --> pdb=" O ALA 7 139 " (cutoff:3.500A) Processing helix chain '7' and resid 146 through 148 No H-bonds generated for 'chain '7' and resid 146 through 148' Processing helix chain '7' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE 7 172 " --> pdb=" O PRO 7 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 7 175 " --> pdb=" O ASP 7 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN 7 177 " --> pdb=" O VAL 7 173 " (cutoff:3.500A) Processing helix chain '7' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 7 192 " --> pdb=" O LYS 7 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 7 193 " --> pdb=" O ALA 7 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 7 195 " --> pdb=" O LYS 7 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 7 196 " --> pdb=" O VAL 7 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR 7 199 " --> pdb=" O GLU 7 195 " (cutoff:3.500A) Processing helix chain '7' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 7 209 " --> pdb=" O GLU 7 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 7 211 " --> pdb=" O GLN 7 207 " (cutoff:3.500A) Processing helix chain '7' and resid 212 through 214 No H-bonds generated for 'chain '7' and resid 212 through 214' Processing helix chain '7' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 7 226 " --> pdb=" O ASP 7 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR 7 227 " --> pdb=" O VAL 7 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA 7 230 " --> pdb=" O GLU 7 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 7 231 " --> pdb=" O TYR 7 227 " (cutoff:3.500A) Processing helix chain '8' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 8 37 " --> pdb=" O LEU 8 33 " (cutoff:3.500A) Processing helix chain '8' and resid 47 through 60 Processing helix chain '8' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU 8 69 " --> pdb=" O PRO 8 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 8 70 " --> pdb=" O TYR 8 66 " (cutoff:3.500A) Processing helix chain '8' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 8 82 " --> pdb=" O PRO 8 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 8 83 " --> pdb=" O SER 8 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 8 94 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 8 95 " --> pdb=" O GLY 8 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 8 97 " --> pdb=" O GLN 8 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG 8 98 " --> pdb=" O GLU 8 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 8 101 " --> pdb=" O ARG 8 97 " (cutoff:3.500A) Processing helix chain '8' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 8 113 " --> pdb=" O ASP 8 109 " (cutoff:3.500A) Processing helix chain '8' and resid 122 through 127 Processing helix chain '8' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN 8 136 " --> pdb=" O GLU 8 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA 8 139 " --> pdb=" O GLU 8 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 8 140 " --> pdb=" O GLN 8 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 8 143 " --> pdb=" O ALA 8 139 " (cutoff:3.500A) Processing helix chain '8' and resid 146 through 148 No H-bonds generated for 'chain '8' and resid 146 through 148' Processing helix chain '8' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 8 172 " --> pdb=" O PRO 8 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 8 175 " --> pdb=" O ASP 8 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN 8 177 " --> pdb=" O VAL 8 173 " (cutoff:3.500A) Processing helix chain '8' and resid 186 through 201 removed outlier: 3.796A pdb=" N VAL 8 192 " --> pdb=" O LYS 8 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 8 193 " --> pdb=" O ALA 8 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 8 195 " --> pdb=" O LYS 8 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 8 196 " --> pdb=" O VAL 8 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR 8 199 " --> pdb=" O GLU 8 195 " (cutoff:3.500A) Processing helix chain '8' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA 8 209 " --> pdb=" O GLU 8 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 8 211 " --> pdb=" O GLN 8 207 " (cutoff:3.500A) Processing helix chain '8' and resid 212 through 214 No H-bonds generated for 'chain '8' and resid 212 through 214' Processing helix chain '8' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU 8 226 " --> pdb=" O ASP 8 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 8 227 " --> pdb=" O VAL 8 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA 8 230 " --> pdb=" O GLU 8 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS 8 231 " --> pdb=" O TYR 8 227 " (cutoff:3.500A) Processing helix chain '9' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS 9 37 " --> pdb=" O LEU 9 33 " (cutoff:3.500A) Processing helix chain '9' and resid 47 through 60 Processing helix chain '9' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU 9 69 " --> pdb=" O PRO 9 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 9 70 " --> pdb=" O TYR 9 66 " (cutoff:3.500A) Processing helix chain '9' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU 9 82 " --> pdb=" O PRO 9 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN 9 83 " --> pdb=" O SER 9 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN 9 95 " --> pdb=" O GLY 9 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG 9 97 " --> pdb=" O GLN 9 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG 9 98 " --> pdb=" O GLU 9 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA 9 101 " --> pdb=" O ARG 9 97 " (cutoff:3.500A) Processing helix chain '9' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU 9 113 " --> pdb=" O ASP 9 109 " (cutoff:3.500A) Processing helix chain '9' and resid 122 through 127 Processing helix chain '9' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN 9 136 " --> pdb=" O GLU 9 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA 9 139 " --> pdb=" O GLU 9 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE 9 140 " --> pdb=" O GLN 9 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG 9 143 " --> pdb=" O ALA 9 139 " (cutoff:3.500A) Processing helix chain '9' and resid 146 through 148 No H-bonds generated for 'chain '9' and resid 146 through 148' Processing helix chain '9' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE 9 172 " --> pdb=" O PRO 9 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG 9 175 " --> pdb=" O ASP 9 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN 9 177 " --> pdb=" O VAL 9 173 " (cutoff:3.500A) Processing helix chain '9' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL 9 192 " --> pdb=" O LYS 9 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE 9 193 " --> pdb=" O ALA 9 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU 9 195 " --> pdb=" O LYS 9 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU 9 196 " --> pdb=" O VAL 9 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR 9 199 " --> pdb=" O GLU 9 195 " (cutoff:3.500A) Processing helix chain '9' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA 9 209 " --> pdb=" O GLU 9 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 9 211 " --> pdb=" O GLN 9 207 " (cutoff:3.500A) Processing helix chain '9' and resid 212 through 214 No H-bonds generated for 'chain '9' and resid 212 through 214' Processing helix chain '9' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU 9 226 " --> pdb=" O ASP 9 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR 9 227 " --> pdb=" O VAL 9 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA 9 230 " --> pdb=" O GLU 9 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS 9 231 " --> pdb=" O TYR 9 227 " (cutoff:3.500A) Processing helix chain 'a' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) Processing helix chain 'a' and resid 47 through 60 Processing helix chain 'a' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU a 69 " --> pdb=" O PRO a 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE a 70 " --> pdb=" O TYR a 66 " (cutoff:3.500A) Processing helix chain 'a' and resid 77 through 101 removed outlier: 3.515A pdb=" N LEU a 82 " --> pdb=" O PRO a 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN a 83 " --> pdb=" O SER a 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN a 95 " --> pdb=" O GLY a 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG a 97 " --> pdb=" O GLN a 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG a 98 " --> pdb=" O GLU a 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA a 101 " --> pdb=" O ARG a 97 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU a 113 " --> pdb=" O ASP a 109 " (cutoff:3.500A) Processing helix chain 'a' and resid 122 through 127 Processing helix chain 'a' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN a 136 " --> pdb=" O GLU a 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA a 139 " --> pdb=" O GLU a 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE a 140 " --> pdb=" O GLN a 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG a 143 " --> pdb=" O ALA a 139 " (cutoff:3.500A) Processing helix chain 'a' and resid 146 through 148 No H-bonds generated for 'chain 'a' and resid 146 through 148' Processing helix chain 'a' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE a 172 " --> pdb=" O PRO a 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG a 175 " --> pdb=" O ASP a 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN a 177 " --> pdb=" O VAL a 173 " (cutoff:3.500A) Processing helix chain 'a' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL a 192 " --> pdb=" O LYS a 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE a 193 " --> pdb=" O ALA a 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU a 195 " --> pdb=" O LYS a 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU a 196 " --> pdb=" O VAL a 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR a 199 " --> pdb=" O GLU a 195 " (cutoff:3.500A) Processing helix chain 'a' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA a 209 " --> pdb=" O GLU a 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS a 211 " --> pdb=" O GLN a 207 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 214 No H-bonds generated for 'chain 'a' and resid 212 through 214' Processing helix chain 'a' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU a 226 " --> pdb=" O ASP a 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR a 227 " --> pdb=" O VAL a 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA a 230 " --> pdb=" O GLU a 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS a 231 " --> pdb=" O TYR a 227 " (cutoff:3.500A) Processing helix chain 'b' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS b 37 " --> pdb=" O LEU b 33 " (cutoff:3.500A) Processing helix chain 'b' and resid 47 through 60 Processing helix chain 'b' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU b 69 " --> pdb=" O PRO b 65 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE b 70 " --> pdb=" O TYR b 66 " (cutoff:3.500A) Processing helix chain 'b' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU b 82 " --> pdb=" O PRO b 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN b 83 " --> pdb=" O SER b 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN b 95 " --> pdb=" O GLY b 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG b 97 " --> pdb=" O GLN b 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG b 98 " --> pdb=" O GLU b 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA b 101 " --> pdb=" O ARG b 97 " (cutoff:3.500A) Processing helix chain 'b' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU b 113 " --> pdb=" O ASP b 109 " (cutoff:3.500A) Processing helix chain 'b' and resid 122 through 127 Processing helix chain 'b' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN b 136 " --> pdb=" O GLU b 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA b 139 " --> pdb=" O GLU b 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE b 140 " --> pdb=" O GLN b 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG b 143 " --> pdb=" O ALA b 139 " (cutoff:3.500A) Processing helix chain 'b' and resid 146 through 148 No H-bonds generated for 'chain 'b' and resid 146 through 148' Processing helix chain 'b' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE b 172 " --> pdb=" O PRO b 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG b 175 " --> pdb=" O ASP b 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN b 177 " --> pdb=" O VAL b 173 " (cutoff:3.500A) Processing helix chain 'b' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL b 192 " --> pdb=" O LYS b 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE b 193 " --> pdb=" O ALA b 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU b 195 " --> pdb=" O LYS b 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU b 196 " --> pdb=" O VAL b 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR b 199 " --> pdb=" O GLU b 195 " (cutoff:3.500A) Processing helix chain 'b' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA b 209 " --> pdb=" O GLU b 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS b 211 " --> pdb=" O GLN b 207 " (cutoff:3.500A) Processing helix chain 'b' and resid 212 through 214 No H-bonds generated for 'chain 'b' and resid 212 through 214' Processing helix chain 'b' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU b 226 " --> pdb=" O ASP b 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR b 227 " --> pdb=" O VAL b 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA b 230 " --> pdb=" O GLU b 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS b 231 " --> pdb=" O TYR b 227 " (cutoff:3.500A) Processing helix chain 'c' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS c 37 " --> pdb=" O LEU c 33 " (cutoff:3.500A) Processing helix chain 'c' and resid 47 through 60 Processing helix chain 'c' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU c 69 " --> pdb=" O PRO c 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE c 70 " --> pdb=" O TYR c 66 " (cutoff:3.500A) Processing helix chain 'c' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU c 82 " --> pdb=" O PRO c 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN c 83 " --> pdb=" O SER c 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN c 95 " --> pdb=" O GLY c 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG c 97 " --> pdb=" O GLN c 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG c 98 " --> pdb=" O GLU c 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA c 101 " --> pdb=" O ARG c 97 " (cutoff:3.500A) Processing helix chain 'c' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU c 113 " --> pdb=" O ASP c 109 " (cutoff:3.500A) Processing helix chain 'c' and resid 122 through 127 Processing helix chain 'c' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN c 136 " --> pdb=" O GLU c 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA c 139 " --> pdb=" O GLU c 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE c 140 " --> pdb=" O GLN c 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG c 143 " --> pdb=" O ALA c 139 " (cutoff:3.500A) Processing helix chain 'c' and resid 146 through 148 No H-bonds generated for 'chain 'c' and resid 146 through 148' Processing helix chain 'c' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE c 172 " --> pdb=" O PRO c 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG c 175 " --> pdb=" O ASP c 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN c 177 " --> pdb=" O VAL c 173 " (cutoff:3.500A) Processing helix chain 'c' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL c 192 " --> pdb=" O LYS c 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE c 193 " --> pdb=" O ALA c 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU c 195 " --> pdb=" O LYS c 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU c 196 " --> pdb=" O VAL c 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR c 199 " --> pdb=" O GLU c 195 " (cutoff:3.500A) Processing helix chain 'c' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA c 209 " --> pdb=" O GLU c 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS c 211 " --> pdb=" O GLN c 207 " (cutoff:3.500A) Processing helix chain 'c' and resid 212 through 214 No H-bonds generated for 'chain 'c' and resid 212 through 214' Processing helix chain 'c' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU c 226 " --> pdb=" O ASP c 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR c 227 " --> pdb=" O VAL c 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA c 230 " --> pdb=" O GLU c 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS c 231 " --> pdb=" O TYR c 227 " (cutoff:3.500A) Processing helix chain 'd' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS d 37 " --> pdb=" O LEU d 33 " (cutoff:3.500A) Processing helix chain 'd' and resid 47 through 60 Processing helix chain 'd' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU d 69 " --> pdb=" O PRO d 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE d 70 " --> pdb=" O TYR d 66 " (cutoff:3.500A) Processing helix chain 'd' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU d 82 " --> pdb=" O PRO d 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN d 83 " --> pdb=" O SER d 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN d 95 " --> pdb=" O GLY d 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG d 97 " --> pdb=" O GLN d 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG d 98 " --> pdb=" O GLU d 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA d 101 " --> pdb=" O ARG d 97 " (cutoff:3.500A) Processing helix chain 'd' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU d 113 " --> pdb=" O ASP d 109 " (cutoff:3.500A) Processing helix chain 'd' and resid 122 through 127 Processing helix chain 'd' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN d 136 " --> pdb=" O GLU d 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA d 139 " --> pdb=" O GLU d 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE d 140 " --> pdb=" O GLN d 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG d 143 " --> pdb=" O ALA d 139 " (cutoff:3.500A) Processing helix chain 'd' and resid 146 through 148 No H-bonds generated for 'chain 'd' and resid 146 through 148' Processing helix chain 'd' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE d 172 " --> pdb=" O PRO d 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG d 175 " --> pdb=" O ASP d 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN d 177 " --> pdb=" O VAL d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL d 192 " --> pdb=" O LYS d 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE d 193 " --> pdb=" O ALA d 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU d 195 " --> pdb=" O LYS d 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU d 196 " --> pdb=" O VAL d 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR d 199 " --> pdb=" O GLU d 195 " (cutoff:3.500A) Processing helix chain 'd' and resid 203 through 211 removed outlier: 3.811A pdb=" N ALA d 209 " --> pdb=" O GLU d 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS d 211 " --> pdb=" O GLN d 207 " (cutoff:3.500A) Processing helix chain 'd' and resid 212 through 214 No H-bonds generated for 'chain 'd' and resid 212 through 214' Processing helix chain 'd' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU d 226 " --> pdb=" O ASP d 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR d 227 " --> pdb=" O VAL d 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA d 230 " --> pdb=" O GLU d 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS d 231 " --> pdb=" O TYR d 227 " (cutoff:3.500A) Processing helix chain 'e' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS e 37 " --> pdb=" O LEU e 33 " (cutoff:3.500A) Processing helix chain 'e' and resid 47 through 60 Processing helix chain 'e' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU e 69 " --> pdb=" O PRO e 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE e 70 " --> pdb=" O TYR e 66 " (cutoff:3.500A) Processing helix chain 'e' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU e 82 " --> pdb=" O PRO e 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN e 83 " --> pdb=" O SER e 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLN e 95 " --> pdb=" O GLY e 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG e 97 " --> pdb=" O GLN e 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG e 98 " --> pdb=" O GLU e 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA e 101 " --> pdb=" O ARG e 97 " (cutoff:3.500A) Processing helix chain 'e' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU e 113 " --> pdb=" O ASP e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 122 through 127 Processing helix chain 'e' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN e 136 " --> pdb=" O GLU e 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA e 139 " --> pdb=" O GLU e 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE e 140 " --> pdb=" O GLN e 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG e 143 " --> pdb=" O ALA e 139 " (cutoff:3.500A) Processing helix chain 'e' and resid 146 through 148 No H-bonds generated for 'chain 'e' and resid 146 through 148' Processing helix chain 'e' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE e 172 " --> pdb=" O PRO e 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG e 175 " --> pdb=" O ASP e 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN e 177 " --> pdb=" O VAL e 173 " (cutoff:3.500A) Processing helix chain 'e' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL e 192 " --> pdb=" O LYS e 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE e 193 " --> pdb=" O ALA e 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU e 195 " --> pdb=" O LYS e 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU e 196 " --> pdb=" O VAL e 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR e 199 " --> pdb=" O GLU e 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA e 209 " --> pdb=" O GLU e 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS e 211 " --> pdb=" O GLN e 207 " (cutoff:3.500A) Processing helix chain 'e' and resid 212 through 214 No H-bonds generated for 'chain 'e' and resid 212 through 214' Processing helix chain 'e' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU e 226 " --> pdb=" O ASP e 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR e 227 " --> pdb=" O VAL e 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA e 230 " --> pdb=" O GLU e 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS e 231 " --> pdb=" O TYR e 227 " (cutoff:3.500A) Processing helix chain 'f' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS f 37 " --> pdb=" O LEU f 33 " (cutoff:3.500A) Processing helix chain 'f' and resid 47 through 60 Processing helix chain 'f' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU f 69 " --> pdb=" O PRO f 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE f 70 " --> pdb=" O TYR f 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU f 82 " --> pdb=" O PRO f 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN f 83 " --> pdb=" O SER f 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN f 95 " --> pdb=" O GLY f 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG f 97 " --> pdb=" O GLN f 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG f 98 " --> pdb=" O GLU f 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA f 101 " --> pdb=" O ARG f 97 " (cutoff:3.500A) Processing helix chain 'f' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU f 113 " --> pdb=" O ASP f 109 " (cutoff:3.500A) Processing helix chain 'f' and resid 122 through 127 Processing helix chain 'f' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN f 136 " --> pdb=" O GLU f 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA f 139 " --> pdb=" O GLU f 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE f 140 " --> pdb=" O GLN f 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG f 143 " --> pdb=" O ALA f 139 " (cutoff:3.500A) Processing helix chain 'f' and resid 146 through 148 No H-bonds generated for 'chain 'f' and resid 146 through 148' Processing helix chain 'f' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE f 172 " --> pdb=" O PRO f 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG f 175 " --> pdb=" O ASP f 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN f 177 " --> pdb=" O VAL f 173 " (cutoff:3.500A) Processing helix chain 'f' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL f 192 " --> pdb=" O LYS f 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE f 193 " --> pdb=" O ALA f 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU f 195 " --> pdb=" O LYS f 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU f 196 " --> pdb=" O VAL f 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR f 199 " --> pdb=" O GLU f 195 " (cutoff:3.500A) Processing helix chain 'f' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA f 209 " --> pdb=" O GLU f 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS f 211 " --> pdb=" O GLN f 207 " (cutoff:3.500A) Processing helix chain 'f' and resid 212 through 214 No H-bonds generated for 'chain 'f' and resid 212 through 214' Processing helix chain 'f' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR f 227 " --> pdb=" O VAL f 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA f 230 " --> pdb=" O GLU f 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS f 231 " --> pdb=" O TYR f 227 " (cutoff:3.500A) Processing helix chain 'g' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS g 37 " --> pdb=" O LEU g 33 " (cutoff:3.500A) Processing helix chain 'g' and resid 47 through 60 Processing helix chain 'g' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU g 69 " --> pdb=" O PRO g 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE g 70 " --> pdb=" O TYR g 66 " (cutoff:3.500A) Processing helix chain 'g' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU g 82 " --> pdb=" O PRO g 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN g 83 " --> pdb=" O SER g 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN g 95 " --> pdb=" O GLY g 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG g 97 " --> pdb=" O GLN g 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG g 98 " --> pdb=" O GLU g 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA g 101 " --> pdb=" O ARG g 97 " (cutoff:3.500A) Processing helix chain 'g' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU g 113 " --> pdb=" O ASP g 109 " (cutoff:3.500A) Processing helix chain 'g' and resid 122 through 127 Processing helix chain 'g' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN g 136 " --> pdb=" O GLU g 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA g 139 " --> pdb=" O GLU g 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE g 140 " --> pdb=" O GLN g 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG g 143 " --> pdb=" O ALA g 139 " (cutoff:3.500A) Processing helix chain 'g' and resid 146 through 148 No H-bonds generated for 'chain 'g' and resid 146 through 148' Processing helix chain 'g' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE g 172 " --> pdb=" O PRO g 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG g 175 " --> pdb=" O ASP g 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN g 177 " --> pdb=" O VAL g 173 " (cutoff:3.500A) Processing helix chain 'g' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL g 192 " --> pdb=" O LYS g 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE g 193 " --> pdb=" O ALA g 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU g 195 " --> pdb=" O LYS g 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU g 196 " --> pdb=" O VAL g 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR g 199 " --> pdb=" O GLU g 195 " (cutoff:3.500A) Processing helix chain 'g' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA g 209 " --> pdb=" O GLU g 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS g 211 " --> pdb=" O GLN g 207 " (cutoff:3.500A) Processing helix chain 'g' and resid 212 through 214 No H-bonds generated for 'chain 'g' and resid 212 through 214' Processing helix chain 'g' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU g 226 " --> pdb=" O ASP g 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR g 227 " --> pdb=" O VAL g 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA g 230 " --> pdb=" O GLU g 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS g 231 " --> pdb=" O TYR g 227 " (cutoff:3.500A) Processing helix chain 'h' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS h 37 " --> pdb=" O LEU h 33 " (cutoff:3.500A) Processing helix chain 'h' and resid 47 through 60 Processing helix chain 'h' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU h 69 " --> pdb=" O PRO h 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE h 70 " --> pdb=" O TYR h 66 " (cutoff:3.500A) Processing helix chain 'h' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU h 82 " --> pdb=" O PRO h 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN h 83 " --> pdb=" O SER h 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN h 95 " --> pdb=" O GLY h 91 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG h 97 " --> pdb=" O GLN h 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG h 98 " --> pdb=" O GLU h 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA h 101 " --> pdb=" O ARG h 97 " (cutoff:3.500A) Processing helix chain 'h' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU h 113 " --> pdb=" O ASP h 109 " (cutoff:3.500A) Processing helix chain 'h' and resid 122 through 127 Processing helix chain 'h' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN h 136 " --> pdb=" O GLU h 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA h 139 " --> pdb=" O GLU h 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE h 140 " --> pdb=" O GLN h 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG h 143 " --> pdb=" O ALA h 139 " (cutoff:3.500A) Processing helix chain 'h' and resid 146 through 148 No H-bonds generated for 'chain 'h' and resid 146 through 148' Processing helix chain 'h' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE h 172 " --> pdb=" O PRO h 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG h 175 " --> pdb=" O ASP h 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN h 177 " --> pdb=" O VAL h 173 " (cutoff:3.500A) Processing helix chain 'h' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL h 192 " --> pdb=" O LYS h 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE h 193 " --> pdb=" O ALA h 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU h 195 " --> pdb=" O LYS h 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU h 196 " --> pdb=" O VAL h 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR h 199 " --> pdb=" O GLU h 195 " (cutoff:3.500A) Processing helix chain 'h' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS h 211 " --> pdb=" O GLN h 207 " (cutoff:3.500A) Processing helix chain 'h' and resid 212 through 214 No H-bonds generated for 'chain 'h' and resid 212 through 214' Processing helix chain 'h' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU h 226 " --> pdb=" O ASP h 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR h 227 " --> pdb=" O VAL h 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA h 230 " --> pdb=" O GLU h 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS h 231 " --> pdb=" O TYR h 227 " (cutoff:3.500A) Processing helix chain 'i' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS i 37 " --> pdb=" O LEU i 33 " (cutoff:3.500A) Processing helix chain 'i' and resid 47 through 60 Processing helix chain 'i' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU i 69 " --> pdb=" O PRO i 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE i 70 " --> pdb=" O TYR i 66 " (cutoff:3.500A) Processing helix chain 'i' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU i 82 " --> pdb=" O PRO i 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN i 83 " --> pdb=" O SER i 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN i 95 " --> pdb=" O GLY i 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG i 97 " --> pdb=" O GLN i 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG i 98 " --> pdb=" O GLU i 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA i 101 " --> pdb=" O ARG i 97 " (cutoff:3.500A) Processing helix chain 'i' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU i 113 " --> pdb=" O ASP i 109 " (cutoff:3.500A) Processing helix chain 'i' and resid 122 through 127 Processing helix chain 'i' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN i 136 " --> pdb=" O GLU i 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA i 139 " --> pdb=" O GLU i 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE i 140 " --> pdb=" O GLN i 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG i 143 " --> pdb=" O ALA i 139 " (cutoff:3.500A) Processing helix chain 'i' and resid 146 through 148 No H-bonds generated for 'chain 'i' and resid 146 through 148' Processing helix chain 'i' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE i 172 " --> pdb=" O PRO i 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG i 175 " --> pdb=" O ASP i 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN i 177 " --> pdb=" O VAL i 173 " (cutoff:3.500A) Processing helix chain 'i' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL i 192 " --> pdb=" O LYS i 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE i 193 " --> pdb=" O ALA i 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU i 195 " --> pdb=" O LYS i 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU i 196 " --> pdb=" O VAL i 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR i 199 " --> pdb=" O GLU i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA i 209 " --> pdb=" O GLU i 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS i 211 " --> pdb=" O GLN i 207 " (cutoff:3.500A) Processing helix chain 'i' and resid 212 through 214 No H-bonds generated for 'chain 'i' and resid 212 through 214' Processing helix chain 'i' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU i 226 " --> pdb=" O ASP i 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR i 227 " --> pdb=" O VAL i 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA i 230 " --> pdb=" O GLU i 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS i 231 " --> pdb=" O TYR i 227 " (cutoff:3.500A) Processing helix chain 'j' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS j 37 " --> pdb=" O LEU j 33 " (cutoff:3.500A) Processing helix chain 'j' and resid 47 through 60 Processing helix chain 'j' and resid 64 through 76 removed outlier: 3.727A pdb=" N GLU j 69 " --> pdb=" O PRO j 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE j 70 " --> pdb=" O TYR j 66 " (cutoff:3.500A) Processing helix chain 'j' and resid 77 through 101 removed outlier: 3.515A pdb=" N LEU j 82 " --> pdb=" O PRO j 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN j 83 " --> pdb=" O SER j 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN j 95 " --> pdb=" O GLY j 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG j 97 " --> pdb=" O GLN j 93 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG j 98 " --> pdb=" O GLU j 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA j 101 " --> pdb=" O ARG j 97 " (cutoff:3.500A) Processing helix chain 'j' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU j 113 " --> pdb=" O ASP j 109 " (cutoff:3.500A) Processing helix chain 'j' and resid 122 through 127 Processing helix chain 'j' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN j 136 " --> pdb=" O GLU j 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA j 139 " --> pdb=" O GLU j 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE j 140 " --> pdb=" O GLN j 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG j 143 " --> pdb=" O ALA j 139 " (cutoff:3.500A) Processing helix chain 'j' and resid 146 through 148 No H-bonds generated for 'chain 'j' and resid 146 through 148' Processing helix chain 'j' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE j 172 " --> pdb=" O PRO j 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG j 175 " --> pdb=" O ASP j 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN j 177 " --> pdb=" O VAL j 173 " (cutoff:3.500A) Processing helix chain 'j' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL j 192 " --> pdb=" O LYS j 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE j 193 " --> pdb=" O ALA j 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU j 195 " --> pdb=" O LYS j 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU j 196 " --> pdb=" O VAL j 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR j 199 " --> pdb=" O GLU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA j 209 " --> pdb=" O GLU j 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS j 211 " --> pdb=" O GLN j 207 " (cutoff:3.500A) Processing helix chain 'j' and resid 212 through 214 No H-bonds generated for 'chain 'j' and resid 212 through 214' Processing helix chain 'j' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU j 226 " --> pdb=" O ASP j 222 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N TYR j 227 " --> pdb=" O VAL j 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA j 230 " --> pdb=" O GLU j 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS j 231 " --> pdb=" O TYR j 227 " (cutoff:3.500A) Processing helix chain 'k' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS k 37 " --> pdb=" O LEU k 33 " (cutoff:3.500A) Processing helix chain 'k' and resid 47 through 60 Processing helix chain 'k' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU k 69 " --> pdb=" O PRO k 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE k 70 " --> pdb=" O TYR k 66 " (cutoff:3.500A) Processing helix chain 'k' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU k 82 " --> pdb=" O PRO k 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN k 83 " --> pdb=" O SER k 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN k 95 " --> pdb=" O GLY k 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG k 97 " --> pdb=" O GLN k 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG k 98 " --> pdb=" O GLU k 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA k 101 " --> pdb=" O ARG k 97 " (cutoff:3.500A) Processing helix chain 'k' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU k 113 " --> pdb=" O ASP k 109 " (cutoff:3.500A) Processing helix chain 'k' and resid 122 through 127 Processing helix chain 'k' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN k 136 " --> pdb=" O GLU k 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA k 139 " --> pdb=" O GLU k 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE k 140 " --> pdb=" O GLN k 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG k 143 " --> pdb=" O ALA k 139 " (cutoff:3.500A) Processing helix chain 'k' and resid 146 through 148 No H-bonds generated for 'chain 'k' and resid 146 through 148' Processing helix chain 'k' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE k 172 " --> pdb=" O PRO k 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG k 175 " --> pdb=" O ASP k 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN k 177 " --> pdb=" O VAL k 173 " (cutoff:3.500A) Processing helix chain 'k' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL k 192 " --> pdb=" O LYS k 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE k 193 " --> pdb=" O ALA k 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU k 195 " --> pdb=" O LYS k 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU k 196 " --> pdb=" O VAL k 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR k 199 " --> pdb=" O GLU k 195 " (cutoff:3.500A) Processing helix chain 'k' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA k 209 " --> pdb=" O GLU k 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS k 211 " --> pdb=" O GLN k 207 " (cutoff:3.500A) Processing helix chain 'k' and resid 212 through 214 No H-bonds generated for 'chain 'k' and resid 212 through 214' Processing helix chain 'k' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU k 226 " --> pdb=" O ASP k 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR k 227 " --> pdb=" O VAL k 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA k 230 " --> pdb=" O GLU k 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS k 231 " --> pdb=" O TYR k 227 " (cutoff:3.500A) Processing helix chain 'l' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS l 37 " --> pdb=" O LEU l 33 " (cutoff:3.500A) Processing helix chain 'l' and resid 47 through 60 Processing helix chain 'l' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU l 69 " --> pdb=" O PRO l 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE l 70 " --> pdb=" O TYR l 66 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU l 82 " --> pdb=" O PRO l 78 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLN l 83 " --> pdb=" O SER l 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN l 95 " --> pdb=" O GLY l 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG l 97 " --> pdb=" O GLN l 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG l 98 " --> pdb=" O GLU l 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA l 101 " --> pdb=" O ARG l 97 " (cutoff:3.500A) Processing helix chain 'l' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU l 113 " --> pdb=" O ASP l 109 " (cutoff:3.500A) Processing helix chain 'l' and resid 122 through 127 Processing helix chain 'l' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN l 136 " --> pdb=" O GLU l 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA l 139 " --> pdb=" O GLU l 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE l 140 " --> pdb=" O GLN l 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG l 143 " --> pdb=" O ALA l 139 " (cutoff:3.500A) Processing helix chain 'l' and resid 146 through 148 No H-bonds generated for 'chain 'l' and resid 146 through 148' Processing helix chain 'l' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE l 172 " --> pdb=" O PRO l 168 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG l 175 " --> pdb=" O ASP l 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN l 177 " --> pdb=" O VAL l 173 " (cutoff:3.500A) Processing helix chain 'l' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL l 192 " --> pdb=" O LYS l 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE l 193 " --> pdb=" O ALA l 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU l 195 " --> pdb=" O LYS l 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU l 196 " --> pdb=" O VAL l 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) Processing helix chain 'l' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA l 209 " --> pdb=" O GLU l 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS l 211 " --> pdb=" O GLN l 207 " (cutoff:3.500A) Processing helix chain 'l' and resid 212 through 214 No H-bonds generated for 'chain 'l' and resid 212 through 214' Processing helix chain 'l' and resid 222 through 232 removed outlier: 3.842A pdb=" N GLU l 226 " --> pdb=" O ASP l 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR l 227 " --> pdb=" O VAL l 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA l 230 " --> pdb=" O GLU l 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS l 231 " --> pdb=" O TYR l 227 " (cutoff:3.500A) Processing helix chain 'm' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS m 37 " --> pdb=" O LEU m 33 " (cutoff:3.500A) Processing helix chain 'm' and resid 47 through 60 Processing helix chain 'm' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU m 69 " --> pdb=" O PRO m 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE m 70 " --> pdb=" O TYR m 66 " (cutoff:3.500A) Processing helix chain 'm' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU m 82 " --> pdb=" O PRO m 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN m 83 " --> pdb=" O SER m 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN m 95 " --> pdb=" O GLY m 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG m 97 " --> pdb=" O GLN m 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG m 98 " --> pdb=" O GLU m 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA m 101 " --> pdb=" O ARG m 97 " (cutoff:3.500A) Processing helix chain 'm' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU m 113 " --> pdb=" O ASP m 109 " (cutoff:3.500A) Processing helix chain 'm' and resid 122 through 127 Processing helix chain 'm' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN m 136 " --> pdb=" O GLU m 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA m 139 " --> pdb=" O GLU m 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE m 140 " --> pdb=" O GLN m 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG m 143 " --> pdb=" O ALA m 139 " (cutoff:3.500A) Processing helix chain 'm' and resid 146 through 148 No H-bonds generated for 'chain 'm' and resid 146 through 148' Processing helix chain 'm' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE m 172 " --> pdb=" O PRO m 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG m 175 " --> pdb=" O ASP m 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN m 177 " --> pdb=" O VAL m 173 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 3.796A pdb=" N VAL m 192 " --> pdb=" O LYS m 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE m 193 " --> pdb=" O ALA m 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU m 195 " --> pdb=" O LYS m 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU m 196 " --> pdb=" O VAL m 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR m 199 " --> pdb=" O GLU m 195 " (cutoff:3.500A) Processing helix chain 'm' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA m 209 " --> pdb=" O GLU m 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS m 211 " --> pdb=" O GLN m 207 " (cutoff:3.500A) Processing helix chain 'm' and resid 212 through 214 No H-bonds generated for 'chain 'm' and resid 212 through 214' Processing helix chain 'm' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU m 226 " --> pdb=" O ASP m 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR m 227 " --> pdb=" O VAL m 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA m 230 " --> pdb=" O GLU m 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS m 231 " --> pdb=" O TYR m 227 " (cutoff:3.500A) Processing helix chain 'n' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS n 37 " --> pdb=" O LEU n 33 " (cutoff:3.500A) Processing helix chain 'n' and resid 47 through 60 Processing helix chain 'n' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU n 69 " --> pdb=" O PRO n 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE n 70 " --> pdb=" O TYR n 66 " (cutoff:3.500A) Processing helix chain 'n' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU n 82 " --> pdb=" O PRO n 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN n 83 " --> pdb=" O SER n 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLN n 95 " --> pdb=" O GLY n 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG n 97 " --> pdb=" O GLN n 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG n 98 " --> pdb=" O GLU n 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA n 101 " --> pdb=" O ARG n 97 " (cutoff:3.500A) Processing helix chain 'n' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU n 113 " --> pdb=" O ASP n 109 " (cutoff:3.500A) Processing helix chain 'n' and resid 122 through 127 Processing helix chain 'n' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN n 136 " --> pdb=" O GLU n 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA n 139 " --> pdb=" O GLU n 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE n 140 " --> pdb=" O GLN n 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG n 143 " --> pdb=" O ALA n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 146 through 148 No H-bonds generated for 'chain 'n' and resid 146 through 148' Processing helix chain 'n' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE n 172 " --> pdb=" O PRO n 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG n 175 " --> pdb=" O ASP n 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN n 177 " --> pdb=" O VAL n 173 " (cutoff:3.500A) Processing helix chain 'n' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL n 192 " --> pdb=" O LYS n 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE n 193 " --> pdb=" O ALA n 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU n 195 " --> pdb=" O LYS n 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU n 196 " --> pdb=" O VAL n 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR n 199 " --> pdb=" O GLU n 195 " (cutoff:3.500A) Processing helix chain 'n' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA n 209 " --> pdb=" O GLU n 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS n 211 " --> pdb=" O GLN n 207 " (cutoff:3.500A) Processing helix chain 'n' and resid 212 through 214 No H-bonds generated for 'chain 'n' and resid 212 through 214' Processing helix chain 'n' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU n 226 " --> pdb=" O ASP n 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR n 227 " --> pdb=" O VAL n 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA n 230 " --> pdb=" O GLU n 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS n 231 " --> pdb=" O TYR n 227 " (cutoff:3.500A) Processing helix chain 'o' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS o 37 " --> pdb=" O LEU o 33 " (cutoff:3.500A) Processing helix chain 'o' and resid 47 through 60 Processing helix chain 'o' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU o 69 " --> pdb=" O PRO o 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE o 70 " --> pdb=" O TYR o 66 " (cutoff:3.500A) Processing helix chain 'o' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU o 82 " --> pdb=" O PRO o 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN o 83 " --> pdb=" O SER o 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN o 95 " --> pdb=" O GLY o 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG o 97 " --> pdb=" O GLN o 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG o 98 " --> pdb=" O GLU o 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA o 101 " --> pdb=" O ARG o 97 " (cutoff:3.500A) Processing helix chain 'o' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU o 113 " --> pdb=" O ASP o 109 " (cutoff:3.500A) Processing helix chain 'o' and resid 122 through 127 Processing helix chain 'o' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN o 136 " --> pdb=" O GLU o 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA o 139 " --> pdb=" O GLU o 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE o 140 " --> pdb=" O GLN o 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG o 143 " --> pdb=" O ALA o 139 " (cutoff:3.500A) Processing helix chain 'o' and resid 146 through 148 No H-bonds generated for 'chain 'o' and resid 146 through 148' Processing helix chain 'o' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE o 172 " --> pdb=" O PRO o 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG o 175 " --> pdb=" O ASP o 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN o 177 " --> pdb=" O VAL o 173 " (cutoff:3.500A) Processing helix chain 'o' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL o 192 " --> pdb=" O LYS o 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE o 193 " --> pdb=" O ALA o 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU o 195 " --> pdb=" O LYS o 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU o 196 " --> pdb=" O VAL o 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR o 199 " --> pdb=" O GLU o 195 " (cutoff:3.500A) Processing helix chain 'o' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA o 209 " --> pdb=" O GLU o 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS o 211 " --> pdb=" O GLN o 207 " (cutoff:3.500A) Processing helix chain 'o' and resid 212 through 214 No H-bonds generated for 'chain 'o' and resid 212 through 214' Processing helix chain 'o' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU o 226 " --> pdb=" O ASP o 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR o 227 " --> pdb=" O VAL o 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA o 230 " --> pdb=" O GLU o 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS o 231 " --> pdb=" O TYR o 227 " (cutoff:3.500A) Processing helix chain 'p' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS p 37 " --> pdb=" O LEU p 33 " (cutoff:3.500A) Processing helix chain 'p' and resid 47 through 60 Processing helix chain 'p' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU p 69 " --> pdb=" O PRO p 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE p 70 " --> pdb=" O TYR p 66 " (cutoff:3.500A) Processing helix chain 'p' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU p 82 " --> pdb=" O PRO p 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN p 83 " --> pdb=" O SER p 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN p 95 " --> pdb=" O GLY p 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG p 97 " --> pdb=" O GLN p 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG p 98 " --> pdb=" O GLU p 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA p 101 " --> pdb=" O ARG p 97 " (cutoff:3.500A) Processing helix chain 'p' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU p 113 " --> pdb=" O ASP p 109 " (cutoff:3.500A) Processing helix chain 'p' and resid 122 through 127 Processing helix chain 'p' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN p 136 " --> pdb=" O GLU p 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA p 139 " --> pdb=" O GLU p 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE p 140 " --> pdb=" O GLN p 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG p 143 " --> pdb=" O ALA p 139 " (cutoff:3.500A) Processing helix chain 'p' and resid 146 through 148 No H-bonds generated for 'chain 'p' and resid 146 through 148' Processing helix chain 'p' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE p 172 " --> pdb=" O PRO p 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG p 175 " --> pdb=" O ASP p 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN p 177 " --> pdb=" O VAL p 173 " (cutoff:3.500A) Processing helix chain 'p' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL p 192 " --> pdb=" O LYS p 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE p 193 " --> pdb=" O ALA p 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU p 195 " --> pdb=" O LYS p 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU p 196 " --> pdb=" O VAL p 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR p 199 " --> pdb=" O GLU p 195 " (cutoff:3.500A) Processing helix chain 'p' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA p 209 " --> pdb=" O GLU p 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS p 211 " --> pdb=" O GLN p 207 " (cutoff:3.500A) Processing helix chain 'p' and resid 212 through 214 No H-bonds generated for 'chain 'p' and resid 212 through 214' Processing helix chain 'p' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU p 226 " --> pdb=" O ASP p 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR p 227 " --> pdb=" O VAL p 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA p 230 " --> pdb=" O GLU p 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS p 231 " --> pdb=" O TYR p 227 " (cutoff:3.500A) Processing helix chain 'q' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS q 37 " --> pdb=" O LEU q 33 " (cutoff:3.500A) Processing helix chain 'q' and resid 47 through 60 Processing helix chain 'q' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU q 69 " --> pdb=" O PRO q 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE q 70 " --> pdb=" O TYR q 66 " (cutoff:3.500A) Processing helix chain 'q' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU q 82 " --> pdb=" O PRO q 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN q 83 " --> pdb=" O SER q 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN q 95 " --> pdb=" O GLY q 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG q 97 " --> pdb=" O GLN q 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG q 98 " --> pdb=" O GLU q 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA q 101 " --> pdb=" O ARG q 97 " (cutoff:3.500A) Processing helix chain 'q' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU q 113 " --> pdb=" O ASP q 109 " (cutoff:3.500A) Processing helix chain 'q' and resid 122 through 127 Processing helix chain 'q' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN q 136 " --> pdb=" O GLU q 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA q 139 " --> pdb=" O GLU q 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE q 140 " --> pdb=" O GLN q 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG q 143 " --> pdb=" O ALA q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 146 through 148 No H-bonds generated for 'chain 'q' and resid 146 through 148' Processing helix chain 'q' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE q 172 " --> pdb=" O PRO q 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG q 175 " --> pdb=" O ASP q 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN q 177 " --> pdb=" O VAL q 173 " (cutoff:3.500A) Processing helix chain 'q' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL q 192 " --> pdb=" O LYS q 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE q 193 " --> pdb=" O ALA q 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU q 195 " --> pdb=" O LYS q 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU q 196 " --> pdb=" O VAL q 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR q 199 " --> pdb=" O GLU q 195 " (cutoff:3.500A) Processing helix chain 'q' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA q 209 " --> pdb=" O GLU q 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS q 211 " --> pdb=" O GLN q 207 " (cutoff:3.500A) Processing helix chain 'q' and resid 212 through 214 No H-bonds generated for 'chain 'q' and resid 212 through 214' Processing helix chain 'q' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU q 226 " --> pdb=" O ASP q 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR q 227 " --> pdb=" O VAL q 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA q 230 " --> pdb=" O GLU q 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS q 231 " --> pdb=" O TYR q 227 " (cutoff:3.500A) Processing helix chain 'r' and resid 29 through 43 removed outlier: 3.534A pdb=" N LYS r 37 " --> pdb=" O LEU r 33 " (cutoff:3.500A) Processing helix chain 'r' and resid 47 through 60 Processing helix chain 'r' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU r 69 " --> pdb=" O PRO r 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE r 70 " --> pdb=" O TYR r 66 " (cutoff:3.500A) Processing helix chain 'r' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU r 82 " --> pdb=" O PRO r 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN r 83 " --> pdb=" O SER r 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN r 95 " --> pdb=" O GLY r 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG r 97 " --> pdb=" O GLN r 93 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ARG r 98 " --> pdb=" O GLU r 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA r 101 " --> pdb=" O ARG r 97 " (cutoff:3.500A) Processing helix chain 'r' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU r 113 " --> pdb=" O ASP r 109 " (cutoff:3.500A) Processing helix chain 'r' and resid 122 through 127 Processing helix chain 'r' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN r 136 " --> pdb=" O GLU r 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA r 139 " --> pdb=" O GLU r 135 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE r 140 " --> pdb=" O GLN r 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG r 143 " --> pdb=" O ALA r 139 " (cutoff:3.500A) Processing helix chain 'r' and resid 146 through 148 No H-bonds generated for 'chain 'r' and resid 146 through 148' Processing helix chain 'r' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE r 172 " --> pdb=" O PRO r 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG r 175 " --> pdb=" O ASP r 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN r 177 " --> pdb=" O VAL r 173 " (cutoff:3.500A) Processing helix chain 'r' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL r 192 " --> pdb=" O LYS r 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE r 193 " --> pdb=" O ALA r 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU r 195 " --> pdb=" O LYS r 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU r 196 " --> pdb=" O VAL r 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR r 199 " --> pdb=" O GLU r 195 " (cutoff:3.500A) Processing helix chain 'r' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA r 209 " --> pdb=" O GLU r 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS r 211 " --> pdb=" O GLN r 207 " (cutoff:3.500A) Processing helix chain 'r' and resid 212 through 214 No H-bonds generated for 'chain 'r' and resid 212 through 214' Processing helix chain 'r' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU r 226 " --> pdb=" O ASP r 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR r 227 " --> pdb=" O VAL r 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA r 230 " --> pdb=" O GLU r 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS r 231 " --> pdb=" O TYR r 227 " (cutoff:3.500A) Processing helix chain 's' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS s 37 " --> pdb=" O LEU s 33 " (cutoff:3.500A) Processing helix chain 's' and resid 47 through 60 Processing helix chain 's' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU s 69 " --> pdb=" O PRO s 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE s 70 " --> pdb=" O TYR s 66 " (cutoff:3.500A) Processing helix chain 's' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU s 82 " --> pdb=" O PRO s 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN s 83 " --> pdb=" O SER s 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN s 95 " --> pdb=" O GLY s 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG s 97 " --> pdb=" O GLN s 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG s 98 " --> pdb=" O GLU s 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA s 101 " --> pdb=" O ARG s 97 " (cutoff:3.500A) Processing helix chain 's' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU s 113 " --> pdb=" O ASP s 109 " (cutoff:3.500A) Processing helix chain 's' and resid 122 through 127 Processing helix chain 's' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN s 136 " --> pdb=" O GLU s 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA s 139 " --> pdb=" O GLU s 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE s 140 " --> pdb=" O GLN s 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG s 143 " --> pdb=" O ALA s 139 " (cutoff:3.500A) Processing helix chain 's' and resid 146 through 148 No H-bonds generated for 'chain 's' and resid 146 through 148' Processing helix chain 's' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE s 172 " --> pdb=" O PRO s 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG s 175 " --> pdb=" O ASP s 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN s 177 " --> pdb=" O VAL s 173 " (cutoff:3.500A) Processing helix chain 's' and resid 186 through 201 removed outlier: 3.796A pdb=" N VAL s 192 " --> pdb=" O LYS s 188 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE s 193 " --> pdb=" O ALA s 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU s 195 " --> pdb=" O LYS s 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU s 196 " --> pdb=" O VAL s 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR s 199 " --> pdb=" O GLU s 195 " (cutoff:3.500A) Processing helix chain 's' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA s 209 " --> pdb=" O GLU s 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS s 211 " --> pdb=" O GLN s 207 " (cutoff:3.500A) Processing helix chain 's' and resid 212 through 214 No H-bonds generated for 'chain 's' and resid 212 through 214' Processing helix chain 's' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU s 226 " --> pdb=" O ASP s 222 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR s 227 " --> pdb=" O VAL s 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA s 230 " --> pdb=" O GLU s 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS s 231 " --> pdb=" O TYR s 227 " (cutoff:3.500A) Processing helix chain 't' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS t 37 " --> pdb=" O LEU t 33 " (cutoff:3.500A) Processing helix chain 't' and resid 47 through 60 Processing helix chain 't' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU t 69 " --> pdb=" O PRO t 65 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE t 70 " --> pdb=" O TYR t 66 " (cutoff:3.500A) Processing helix chain 't' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU t 82 " --> pdb=" O PRO t 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN t 83 " --> pdb=" O SER t 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN t 95 " --> pdb=" O GLY t 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG t 97 " --> pdb=" O GLN t 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG t 98 " --> pdb=" O GLU t 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA t 101 " --> pdb=" O ARG t 97 " (cutoff:3.500A) Processing helix chain 't' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU t 113 " --> pdb=" O ASP t 109 " (cutoff:3.500A) Processing helix chain 't' and resid 122 through 127 Processing helix chain 't' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN t 136 " --> pdb=" O GLU t 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA t 139 " --> pdb=" O GLU t 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE t 140 " --> pdb=" O GLN t 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG t 143 " --> pdb=" O ALA t 139 " (cutoff:3.500A) Processing helix chain 't' and resid 146 through 148 No H-bonds generated for 'chain 't' and resid 146 through 148' Processing helix chain 't' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE t 172 " --> pdb=" O PRO t 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG t 175 " --> pdb=" O ASP t 171 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLN t 177 " --> pdb=" O VAL t 173 " (cutoff:3.500A) Processing helix chain 't' and resid 186 through 201 removed outlier: 3.798A pdb=" N VAL t 192 " --> pdb=" O LYS t 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE t 193 " --> pdb=" O ALA t 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU t 195 " --> pdb=" O LYS t 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU t 196 " --> pdb=" O VAL t 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR t 199 " --> pdb=" O GLU t 195 " (cutoff:3.500A) Processing helix chain 't' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA t 209 " --> pdb=" O GLU t 205 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS t 211 " --> pdb=" O GLN t 207 " (cutoff:3.500A) Processing helix chain 't' and resid 212 through 214 No H-bonds generated for 'chain 't' and resid 212 through 214' Processing helix chain 't' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU t 226 " --> pdb=" O ASP t 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR t 227 " --> pdb=" O VAL t 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA t 230 " --> pdb=" O GLU t 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS t 231 " --> pdb=" O TYR t 227 " (cutoff:3.500A) Processing helix chain 'u' and resid 29 through 43 removed outlier: 3.536A pdb=" N LYS u 37 " --> pdb=" O LEU u 33 " (cutoff:3.500A) Processing helix chain 'u' and resid 47 through 60 Processing helix chain 'u' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU u 69 " --> pdb=" O PRO u 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE u 70 " --> pdb=" O TYR u 66 " (cutoff:3.500A) Processing helix chain 'u' and resid 77 through 101 removed outlier: 3.517A pdb=" N LEU u 82 " --> pdb=" O PRO u 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN u 83 " --> pdb=" O SER u 79 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN u 95 " --> pdb=" O GLY u 91 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG u 97 " --> pdb=" O GLN u 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG u 98 " --> pdb=" O GLU u 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA u 101 " --> pdb=" O ARG u 97 " (cutoff:3.500A) Processing helix chain 'u' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU u 113 " --> pdb=" O ASP u 109 " (cutoff:3.500A) Processing helix chain 'u' and resid 122 through 127 Processing helix chain 'u' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN u 136 " --> pdb=" O GLU u 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA u 139 " --> pdb=" O GLU u 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE u 140 " --> pdb=" O GLN u 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG u 143 " --> pdb=" O ALA u 139 " (cutoff:3.500A) Processing helix chain 'u' and resid 146 through 148 No H-bonds generated for 'chain 'u' and resid 146 through 148' Processing helix chain 'u' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE u 172 " --> pdb=" O PRO u 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG u 175 " --> pdb=" O ASP u 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN u 177 " --> pdb=" O VAL u 173 " (cutoff:3.500A) Processing helix chain 'u' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL u 192 " --> pdb=" O LYS u 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE u 193 " --> pdb=" O ALA u 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU u 195 " --> pdb=" O LYS u 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU u 196 " --> pdb=" O VAL u 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR u 199 " --> pdb=" O GLU u 195 " (cutoff:3.500A) Processing helix chain 'u' and resid 203 through 211 removed outlier: 3.813A pdb=" N ALA u 209 " --> pdb=" O GLU u 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS u 211 " --> pdb=" O GLN u 207 " (cutoff:3.500A) Processing helix chain 'u' and resid 212 through 214 No H-bonds generated for 'chain 'u' and resid 212 through 214' Processing helix chain 'u' and resid 222 through 232 removed outlier: 3.844A pdb=" N GLU u 226 " --> pdb=" O ASP u 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR u 227 " --> pdb=" O VAL u 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA u 230 " --> pdb=" O GLU u 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS u 231 " --> pdb=" O TYR u 227 " (cutoff:3.500A) Processing helix chain 'v' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS v 37 " --> pdb=" O LEU v 33 " (cutoff:3.500A) Processing helix chain 'v' and resid 47 through 60 Processing helix chain 'v' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU v 69 " --> pdb=" O PRO v 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE v 70 " --> pdb=" O TYR v 66 " (cutoff:3.500A) Processing helix chain 'v' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU v 82 " --> pdb=" O PRO v 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN v 83 " --> pdb=" O SER v 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN v 95 " --> pdb=" O GLY v 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG v 97 " --> pdb=" O GLN v 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG v 98 " --> pdb=" O GLU v 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA v 101 " --> pdb=" O ARG v 97 " (cutoff:3.500A) Processing helix chain 'v' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU v 113 " --> pdb=" O ASP v 109 " (cutoff:3.500A) Processing helix chain 'v' and resid 122 through 127 Processing helix chain 'v' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN v 136 " --> pdb=" O GLU v 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA v 139 " --> pdb=" O GLU v 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE v 140 " --> pdb=" O GLN v 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG v 143 " --> pdb=" O ALA v 139 " (cutoff:3.500A) Processing helix chain 'v' and resid 146 through 148 No H-bonds generated for 'chain 'v' and resid 146 through 148' Processing helix chain 'v' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE v 172 " --> pdb=" O PRO v 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG v 175 " --> pdb=" O ASP v 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN v 177 " --> pdb=" O VAL v 173 " (cutoff:3.500A) Processing helix chain 'v' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL v 192 " --> pdb=" O LYS v 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE v 193 " --> pdb=" O ALA v 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU v 195 " --> pdb=" O LYS v 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU v 196 " --> pdb=" O VAL v 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR v 199 " --> pdb=" O GLU v 195 " (cutoff:3.500A) Processing helix chain 'v' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA v 209 " --> pdb=" O GLU v 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS v 211 " --> pdb=" O GLN v 207 " (cutoff:3.500A) Processing helix chain 'v' and resid 212 through 214 No H-bonds generated for 'chain 'v' and resid 212 through 214' Processing helix chain 'v' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU v 226 " --> pdb=" O ASP v 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR v 227 " --> pdb=" O VAL v 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA v 230 " --> pdb=" O GLU v 226 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS v 231 " --> pdb=" O TYR v 227 " (cutoff:3.500A) Processing helix chain 'w' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS w 37 " --> pdb=" O LEU w 33 " (cutoff:3.500A) Processing helix chain 'w' and resid 47 through 60 Processing helix chain 'w' and resid 64 through 76 removed outlier: 3.726A pdb=" N GLU w 69 " --> pdb=" O PRO w 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE w 70 " --> pdb=" O TYR w 66 " (cutoff:3.500A) Processing helix chain 'w' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU w 82 " --> pdb=" O PRO w 78 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN w 83 " --> pdb=" O SER w 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN w 95 " --> pdb=" O GLY w 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG w 97 " --> pdb=" O GLN w 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG w 98 " --> pdb=" O GLU w 94 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA w 101 " --> pdb=" O ARG w 97 " (cutoff:3.500A) Processing helix chain 'w' and resid 109 through 115 removed outlier: 3.634A pdb=" N LEU w 113 " --> pdb=" O ASP w 109 " (cutoff:3.500A) Processing helix chain 'w' and resid 122 through 127 Processing helix chain 'w' and resid 130 through 145 removed outlier: 3.524A pdb=" N GLN w 136 " --> pdb=" O GLU w 132 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA w 139 " --> pdb=" O GLU w 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE w 140 " --> pdb=" O GLN w 136 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ARG w 143 " --> pdb=" O ALA w 139 " (cutoff:3.500A) Processing helix chain 'w' and resid 146 through 148 No H-bonds generated for 'chain 'w' and resid 146 through 148' Processing helix chain 'w' and resid 168 through 184 removed outlier: 3.602A pdb=" N PHE w 172 " --> pdb=" O PRO w 168 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ARG w 175 " --> pdb=" O ASP w 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN w 177 " --> pdb=" O VAL w 173 " (cutoff:3.500A) Processing helix chain 'w' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL w 192 " --> pdb=" O LYS w 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE w 193 " --> pdb=" O ALA w 189 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU w 195 " --> pdb=" O LYS w 191 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N LEU w 196 " --> pdb=" O VAL w 192 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N TYR w 199 " --> pdb=" O GLU w 195 " (cutoff:3.500A) Processing helix chain 'w' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA w 209 " --> pdb=" O GLU w 205 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS w 211 " --> pdb=" O GLN w 207 " (cutoff:3.500A) Processing helix chain 'w' and resid 212 through 214 No H-bonds generated for 'chain 'w' and resid 212 through 214' Processing helix chain 'w' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU w 226 " --> pdb=" O ASP w 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR w 227 " --> pdb=" O VAL w 223 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA w 230 " --> pdb=" O GLU w 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS w 231 " --> pdb=" O TYR w 227 " (cutoff:3.500A) Processing helix chain 'x' and resid 29 through 43 removed outlier: 3.535A pdb=" N LYS x 37 " --> pdb=" O LEU x 33 " (cutoff:3.500A) Processing helix chain 'x' and resid 47 through 60 Processing helix chain 'x' and resid 64 through 76 removed outlier: 3.725A pdb=" N GLU x 69 " --> pdb=" O PRO x 65 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE x 70 " --> pdb=" O TYR x 66 " (cutoff:3.500A) Processing helix chain 'x' and resid 77 through 101 removed outlier: 3.516A pdb=" N LEU x 82 " --> pdb=" O PRO x 78 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN x 83 " --> pdb=" O SER x 79 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN x 95 " --> pdb=" O GLY x 91 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG x 97 " --> pdb=" O GLN x 93 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ARG x 98 " --> pdb=" O GLU x 94 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA x 101 " --> pdb=" O ARG x 97 " (cutoff:3.500A) Processing helix chain 'x' and resid 109 through 115 removed outlier: 3.635A pdb=" N LEU x 113 " --> pdb=" O ASP x 109 " (cutoff:3.500A) Processing helix chain 'x' and resid 122 through 127 Processing helix chain 'x' and resid 130 through 145 removed outlier: 3.525A pdb=" N GLN x 136 " --> pdb=" O GLU x 132 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA x 139 " --> pdb=" O GLU x 135 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ILE x 140 " --> pdb=" O GLN x 136 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG x 143 " --> pdb=" O ALA x 139 " (cutoff:3.500A) Processing helix chain 'x' and resid 146 through 148 No H-bonds generated for 'chain 'x' and resid 146 through 148' Processing helix chain 'x' and resid 168 through 184 removed outlier: 3.601A pdb=" N PHE x 172 " --> pdb=" O PRO x 168 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ARG x 175 " --> pdb=" O ASP x 171 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N GLN x 177 " --> pdb=" O VAL x 173 " (cutoff:3.500A) Processing helix chain 'x' and resid 186 through 201 removed outlier: 3.797A pdb=" N VAL x 192 " --> pdb=" O LYS x 188 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE x 193 " --> pdb=" O ALA x 189 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N GLU x 195 " --> pdb=" O LYS x 191 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU x 196 " --> pdb=" O VAL x 192 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR x 199 " --> pdb=" O GLU x 195 " (cutoff:3.500A) Processing helix chain 'x' and resid 203 through 211 removed outlier: 3.812A pdb=" N ALA x 209 " --> pdb=" O GLU x 205 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS x 211 " --> pdb=" O GLN x 207 " (cutoff:3.500A) Processing helix chain 'x' and resid 212 through 214 No H-bonds generated for 'chain 'x' and resid 212 through 214' Processing helix chain 'x' and resid 222 through 232 removed outlier: 3.843A pdb=" N GLU x 226 " --> pdb=" O ASP x 222 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N TYR x 227 " --> pdb=" O VAL x 223 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA x 230 " --> pdb=" O GLU x 226 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS x 231 " --> pdb=" O TYR x 227 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 2 through 4 Processing sheet with id= 2, first strand: chain 'B' and resid 2 through 4 Processing sheet with id= 3, first strand: chain 'C' and resid 2 through 4 Processing sheet with id= 4, first strand: chain 'D' and resid 2 through 4 Processing sheet with id= 5, first strand: chain 'E' and resid 2 through 4 Processing sheet with id= 6, first strand: chain 'F' and resid 2 through 4 Processing sheet with id= 7, first strand: chain 'G' and resid 2 through 4 Processing sheet with id= 8, first strand: chain 'H' and resid 2 through 4 Processing sheet with id= 9, first strand: chain 'I' and resid 2 through 4 Processing sheet with id= 10, first strand: chain 'J' and resid 2 through 4 Processing sheet with id= 11, first strand: chain 'K' and resid 2 through 4 Processing sheet with id= 12, first strand: chain 'L' and resid 2 through 4 Processing sheet with id= 13, first strand: chain 'M' and resid 2 through 4 Processing sheet with id= 14, first strand: chain 'N' and resid 2 through 4 Processing sheet with id= 15, first strand: chain 'O' and resid 2 through 4 Processing sheet with id= 16, first strand: chain 'P' and resid 2 through 4 Processing sheet with id= 17, first strand: chain 'Q' and resid 2 through 4 Processing sheet with id= 18, first strand: chain 'R' and resid 2 through 4 Processing sheet with id= 19, first strand: chain 'S' and resid 2 through 4 Processing sheet with id= 20, first strand: chain 'T' and resid 2 through 4 Processing sheet with id= 21, first strand: chain 'U' and resid 2 through 4 Processing sheet with id= 22, first strand: chain 'V' and resid 2 through 4 Processing sheet with id= 23, first strand: chain 'W' and resid 2 through 4 Processing sheet with id= 24, first strand: chain 'X' and resid 2 through 4 Processing sheet with id= 25, first strand: chain 'Y' and resid 2 through 4 Processing sheet with id= 26, first strand: chain 'Z' and resid 2 through 4 Processing sheet with id= 27, first strand: chain '0' and resid 2 through 4 Processing sheet with id= 28, first strand: chain '1' and resid 2 through 4 Processing sheet with id= 29, first strand: chain '2' and resid 2 through 4 Processing sheet with id= 30, first strand: chain '3' and resid 2 through 4 Processing sheet with id= 31, first strand: chain '4' and resid 2 through 4 Processing sheet with id= 32, first strand: chain '5' and resid 2 through 4 Processing sheet with id= 33, first strand: chain '6' and resid 2 through 4 Processing sheet with id= 34, first strand: chain '7' and resid 2 through 4 Processing sheet with id= 35, first strand: chain '8' and resid 2 through 4 Processing sheet with id= 36, first strand: chain '9' and resid 2 through 4 Processing sheet with id= 37, first strand: chain 'a' and resid 2 through 4 Processing sheet with id= 38, first strand: chain 'b' and resid 2 through 4 Processing sheet with id= 39, first strand: chain 'c' and resid 2 through 4 Processing sheet with id= 40, first strand: chain 'd' and resid 2 through 4 Processing sheet with id= 41, first strand: chain 'e' and resid 2 through 4 Processing sheet with id= 42, first strand: chain 'f' and resid 2 through 4 Processing sheet with id= 43, first strand: chain 'g' and resid 2 through 4 Processing sheet with id= 44, first strand: chain 'h' and resid 2 through 4 Processing sheet with id= 45, first strand: chain 'i' and resid 2 through 4 Processing sheet with id= 46, first strand: chain 'j' and resid 2 through 4 Processing sheet with id= 47, first strand: chain 'k' and resid 2 through 4 Processing sheet with id= 48, first strand: chain 'l' and resid 2 through 4 Processing sheet with id= 49, first strand: chain 'm' and resid 2 through 4 Processing sheet with id= 50, first strand: chain 'n' and resid 2 through 4 Processing sheet with id= 51, first strand: chain 'o' and resid 2 through 4 Processing sheet with id= 52, first strand: chain 'p' and resid 2 through 4 Processing sheet with id= 53, first strand: chain 'q' and resid 2 through 4 Processing sheet with id= 54, first strand: chain 'r' and resid 2 through 4 Processing sheet with id= 55, first strand: chain 's' and resid 2 through 4 Processing sheet with id= 56, first strand: chain 't' and resid 2 through 4 Processing sheet with id= 57, first strand: chain 'u' and resid 2 through 4 Processing sheet with id= 58, first strand: chain 'v' and resid 2 through 4 Processing sheet with id= 59, first strand: chain 'w' and resid 2 through 4 Processing sheet with id= 60, first strand: chain 'x' and resid 2 through 4 4680 hydrogen bonds defined for protein. 14040 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: 49.14 Time building geometry restraints manager: 33.39 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 18815 1.31 - 1.44: 26129 1.44 - 1.56: 60414 1.56 - 1.68: 62 1.68 - 1.80: 840 Bond restraints: 106260 Sorted by residual: bond pdb=" C ARG 1 138 " pdb=" O ARG 1 138 " ideal model delta sigma weight residual 1.237 1.190 0.046 1.17e-02 7.31e+03 1.58e+01 bond pdb=" C ARG X 138 " pdb=" O ARG X 138 " ideal model delta sigma weight residual 1.237 1.190 0.046 1.17e-02 7.31e+03 1.58e+01 bond pdb=" C ARG N 138 " pdb=" O ARG N 138 " ideal model delta sigma weight residual 1.237 1.190 0.046 1.17e-02 7.31e+03 1.58e+01 bond pdb=" C ARG m 138 " pdb=" O ARG m 138 " ideal model delta sigma weight residual 1.237 1.190 0.046 1.17e-02 7.31e+03 1.57e+01 bond pdb=" C ARG k 138 " pdb=" O ARG k 138 " ideal model delta sigma weight residual 1.237 1.190 0.046 1.17e-02 7.31e+03 1.57e+01 ... (remaining 106255 not shown) Histogram of bond angle deviations from ideal: 99.57 - 106.50: 4200 106.50 - 113.42: 54795 113.42 - 120.35: 42782 120.35 - 127.27: 40256 127.27 - 134.20: 1727 Bond angle restraints: 143760 Sorted by residual: angle pdb=" N SER o 153 " pdb=" CA SER o 153 " pdb=" C SER o 153 " ideal model delta sigma weight residual 110.52 121.86 -11.34 1.48e+00 4.57e-01 5.87e+01 angle pdb=" N SER c 153 " pdb=" CA SER c 153 " pdb=" C SER c 153 " ideal model delta sigma weight residual 110.52 121.86 -11.34 1.48e+00 4.57e-01 5.87e+01 angle pdb=" N SER n 153 " pdb=" CA SER n 153 " pdb=" C SER n 153 " ideal model delta sigma weight residual 110.52 121.86 -11.34 1.48e+00 4.57e-01 5.87e+01 angle pdb=" N SER v 153 " pdb=" CA SER v 153 " pdb=" C SER v 153 " ideal model delta sigma weight residual 110.52 121.86 -11.34 1.48e+00 4.57e-01 5.87e+01 angle pdb=" N SER T 153 " pdb=" CA SER T 153 " pdb=" C SER T 153 " ideal model delta sigma weight residual 110.52 121.85 -11.33 1.48e+00 4.57e-01 5.86e+01 ... (remaining 143755 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.03: 55233 12.03 - 24.07: 7100 24.07 - 36.10: 2107 36.10 - 48.13: 646 48.13 - 60.17: 314 Dihedral angle restraints: 65400 sinusoidal: 26700 harmonic: 38700 Sorted by residual: dihedral pdb=" CA SER x 27 " pdb=" C SER x 27 " pdb=" N PHE x 28 " pdb=" CA PHE x 28 " ideal model delta harmonic sigma weight residual 180.00 164.38 15.62 0 5.00e+00 4.00e-02 9.76e+00 dihedral pdb=" CA SER O 27 " pdb=" C SER O 27 " pdb=" N PHE O 28 " pdb=" CA PHE O 28 " ideal model delta harmonic sigma weight residual 180.00 164.38 15.62 0 5.00e+00 4.00e-02 9.76e+00 dihedral pdb=" CA SER j 27 " pdb=" C SER j 27 " pdb=" N PHE j 28 " pdb=" CA PHE j 28 " ideal model delta harmonic sigma weight residual 180.00 164.38 15.62 0 5.00e+00 4.00e-02 9.76e+00 ... (remaining 65397 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 9337 0.064 - 0.127: 4612 0.127 - 0.191: 1117 0.191 - 0.254: 414 0.254 - 0.318: 60 Chirality restraints: 15540 Sorted by residual: chirality pdb=" CA SER n 153 " pdb=" N SER n 153 " pdb=" C SER n 153 " pdb=" CB SER n 153 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.52e+00 chirality pdb=" CA SER j 153 " pdb=" N SER j 153 " pdb=" C SER j 153 " pdb=" CB SER j 153 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.52e+00 chirality pdb=" CA SER F 153 " pdb=" N SER F 153 " pdb=" C SER F 153 " pdb=" CB SER F 153 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.52e+00 ... (remaining 15537 not shown) Planarity restraints: 18780 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ARG m 97 " 0.013 2.00e-02 2.50e+03 2.65e-02 7.00e+00 pdb=" C ARG m 97 " -0.046 2.00e-02 2.50e+03 pdb=" O ARG m 97 " 0.017 2.00e-02 2.50e+03 pdb=" N ARG m 98 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG b 97 " 0.013 2.00e-02 2.50e+03 2.64e-02 6.98e+00 pdb=" C ARG b 97 " -0.046 2.00e-02 2.50e+03 pdb=" O ARG b 97 " 0.017 2.00e-02 2.50e+03 pdb=" N ARG b 98 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG M 97 " 0.013 2.00e-02 2.50e+03 2.64e-02 6.95e+00 pdb=" C ARG M 97 " -0.046 2.00e-02 2.50e+03 pdb=" O ARG M 97 " 0.017 2.00e-02 2.50e+03 pdb=" N ARG M 98 " 0.016 2.00e-02 2.50e+03 ... (remaining 18777 not shown) Histogram of nonbonded interaction distances: 1.23 - 1.96: 300 1.96 - 2.70: 4122 2.70 - 3.43: 137692 3.43 - 4.17: 236823 4.17 - 4.90: 427458 Nonbonded interactions: 806395 Sorted by model distance: nonbonded pdb=" OE1 GLU 5 94 " pdb=" NH1 ARG 5 97 " model vdw 1.227 2.520 nonbonded pdb=" OE1 GLU W 94 " pdb=" NH1 ARG W 97 " model vdw 1.227 2.520 nonbonded pdb=" OE1 GLU P 94 " pdb=" NH1 ARG P 97 " model vdw 1.228 2.520 nonbonded pdb=" OE1 GLU e 94 " pdb=" NH1 ARG e 97 " model vdw 1.228 2.520 nonbonded pdb=" OE1 GLU B 94 " pdb=" NH1 ARG B 97 " model vdw 1.228 2.520 ... (remaining 806390 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 '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 14.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 43.100 Check model and map are aligned: 1.170 Set scattering table: 0.740 Process input model: 216.740 Find NCS groups from input model: 5.770 Set up NCS constraints: 1.370 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:10.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 294.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4540 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 : 0.016 0.135 106260 Z= 1.014 Angle : 1.232 11.339 143760 Z= 0.765 Chirality : 0.079 0.318 15540 Planarity : 0.008 0.049 18780 Dihedral : 12.905 60.166 40320 Min Nonbonded Distance : 1.227 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.21 % Favored : 96.79 % Rotamer: Outliers : 0.54 % Allowed : 3.06 % Favored : 96.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.66 (0.05), residues: 13080 helix: -3.36 (0.04), residues: 8280 sheet: None (None), residues: 0 loop : -2.19 (0.07), residues: 4800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP c 120 HIS 0.003 0.001 HIS C 59 PHE 0.016 0.003 PHE Q 28 TYR 0.011 0.003 TYR 2 49 ARG 0.005 0.001 ARG 1 190 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2829 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2769 time to evaluate : 8.909 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: A 90 ASP cc_start: 0.7678 (t70) cc_final: 0.7466 (t0) REVERT: O 50 MET cc_start: 0.1986 (mmm) cc_final: 0.0676 (ttt) REVERT: P 201 ASN cc_start: 0.7307 (m-40) cc_final: 0.7048 (m110) REVERT: S 142 LEU cc_start: 0.5091 (mt) cc_final: 0.4835 (mt) REVERT: 2 142 LEU cc_start: 0.4126 (mt) cc_final: 0.3851 (mt) REVERT: e 90 ASP cc_start: 0.7593 (t70) cc_final: 0.7327 (t0) REVERT: h 50 MET cc_start: 0.1987 (mmm) cc_final: 0.1366 (ttt) REVERT: t 28 PHE cc_start: 0.7144 (m-80) cc_final: 0.6938 (m-80) REVERT: v 123 ILE cc_start: 0.5474 (mt) cc_final: 0.5182 (mm) outliers start: 60 outliers final: 15 residues processed: 2806 average time/residue: 1.6876 time to fit residues: 6547.7982 Evaluate side-chains 1636 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 1621 time to evaluate : 9.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 26 LYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain U residue 26 LYS Chi-restraints excluded: chain X residue 191 LYS Chi-restraints excluded: chain 3 residue 123 ILE Chi-restraints excluded: chain 7 residue 26 LYS Chi-restraints excluded: chain f residue 26 LYS Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 158 PHE Chi-restraints excluded: chain k residue 26 LYS Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain p residue 26 LYS Chi-restraints excluded: chain r residue 203 ASN Chi-restraints excluded: chain t residue 187 GLU Chi-restraints excluded: chain u residue 26 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 1.9990 chunk 1000 optimal weight: 4.9990 chunk 555 optimal weight: 1.9990 chunk 341 optimal weight: 7.9990 chunk 674 optimal weight: 0.7980 chunk 534 optimal weight: 0.9980 chunk 1034 optimal weight: 8.9990 chunk 400 optimal weight: 0.7980 chunk 629 optimal weight: 0.4980 chunk 770 optimal weight: 10.0000 chunk 1198 optimal weight: 1.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 ASN C 149 GLN E 46 ASN F 125 GLN G 46 ASN G 59 HIS G 103 ASN G 177 GLN H 42 GLN H 126 GLN I 46 ASN I 112 GLN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 125 GLN L 163 GLN N 119 ASN N 181 GLN O 46 ASN ** O 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 131 ASN Q 59 HIS Q 119 ASN Q 131 ASN R 125 GLN R 181 GLN S 46 ASN S 112 GLN T 125 GLN U 112 GLN U 119 ASN V 46 ASN V 119 ASN V 125 GLN ** V 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 46 ASN ** W 59 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 46 ASN X 59 HIS X 119 ASN Y 46 ASN Y 119 ASN Z 46 ASN Z 107 ASN Z 125 GLN Z 163 GLN Z 177 GLN 1 46 ASN 1 59 HIS ** 1 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 46 ASN 2 112 GLN 3 46 ASN 3 125 GLN 3 131 ASN 4 125 GLN 8 201 ASN 9 99 ASN 9 149 GLN a 149 GLN a 181 GLN a 201 ASN b 46 ASN b 107 ASN b 112 GLN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 59 HIS d 107 ASN d 119 ASN d 126 GLN ** d 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 59 HIS h 112 GLN ** h 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 131 ASN j 59 HIS k 201 ASN l 46 ASN l 112 GLN n 59 HIS n 125 GLN ** n 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 46 ASN o 125 GLN p 46 ASN p 103 ASN p 119 ASN q 59 HIS q 119 ASN r 46 ASN ** s 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 159 ASN u 119 ASN u 125 GLN v 59 HIS v 107 ASN v 112 GLN w 59 HIS w 80 GLN Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6580 moved from start: 0.6573 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.111 106260 Z= 0.351 Angle : 0.827 12.228 143760 Z= 0.430 Chirality : 0.050 0.316 15540 Planarity : 0.007 0.063 18780 Dihedral : 5.057 150.810 14327 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.61 % Favored : 97.38 % Rotamer: Outliers : 3.96 % Allowed : 14.07 % Favored : 81.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -3.13 (0.06), residues: 13080 helix: -1.84 (0.05), residues: 8460 sheet: 0.07 (0.23), residues: 540 loop : -2.54 (0.07), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP j 87 HIS 0.010 0.001 HIS W 59 PHE 0.023 0.002 PHE F 172 TYR 0.036 0.003 TYR J 199 ARG 0.014 0.001 ARG J 62 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3268 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 442 poor density : 2826 time to evaluate : 9.085 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: B 89 ILE cc_start: 0.8770 (OUTLIER) cc_final: 0.8544 (mt) REVERT: C 200 GLU cc_start: 0.5875 (mm-30) cc_final: 0.5541 (mm-30) REVERT: D 132 GLU cc_start: 0.6118 (OUTLIER) cc_final: 0.5846 (tt0) REVERT: E 37 LYS cc_start: 0.6424 (tptt) cc_final: 0.6104 (tppt) REVERT: F 131 ASN cc_start: 0.7640 (m-40) cc_final: 0.7414 (m-40) REVERT: F 138 ARG cc_start: 0.7520 (OUTLIER) cc_final: 0.6604 (ttp80) REVERT: G 158 PHE cc_start: 0.6514 (OUTLIER) cc_final: 0.5711 (t80) REVERT: G 197 MET cc_start: 0.7168 (mmm) cc_final: 0.6948 (mmm) REVERT: I 62 ARG cc_start: 0.5263 (mtm110) cc_final: 0.4636 (mtt-85) REVERT: L 98 ARG cc_start: 0.6947 (ttm170) cc_final: 0.6665 (mtm-85) REVERT: M 161 VAL cc_start: 0.5771 (t) cc_final: 0.5541 (t) REVERT: P 28 PHE cc_start: 0.8148 (OUTLIER) cc_final: 0.6815 (t80) REVERT: Q 138 ARG cc_start: 0.5992 (OUTLIER) cc_final: 0.5219 (ttp80) REVERT: S 98 ARG cc_start: 0.6161 (OUTLIER) cc_final: 0.5931 (ttp-170) REVERT: S 191 LYS cc_start: 0.5022 (tttm) cc_final: 0.4124 (tttp) REVERT: T 113 LEU cc_start: 0.4937 (OUTLIER) cc_final: 0.4600 (mp) REVERT: V 138 ARG cc_start: 0.6310 (OUTLIER) cc_final: 0.5913 (ttp80) REVERT: Y 50 MET cc_start: 0.5700 (mmm) cc_final: 0.5435 (mmm) REVERT: 0 50 MET cc_start: 0.5569 (mmm) cc_final: 0.5172 (mmm) REVERT: 0 129 MET cc_start: 0.4425 (tpp) cc_final: 0.4142 (tpp) REVERT: 2 191 LYS cc_start: 0.4997 (tttm) cc_final: 0.4013 (tttt) REVERT: 3 138 ARG cc_start: 0.5655 (OUTLIER) cc_final: 0.4750 (ttp80) REVERT: 4 36 MET cc_start: 0.6163 (mmm) cc_final: 0.5957 (mmm) REVERT: 5 107 ASN cc_start: 0.6077 (p0) cc_final: 0.5855 (p0) REVERT: 8 97 ARG cc_start: 0.6774 (OUTLIER) cc_final: 0.6538 (mtp180) REVERT: 8 107 ASN cc_start: 0.6303 (p0) cc_final: 0.5914 (p0) REVERT: 9 62 ARG cc_start: 0.5417 (OUTLIER) cc_final: 0.4869 (ttp80) REVERT: f 36 MET cc_start: 0.7620 (mmm) cc_final: 0.7384 (mmt) REVERT: f 196 LEU cc_start: 0.7126 (mp) cc_final: 0.6890 (mt) REVERT: g 146 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6884 (mt-10) REVERT: g 197 MET cc_start: 0.8035 (mtp) cc_final: 0.7825 (mtp) REVERT: i 138 ARG cc_start: 0.7594 (OUTLIER) cc_final: 0.7368 (tmm-80) REVERT: i 191 LYS cc_start: 0.7129 (tptp) cc_final: 0.6820 (tptp) REVERT: k 50 MET cc_start: 0.7871 (mmm) cc_final: 0.7528 (mmm) REVERT: k 197 MET cc_start: 0.7762 (mmm) cc_final: 0.7559 (mmm) REVERT: l 203 ASN cc_start: 0.7395 (OUTLIER) cc_final: 0.7125 (p0) REVERT: m 191 LYS cc_start: 0.7355 (mmmm) cc_final: 0.6433 (mmmt) REVERT: o 113 LEU cc_start: 0.6992 (OUTLIER) cc_final: 0.6697 (mp) REVERT: o 146 GLU cc_start: 0.7326 (tt0) cc_final: 0.7103 (mt-10) REVERT: p 191 LYS cc_start: 0.5211 (ttpp) cc_final: 0.4635 (ttpp) REVERT: q 103 ASN cc_start: 0.6741 (OUTLIER) cc_final: 0.6348 (p0) REVERT: s 146 GLU cc_start: 0.7347 (mt-10) cc_final: 0.7068 (mt-10) REVERT: u 146 GLU cc_start: 0.7277 (mt-10) cc_final: 0.7077 (mt-10) REVERT: u 197 MET cc_start: 0.7887 (mmp) cc_final: 0.7669 (mmp) REVERT: v 51 ARG cc_start: 0.7410 (tpp-160) cc_final: 0.7158 (ttt90) outliers start: 442 outliers final: 75 residues processed: 3051 average time/residue: 1.8558 time to fit residues: 7684.2764 Evaluate side-chains 2182 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 2091 time to evaluate : 9.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 89 ILE Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 123 ILE Chi-restraints excluded: chain B residue 213 LEU Chi-restraints excluded: chain C residue 206 CYS Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain F residue 30 ILE Chi-restraints excluded: chain F residue 70 ILE Chi-restraints excluded: chain F residue 113 LEU Chi-restraints excluded: chain F residue 138 ARG Chi-restraints excluded: chain F residue 192 VAL Chi-restraints excluded: chain F residue 194 VAL Chi-restraints excluded: chain G residue 77 SER Chi-restraints excluded: chain G residue 124 SER Chi-restraints excluded: chain G residue 158 PHE Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 106 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 153 SER Chi-restraints excluded: chain K residue 64 ILE Chi-restraints excluded: chain L residue 30 ILE Chi-restraints excluded: chain L residue 116 ILE Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain N residue 184 ILE Chi-restraints excluded: chain N residue 221 SER Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain P residue 28 PHE Chi-restraints excluded: chain P residue 30 ILE Chi-restraints excluded: chain P residue 70 ILE Chi-restraints excluded: chain P residue 194 VAL Chi-restraints excluded: chain Q residue 64 ILE Chi-restraints excluded: chain Q residue 138 ARG Chi-restraints excluded: chain Q residue 160 THR Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain S residue 98 ARG Chi-restraints excluded: chain T residue 113 LEU Chi-restraints excluded: chain V residue 138 ARG Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain Y residue 67 ASP Chi-restraints excluded: chain Z residue 217 VAL Chi-restraints excluded: chain 0 residue 184 ILE Chi-restraints excluded: chain 0 residue 225 SER Chi-restraints excluded: chain 2 residue 67 ASP Chi-restraints excluded: chain 3 residue 64 ILE Chi-restraints excluded: chain 3 residue 134 ILE Chi-restraints excluded: chain 3 residue 138 ARG Chi-restraints excluded: chain 4 residue 124 SER Chi-restraints excluded: chain 4 residue 146 GLU Chi-restraints excluded: chain 5 residue 70 ILE Chi-restraints excluded: chain 5 residue 111 ASP Chi-restraints excluded: chain 5 residue 197 MET Chi-restraints excluded: chain 6 residue 119 ASN Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 97 ARG Chi-restraints excluded: chain 9 residue 62 ARG Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 98 ARG Chi-restraints excluded: chain b residue 106 VAL Chi-restraints excluded: chain e residue 119 ASN Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 109 ASP Chi-restraints excluded: chain f residue 205 GLU Chi-restraints excluded: chain g residue 57 ILE Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain i residue 138 ARG Chi-restraints excluded: chain i residue 160 THR Chi-restraints excluded: chain j residue 173 VAL Chi-restraints excluded: chain j residue 221 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 160 THR Chi-restraints excluded: chain l residue 203 ASN Chi-restraints excluded: chain l residue 205 GLU Chi-restraints excluded: chain l residue 213 LEU Chi-restraints excluded: chain m residue 64 ILE Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 113 LEU Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 184 ILE Chi-restraints excluded: chain q residue 103 ASN Chi-restraints excluded: chain t residue 54 LEU Chi-restraints excluded: chain t residue 140 ILE Chi-restraints excluded: chain t residue 159 ASN Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain w residue 109 ASP Chi-restraints excluded: chain x residue 222 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 0.9990 chunk 372 optimal weight: 5.9990 chunk 997 optimal weight: 0.9990 chunk 816 optimal weight: 0.9980 chunk 330 optimal weight: 20.0000 chunk 1200 optimal weight: 2.9990 chunk 1297 optimal weight: 0.6980 chunk 1069 optimal weight: 0.7980 chunk 1190 optimal weight: 1.9990 chunk 409 optimal weight: 0.0570 chunk 963 optimal weight: 2.9990 overall best weight: 0.7100 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 93 GLN A 201 ASN B 107 ASN B 119 ASN B 125 GLN C 46 ASN C 112 GLN E 107 ASN F 59 HIS F 107 ASN F 119 ASN F 149 GLN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 42 GLN G 107 ASN ** H 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 107 ASN ** H 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN K 59 HIS K 107 ASN L 95 GLN L 107 ASN L 201 ASN M 107 ASN N 107 ASN O 112 GLN P 59 HIS P 107 ASN P 119 ASN P 131 ASN P 201 ASN Q 59 HIS Q 119 ASN ** Q 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 107 ASN ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 107 ASN U 95 GLN ** V 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 107 ASN V 201 ASN W 46 ASN W 59 HIS ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 201 ASN X 46 ASN ** X 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 201 ASN Y 46 ASN Y 95 GLN ** Y 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 201 ASN 1 107 ASN ** 1 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 131 ASN 2 46 ASN 2 95 GLN 3 119 ASN 3 125 GLN 4 107 ASN 4 201 ASN 6 93 GLN 6 159 ASN 6 181 GLN ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 93 GLN ** 8 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 99 ASN ** 9 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN 9 203 ASN a 93 GLN ** a 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 107 ASN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 126 GLN f 149 GLN h 107 ASN ** h 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 59 HIS i 107 ASN i 149 GLN i 159 ASN j 59 HIS j 80 GLN j 107 ASN j 112 GLN k 107 ASN k 125 GLN l 107 ASN l 112 GLN l 149 GLN n 107 ASN n 125 GLN o 107 ASN p 107 ASN p 149 GLN r 107 ASN r 201 ASN s 201 ASN u 107 ASN u 125 GLN v 149 GLN w 59 HIS w 95 GLN w 112 GLN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7131 moved from start: 0.8269 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.084 106260 Z= 0.216 Angle : 0.618 16.767 143760 Z= 0.315 Chirality : 0.043 0.221 15540 Planarity : 0.005 0.052 18780 Dihedral : 4.102 49.085 14282 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 3.20 % Allowed : 19.96 % Favored : 76.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.07), residues: 13080 helix: -0.40 (0.05), residues: 8400 sheet: -0.49 (0.23), residues: 480 loop : -2.05 (0.08), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP Y 88 HIS 0.005 0.001 HIS Q 59 PHE 0.018 0.002 PHE 0 28 TYR 0.042 0.002 TYR T 199 ARG 0.010 0.001 ARG O 162 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2972 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 2615 time to evaluate : 9.347 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: B 122 THR cc_start: 0.7672 (p) cc_final: 0.7285 (p) REVERT: C 51 ARG cc_start: 0.7569 (tpp80) cc_final: 0.7357 (ttt90) REVERT: C 168 PRO cc_start: 0.7549 (Cg_exo) cc_final: 0.7292 (Cg_endo) REVERT: D 162 ARG cc_start: 0.7892 (mtp-110) cc_final: 0.7678 (mtp180) REVERT: F 138 ARG cc_start: 0.7828 (OUTLIER) cc_final: 0.6598 (ttp80) REVERT: G 197 MET cc_start: 0.7286 (mmm) cc_final: 0.7009 (mpp) REVERT: I 32 MET cc_start: 0.5593 (OUTLIER) cc_final: 0.5392 (mtp) REVERT: I 62 ARG cc_start: 0.5699 (mtm110) cc_final: 0.5173 (mtm180) REVERT: J 73 LYS cc_start: 0.8875 (OUTLIER) cc_final: 0.8335 (tttp) REVERT: L 98 ARG cc_start: 0.7108 (ttm170) cc_final: 0.6820 (mtm-85) REVERT: O 73 LYS cc_start: 0.7519 (ptmm) cc_final: 0.7236 (ttmm) REVERT: O 191 LYS cc_start: 0.6623 (mmmm) cc_final: 0.5631 (mtpt) REVERT: P 28 PHE cc_start: 0.8090 (OUTLIER) cc_final: 0.6602 (t80) REVERT: P 159 ASN cc_start: 0.7503 (OUTLIER) cc_final: 0.7275 (t0) REVERT: P 191 LYS cc_start: 0.7645 (tptp) cc_final: 0.7177 (tptm) REVERT: T 59 HIS cc_start: 0.6963 (m170) cc_final: 0.6638 (m90) REVERT: T 135 GLU cc_start: 0.6328 (mp0) cc_final: 0.6105 (mp0) REVERT: U 146 GLU cc_start: 0.6976 (mm-30) cc_final: 0.6570 (mt-10) REVERT: U 196 LEU cc_start: 0.7258 (OUTLIER) cc_final: 0.6973 (tt) REVERT: W 201 ASN cc_start: 0.7999 (m110) cc_final: 0.7575 (m110) REVERT: Z 159 ASN cc_start: 0.6861 (m110) cc_final: 0.6340 (m110) REVERT: 0 161 VAL cc_start: 0.6148 (t) cc_final: 0.5873 (t) REVERT: 1 201 ASN cc_start: 0.8087 (OUTLIER) cc_final: 0.7867 (m-40) REVERT: 2 85 LYS cc_start: 0.7729 (OUTLIER) cc_final: 0.7509 (mmtt) REVERT: 2 199 TYR cc_start: 0.5915 (t80) cc_final: 0.5610 (t80) REVERT: 4 123 ILE cc_start: 0.6987 (tt) cc_final: 0.6783 (tt) REVERT: 5 123 ILE cc_start: 0.7310 (pt) cc_final: 0.6935 (mt) REVERT: 5 167 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7140 (tt0) REVERT: 5 175 ARG cc_start: 0.8175 (mtm-85) cc_final: 0.7967 (mtm-85) REVERT: 8 97 ARG cc_start: 0.6874 (OUTLIER) cc_final: 0.6094 (mtp180) REVERT: 8 107 ASN cc_start: 0.6695 (p0) cc_final: 0.6142 (p0) REVERT: a 107 ASN cc_start: 0.6487 (p0) cc_final: 0.6241 (p0) REVERT: b 128 LEU cc_start: 0.5820 (mm) cc_final: 0.5594 (mp) REVERT: g 123 ILE cc_start: 0.7368 (OUTLIER) cc_final: 0.6963 (mt) REVERT: g 146 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6941 (mt-10) REVERT: h 73 LYS cc_start: 0.7388 (ptmm) cc_final: 0.7104 (ttmm) REVERT: h 149 GLN cc_start: 0.6928 (mm110) cc_final: 0.6646 (tp40) REVERT: i 51 ARG cc_start: 0.7238 (mmm-85) cc_final: 0.7008 (mtp180) REVERT: i 98 ARG cc_start: 0.7502 (mtm110) cc_final: 0.7280 (mtm110) REVERT: i 191 LYS cc_start: 0.7528 (tptp) cc_final: 0.6929 (tptm) REVERT: j 143 ARG cc_start: 0.8200 (OUTLIER) cc_final: 0.7507 (mmm160) REVERT: j 226 GLU cc_start: 0.7341 (mp0) cc_final: 0.7137 (mm-30) REVERT: k 50 MET cc_start: 0.7842 (mmm) cc_final: 0.7559 (mmm) REVERT: k 122 THR cc_start: 0.7675 (p) cc_final: 0.7116 (p) REVERT: l 112 GLN cc_start: 0.6015 (OUTLIER) cc_final: 0.5705 (tp-100) REVERT: o 205 GLU cc_start: 0.7313 (mp0) cc_final: 0.7109 (mp0) REVERT: q 51 ARG cc_start: 0.7555 (ttt90) cc_final: 0.7266 (ttm-80) REVERT: t 51 ARG cc_start: 0.7351 (OUTLIER) cc_final: 0.6844 (mmp80) REVERT: u 197 MET cc_start: 0.8076 (mmp) cc_final: 0.7873 (mmp) REVERT: v 62 ARG cc_start: 0.5803 (mtm110) cc_final: 0.5522 (mtp85) REVERT: w 107 ASN cc_start: 0.6296 (p0) cc_final: 0.6068 (p0) REVERT: x 211 LYS cc_start: 0.7522 (tptp) cc_final: 0.7245 (tptp) REVERT: x 222 ASP cc_start: 0.6375 (OUTLIER) cc_final: 0.6118 (m-30) outliers start: 357 outliers final: 91 residues processed: 2795 average time/residue: 1.8751 time to fit residues: 7045.4044 Evaluate side-chains 2243 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 2137 time to evaluate : 9.390 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 208 SER Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain D residue 64 ILE Chi-restraints excluded: chain E residue 160 THR Chi-restraints excluded: chain F residue 30 ILE Chi-restraints excluded: chain F residue 31 LYS Chi-restraints excluded: chain F residue 122 THR Chi-restraints excluded: chain F residue 138 ARG Chi-restraints excluded: chain G residue 196 LEU Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 32 MET Chi-restraints excluded: chain I residue 213 LEU Chi-restraints excluded: chain J residue 73 LYS Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain L residue 122 THR Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 184 ILE Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 161 VAL Chi-restraints excluded: chain N residue 184 ILE Chi-restraints excluded: chain N residue 205 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain N residue 221 SER Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain P residue 28 PHE Chi-restraints excluded: chain P residue 70 ILE Chi-restraints excluded: chain P residue 159 ASN Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 194 VAL Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 184 ILE Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain T residue 184 ILE Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 196 LEU Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain Y residue 134 ILE Chi-restraints excluded: chain Y residue 194 VAL Chi-restraints excluded: chain Z residue 30 ILE Chi-restraints excluded: chain Z residue 217 VAL Chi-restraints excluded: chain 0 residue 184 ILE Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 1 residue 201 ASN Chi-restraints excluded: chain 2 residue 85 LYS Chi-restraints excluded: chain 2 residue 146 GLU Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 4 residue 184 ILE Chi-restraints excluded: chain 4 residue 196 LEU Chi-restraints excluded: chain 4 residue 225 SER Chi-restraints excluded: chain 5 residue 167 GLU Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 97 ARG Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 8 residue 222 ASP Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 205 GLU Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 132 GLU Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 183 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 123 ILE Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 113 LEU Chi-restraints excluded: chain j residue 26 LYS Chi-restraints excluded: chain j residue 143 ARG Chi-restraints excluded: chain j residue 161 VAL Chi-restraints excluded: chain j residue 184 ILE Chi-restraints excluded: chain j residue 221 SER Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 112 GLN Chi-restraints excluded: chain l residue 205 GLU Chi-restraints excluded: chain n residue 53 LEU Chi-restraints excluded: chain n residue 70 ILE Chi-restraints excluded: chain n residue 122 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 92 VAL Chi-restraints excluded: chain o residue 122 THR Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 184 ILE Chi-restraints excluded: chain p residue 217 VAL Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 221 SER Chi-restraints excluded: chain r residue 205 GLU Chi-restraints excluded: chain t residue 51 ARG Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 205 GLU Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain x residue 96 VAL Chi-restraints excluded: chain x residue 222 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 0.1980 chunk 902 optimal weight: 20.0000 chunk 623 optimal weight: 2.9990 chunk 132 optimal weight: 20.0000 chunk 573 optimal weight: 3.9990 chunk 806 optimal weight: 5.9990 chunk 1205 optimal weight: 5.9990 chunk 1275 optimal weight: 0.3980 chunk 629 optimal weight: 3.9990 chunk 1142 optimal weight: 9.9990 chunk 343 optimal weight: 4.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 125 GLN ** B 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 80 GLN C 107 ASN ** C 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 159 ASN G 103 ASN G 181 GLN ** G 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 159 ASN I 42 GLN I 46 ASN I 203 ASN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** L 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 149 GLN N 80 GLN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 131 ASN Q 42 GLN Q 119 ASN Q 131 ASN ** Q 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 119 ASN R 159 ASN S 46 ASN S 95 GLN S 107 ASN ** T 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 136 GLN U 107 ASN ** V 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 ASN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 136 GLN X 136 GLN ** X 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 95 GLN Y 136 GLN Z 126 GLN 0 107 ASN ** 2 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 46 ASN 3 107 ASN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 159 ASN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 93 GLN ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 93 GLN ** 8 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN 9 163 GLN ** a 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 181 GLN ** b 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 93 GLN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 119 ASN ** e 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 112 GLN ** f 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 201 ASN h 46 ASN i 149 GLN i 159 ASN j 136 GLN k 125 GLN ** k 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 159 ASN o 95 GLN o 125 GLN o 181 GLN ** p 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 181 GLN p 201 ASN q 112 GLN q 125 GLN ** r 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 149 GLN s 201 ASN t 107 ASN ** v 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 1.1745 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.099 106260 Z= 0.377 Angle : 0.756 19.228 143760 Z= 0.391 Chirality : 0.048 0.263 15540 Planarity : 0.005 0.046 18780 Dihedral : 4.791 21.506 14280 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.41 % Allowed : 2.09 % Favored : 97.50 % Rotamer: Outliers : 3.52 % Allowed : 21.28 % Favored : 75.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.54 (0.07), residues: 13080 helix: -0.50 (0.05), residues: 8640 sheet: -0.28 (0.24), residues: 480 loop : -2.05 (0.08), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP 0 120 HIS 0.004 0.001 HIS d 59 PHE 0.022 0.002 PHE 6 172 TYR 0.050 0.003 TYR I 227 ARG 0.016 0.001 ARG k 162 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3270 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 2877 time to evaluate : 9.244 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: D 90 ASP cc_start: 0.7511 (t70) cc_final: 0.7211 (t0) REVERT: D 197 MET cc_start: 0.8123 (OUTLIER) cc_final: 0.7696 (mtp) REVERT: D 229 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8012 (tttt) REVERT: G 42 GLN cc_start: 0.8055 (tt0) cc_final: 0.7847 (tt0) REVERT: I 54 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8836 (tp) REVERT: L 98 ARG cc_start: 0.7575 (OUTLIER) cc_final: 0.7291 (mtm-85) REVERT: M 51 ARG cc_start: 0.7506 (tpp80) cc_final: 0.6887 (mtp85) REVERT: M 167 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7302 (tm-30) REVERT: N 31 LYS cc_start: 0.7363 (ptmm) cc_final: 0.6610 (ptmm) REVERT: O 73 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8479 (ptmm) REVERT: O 85 LYS cc_start: 0.8472 (mmtt) cc_final: 0.7998 (tptt) REVERT: O 162 ARG cc_start: 0.8089 (mmm-85) cc_final: 0.7807 (mmm160) REVERT: O 191 LYS cc_start: 0.8079 (mmmm) cc_final: 0.7456 (mmmt) REVERT: P 159 ASN cc_start: 0.7675 (OUTLIER) cc_final: 0.7460 (t0) REVERT: P 191 LYS cc_start: 0.8376 (tptp) cc_final: 0.7857 (tptp) REVERT: Q 70 ILE cc_start: 0.8635 (OUTLIER) cc_final: 0.8406 (mt) REVERT: Q 90 ASP cc_start: 0.7475 (t70) cc_final: 0.7210 (t0) REVERT: Q 191 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8093 (mmmt) REVERT: Q 197 MET cc_start: 0.8281 (OUTLIER) cc_final: 0.7996 (mmp) REVERT: R 98 ARG cc_start: 0.7310 (ttm110) cc_final: 0.7105 (mtm110) REVERT: R 184 ILE cc_start: 0.8255 (OUTLIER) cc_final: 0.8039 (mt) REVERT: R 191 LYS cc_start: 0.8311 (tttp) cc_final: 0.8091 (tttt) REVERT: S 191 LYS cc_start: 0.8250 (tttm) cc_final: 0.7429 (tttt) REVERT: T 98 ARG cc_start: 0.7173 (ttm170) cc_final: 0.6905 (mtm-85) REVERT: U 31 LYS cc_start: 0.7077 (ptmm) cc_final: 0.6734 (ptmm) REVERT: U 119 ASN cc_start: 0.6372 (t160) cc_final: 0.6167 (t0) REVERT: 0 197 MET cc_start: 0.8241 (OUTLIER) cc_final: 0.7909 (mmt) REVERT: 1 73 LYS cc_start: 0.9068 (OUTLIER) cc_final: 0.8692 (tttp) REVERT: 2 191 LYS cc_start: 0.7916 (tttm) cc_final: 0.7364 (mmmt) REVERT: 3 191 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.7692 (tttt) REVERT: 5 162 ARG cc_start: 0.8234 (mmm-85) cc_final: 0.7888 (mmm160) REVERT: 6 206 CYS cc_start: 0.8258 (m) cc_final: 0.8024 (m) REVERT: 7 97 ARG cc_start: 0.7262 (ttp-170) cc_final: 0.6799 (mtm-85) REVERT: 7 211 LYS cc_start: 0.7866 (OUTLIER) cc_final: 0.7566 (tptt) REVERT: 8 35 ASP cc_start: 0.6946 (m-30) cc_final: 0.6569 (m-30) REVERT: 8 62 ARG cc_start: 0.6300 (ttm-80) cc_final: 0.5952 (ttt90) REVERT: 8 107 ASN cc_start: 0.7177 (p0) cc_final: 0.6603 (p0) REVERT: 8 197 MET cc_start: 0.8094 (OUTLIER) cc_final: 0.7740 (mtp) REVERT: a 191 LYS cc_start: 0.8426 (mtpp) cc_final: 0.7139 (mtpt) REVERT: a 213 LEU cc_start: 0.7707 (OUTLIER) cc_final: 0.7479 (tt) REVERT: b 51 ARG cc_start: 0.7651 (tpt-90) cc_final: 0.7380 (mtp180) REVERT: b 98 ARG cc_start: 0.7551 (OUTLIER) cc_final: 0.7232 (mtm110) REVERT: b 119 ASN cc_start: 0.6512 (t160) cc_final: 0.5943 (t0) REVERT: c 51 ARG cc_start: 0.7375 (mtp85) cc_final: 0.7095 (mtp180) REVERT: c 159 ASN cc_start: 0.8383 (p0) cc_final: 0.8096 (p0) REVERT: d 51 ARG cc_start: 0.7621 (mtp85) cc_final: 0.7145 (mtp180) REVERT: g 226 GLU cc_start: 0.7747 (mp0) cc_final: 0.7381 (mp0) REVERT: h 62 ARG cc_start: 0.6074 (mtp-110) cc_final: 0.5771 (mtt-85) REVERT: h 73 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8534 (tttp) REVERT: k 42 GLN cc_start: 0.8389 (mt0) cc_final: 0.8163 (mt0) REVERT: l 51 ARG cc_start: 0.7670 (tpt-90) cc_final: 0.7451 (mtp85) REVERT: l 112 GLN cc_start: 0.6556 (OUTLIER) cc_final: 0.6196 (tp-100) REVERT: m 34 LYS cc_start: 0.8409 (OUTLIER) cc_final: 0.8171 (ttmt) REVERT: q 191 LYS cc_start: 0.8316 (tttm) cc_final: 0.7121 (tttm) REVERT: r 177 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.8511 (mt0) REVERT: t 205 GLU cc_start: 0.7432 (mp0) cc_final: 0.7219 (mp0) REVERT: v 197 MET cc_start: 0.7951 (mmt) cc_final: 0.7733 (mmt) REVERT: v 232 ASP cc_start: 0.7149 (t0) cc_final: 0.6889 (t70) REVERT: w 191 LYS cc_start: 0.8289 (mtpp) cc_final: 0.7865 (mtpt) outliers start: 393 outliers final: 101 residues processed: 3095 average time/residue: 1.9150 time to fit residues: 7901.7739 Evaluate side-chains 2452 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 2330 time to evaluate : 9.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 159 ASN Chi-restraints excluded: chain B residue 30 ILE Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 208 SER Chi-restraints excluded: chain D residue 76 LEU Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 197 MET Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain F residue 122 THR Chi-restraints excluded: chain G residue 26 LYS Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain G residue 221 SER Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 132 GLU Chi-restraints excluded: chain I residue 54 LEU Chi-restraints excluded: chain J residue 30 ILE Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 165 SER Chi-restraints excluded: chain L residue 30 ILE Chi-restraints excluded: chain L residue 98 ARG Chi-restraints excluded: chain L residue 216 LYS Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain N residue 205 GLU Chi-restraints excluded: chain N residue 213 LEU Chi-restraints excluded: chain O residue 73 LYS Chi-restraints excluded: chain P residue 31 LYS Chi-restraints excluded: chain P residue 159 ASN Chi-restraints excluded: chain Q residue 70 ILE Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 123 ILE Chi-restraints excluded: chain Q residue 191 LYS Chi-restraints excluded: chain Q residue 197 MET Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 119 ASN Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 184 ILE Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain X residue 134 ILE Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 217 VAL Chi-restraints excluded: chain Z residue 30 ILE Chi-restraints excluded: chain Z residue 89 ILE Chi-restraints excluded: chain Z residue 142 LEU Chi-restraints excluded: chain Z residue 217 VAL Chi-restraints excluded: chain 0 residue 197 MET Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 0 residue 223 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 134 ILE Chi-restraints excluded: chain 2 residue 123 ILE Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 191 LYS Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 5 residue 96 VAL Chi-restraints excluded: chain 5 residue 222 ASP Chi-restraints excluded: chain 6 residue 119 ASN Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 7 residue 108 ILE Chi-restraints excluded: chain 7 residue 211 LYS Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 108 ILE Chi-restraints excluded: chain 8 residue 197 MET Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 208 SER Chi-restraints excluded: chain 9 residue 222 ASP Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain b residue 98 ARG Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 125 GLN Chi-restraints excluded: chain d residue 132 GLU Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 119 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain h residue 73 LYS Chi-restraints excluded: chain h residue 201 ASN Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 113 LEU Chi-restraints excluded: chain j residue 26 LYS Chi-restraints excluded: chain j residue 143 ARG Chi-restraints excluded: chain j residue 221 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 32 MET Chi-restraints excluded: chain l residue 112 GLN Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain m residue 34 LYS Chi-restraints excluded: chain m residue 166 LYS Chi-restraints excluded: chain n residue 165 SER Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain q residue 64 ILE Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain r residue 177 GLN Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 41 LYS Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain v residue 205 GLU Chi-restraints excluded: chain v residue 213 LEU Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain x residue 96 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 0.7980 chunk 724 optimal weight: 0.0570 chunk 18 optimal weight: 10.0000 chunk 950 optimal weight: 0.9980 chunk 526 optimal weight: 0.0770 chunk 1088 optimal weight: 8.9990 chunk 881 optimal weight: 0.6980 chunk 1 optimal weight: 2.9990 chunk 651 optimal weight: 2.9990 chunk 1145 optimal weight: 6.9990 chunk 321 optimal weight: 2.9990 overall best weight: 0.5256 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 201 ASN B 201 ASN C 201 ASN E 46 ASN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 46 ASN G 95 GLN G 103 ASN ** H 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 201 ASN I 42 GLN I 201 ASN J 93 GLN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN J 181 GLN L 95 GLN L 136 GLN ** M 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 46 ASN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 93 GLN Q 59 HIS Q 93 GLN ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 159 ASN ** Q 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 201 ASN ** S 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 126 GLN T 159 ASN U 207 GLN W 46 ASN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 159 ASN W 181 GLN X 159 ASN ** Z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 159 ASN 0 207 GLN 1 46 ASN 2 112 GLN 2 207 GLN 3 46 ASN 3 59 HIS 3 93 GLN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 126 GLN 5 112 GLN 6 159 ASN 7 42 GLN 7 93 GLN ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN ** a 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 46 ASN b 177 GLN b 201 ASN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 103 ASN f 42 GLN ** h 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 GLN j 201 ASN j 207 GLN l 119 ASN ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 125 GLN n 159 ASN p 207 GLN q 125 GLN q 126 GLN q 181 GLN ** r 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 159 ASN u 159 ASN ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 201 ASN ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 177 GLN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7727 moved from start: 1.1953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 106260 Z= 0.166 Angle : 0.555 8.221 143760 Z= 0.285 Chirality : 0.041 0.200 15540 Planarity : 0.005 0.048 18780 Dihedral : 4.010 19.373 14280 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 1.87 % Allowed : 25.50 % Favored : 72.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: 13080 helix: 0.29 (0.06), residues: 8520 sheet: -0.10 (0.24), residues: 480 loop : -1.85 (0.08), residues: 4080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP q 120 HIS 0.002 0.000 HIS G 61 PHE 0.018 0.001 PHE Z 172 TYR 0.019 0.001 TYR 4 199 ARG 0.011 0.000 ARG T 162 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2826 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 2617 time to evaluate : 8.694 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: C 31 LYS cc_start: 0.7076 (ptmm) cc_final: 0.6722 (ttpp) REVERT: D 229 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7783 (tttt) REVERT: G 42 GLN cc_start: 0.8061 (tt0) cc_final: 0.7819 (tt0) REVERT: J 181 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.7425 (tp-100) REVERT: K 132 GLU cc_start: 0.5870 (mp0) cc_final: 0.5483 (mp0) REVERT: N 31 LYS cc_start: 0.7249 (ptmm) cc_final: 0.6806 (ptmm) REVERT: N 51 ARG cc_start: 0.7620 (OUTLIER) cc_final: 0.6870 (mmp80) REVERT: O 162 ARG cc_start: 0.8027 (mmm-85) cc_final: 0.7785 (mmm160) REVERT: P 191 LYS cc_start: 0.8223 (tptp) cc_final: 0.7813 (tptp) REVERT: Q 90 ASP cc_start: 0.7480 (t70) cc_final: 0.7240 (t0) REVERT: Q 191 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.7795 (mtpt) REVERT: R 98 ARG cc_start: 0.7380 (ttm110) cc_final: 0.7065 (mtm110) REVERT: R 191 LYS cc_start: 0.8277 (tttp) cc_final: 0.7595 (tttt) REVERT: S 191 LYS cc_start: 0.8132 (tttm) cc_final: 0.7697 (tttt) REVERT: V 119 ASN cc_start: 0.7016 (t0) cc_final: 0.6635 (t0) REVERT: 0 191 LYS cc_start: 0.8036 (ttpp) cc_final: 0.7689 (mmmt) REVERT: 2 191 LYS cc_start: 0.7677 (tttm) cc_final: 0.7125 (mmmt) REVERT: 3 229 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8318 (tttm) REVERT: 4 201 ASN cc_start: 0.8523 (m110) cc_final: 0.8266 (m110) REVERT: 5 162 ARG cc_start: 0.8142 (mmm-85) cc_final: 0.7841 (mmm160) REVERT: 7 62 ARG cc_start: 0.6110 (mtp85) cc_final: 0.5851 (mtp85) REVERT: 8 31 LYS cc_start: 0.7462 (ptmm) cc_final: 0.6631 (ptmm) REVERT: 8 35 ASP cc_start: 0.7099 (m-30) cc_final: 0.6716 (m-30) REVERT: 8 62 ARG cc_start: 0.6206 (ttm-80) cc_final: 0.5905 (ttt90) REVERT: b 111 ASP cc_start: 0.7209 (t0) cc_final: 0.6793 (t0) REVERT: b 119 ASN cc_start: 0.6383 (t160) cc_final: 0.5973 (t0) REVERT: c 159 ASN cc_start: 0.8195 (p0) cc_final: 0.7969 (p0) REVERT: d 51 ARG cc_start: 0.7506 (mtp85) cc_final: 0.7047 (mtp180) REVERT: e 162 ARG cc_start: 0.8222 (mtp85) cc_final: 0.7960 (mtp-110) REVERT: f 31 LYS cc_start: 0.7637 (ptmm) cc_final: 0.7335 (ptmm) REVERT: g 226 GLU cc_start: 0.7703 (mp0) cc_final: 0.7402 (mp0) REVERT: h 62 ARG cc_start: 0.6149 (mtp-110) cc_final: 0.5744 (mtt-85) REVERT: h 214 LYS cc_start: 0.7324 (OUTLIER) cc_final: 0.7026 (ttpp) REVERT: i 69 GLU cc_start: 0.7725 (tt0) cc_final: 0.7515 (tt0) REVERT: k 42 GLN cc_start: 0.8273 (mt0) cc_final: 0.8072 (mt0) REVERT: t 162 ARG cc_start: 0.8198 (mtp-110) cc_final: 0.7919 (mtp-110) REVERT: v 31 LYS cc_start: 0.7060 (ptmm) cc_final: 0.6794 (ttpp) REVERT: v 70 ILE cc_start: 0.8397 (tp) cc_final: 0.8147 (pt) REVERT: v 232 ASP cc_start: 0.6736 (t0) cc_final: 0.6483 (t70) REVERT: x 42 GLN cc_start: 0.8456 (mt0) cc_final: 0.8106 (mt0) outliers start: 209 outliers final: 65 residues processed: 2729 average time/residue: 1.8115 time to fit residues: 6565.2433 Evaluate side-chains 2387 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 2316 time to evaluate : 8.028 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain I residue 122 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 51 ARG Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain Q residue 191 LYS Chi-restraints excluded: chain Q residue 193 ILE Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 184 ILE Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 205 GLU Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 67 ASP Chi-restraints excluded: chain U residue 196 LEU Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain W residue 159 ASN Chi-restraints excluded: chain W residue 160 THR Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain X residue 217 VAL Chi-restraints excluded: chain Y residue 217 VAL Chi-restraints excluded: chain Z residue 122 THR Chi-restraints excluded: chain Z residue 217 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 124 SER Chi-restraints excluded: chain 3 residue 229 LYS Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain h residue 214 LYS Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain n residue 165 SER Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 122 THR Chi-restraints excluded: chain r residue 70 ILE Chi-restraints excluded: chain r residue 194 VAL Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 41 LYS Chi-restraints excluded: chain w residue 159 ASN Chi-restraints excluded: chain x residue 159 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 6.9990 chunk 1149 optimal weight: 3.9990 chunk 252 optimal weight: 5.9990 chunk 749 optimal weight: 10.0000 chunk 314 optimal weight: 3.9990 chunk 1277 optimal weight: 5.9990 chunk 1060 optimal weight: 10.0000 chunk 591 optimal weight: 3.9990 chunk 106 optimal weight: 6.9990 chunk 422 optimal weight: 0.8980 chunk 670 optimal weight: 7.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 201 ASN C 46 ASN ** E 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 149 GLN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 103 ASN ** G 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 42 GLN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 201 ASN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 163 GLN M 95 GLN N 126 GLN ** N 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 93 GLN O 107 ASN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 ASN P 93 GLN ** P 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 93 GLN ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 159 ASN ** Q 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 46 ASN ** S 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 207 GLN ** T 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 126 GLN ** U 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 119 ASN ** U 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 201 ASN W 46 ASN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 159 ASN X 107 ASN ** X 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 107 ASN Y 201 ASN ** Z 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 119 ASN Z 125 GLN ** Z 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 95 GLN ** 1 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 107 ASN 2 159 ASN 2 207 GLN 3 46 ASN 3 93 GLN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 159 ASN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 93 GLN ** 6 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 93 GLN ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 149 GLN 9 149 GLN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 149 GLN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 126 GLN ** e 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 42 GLN ** f 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 201 ASN h 46 ASN ** h 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 119 ASN k 159 ASN ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 93 GLN ** n 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 GLN ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 95 GLN p 201 ASN p 207 GLN q 93 GLN ** r 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 93 GLN t 159 ASN t 201 ASN ** u 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 1.2834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.077 106260 Z= 0.515 Angle : 0.752 13.567 143760 Z= 0.394 Chirality : 0.051 0.328 15540 Planarity : 0.006 0.062 18780 Dihedral : 4.752 19.751 14280 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.47 % Allowed : 2.17 % Favored : 97.36 % Rotamer: Outliers : 3.50 % Allowed : 24.60 % Favored : 71.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.07), residues: 13080 helix: -0.31 (0.05), residues: 8580 sheet: -0.06 (0.24), residues: 480 loop : -2.06 (0.09), residues: 4020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP p 120 HIS 0.004 0.001 HIS P 59 PHE 0.018 0.003 PHE x 172 TYR 0.031 0.003 TYR 4 199 ARG 0.010 0.001 ARG Y 162 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2962 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 2571 time to evaluate : 8.214 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: C 76 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8857 (mt) REVERT: C 191 LYS cc_start: 0.8314 (mtpp) cc_final: 0.7165 (mtpt) REVERT: D 229 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8130 (tttt) REVERT: E 232 ASP cc_start: 0.7440 (t0) cc_final: 0.7202 (t0) REVERT: G 226 GLU cc_start: 0.7637 (mp0) cc_final: 0.7432 (mp0) REVERT: H 99 ASN cc_start: 0.7195 (OUTLIER) cc_final: 0.6871 (m-40) REVERT: H 191 LYS cc_start: 0.8283 (tttm) cc_final: 0.7409 (mtpt) REVERT: H 213 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7612 (tt) REVERT: I 90 ASP cc_start: 0.7547 (t70) cc_final: 0.7301 (t0) REVERT: I 98 ARG cc_start: 0.7681 (OUTLIER) cc_final: 0.6618 (ttp80) REVERT: I 107 ASN cc_start: 0.6141 (p0) cc_final: 0.5787 (p0) REVERT: I 197 MET cc_start: 0.8110 (OUTLIER) cc_final: 0.7681 (mtp) REVERT: K 199 TYR cc_start: 0.8324 (t80) cc_final: 0.8115 (t80) REVERT: M 31 LYS cc_start: 0.7550 (ptmm) cc_final: 0.7303 (ttpp) REVERT: N 31 LYS cc_start: 0.7521 (ptmm) cc_final: 0.7248 (ptmm) REVERT: O 73 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8583 (ptmm) REVERT: P 191 LYS cc_start: 0.8356 (tptp) cc_final: 0.7817 (tptp) REVERT: Q 90 ASP cc_start: 0.7592 (t70) cc_final: 0.7311 (t0) REVERT: Q 191 LYS cc_start: 0.8484 (OUTLIER) cc_final: 0.7869 (mmmt) REVERT: S 98 ARG cc_start: 0.7640 (ttm-80) cc_final: 0.7407 (mtm110) REVERT: U 119 ASN cc_start: 0.6726 (OUTLIER) cc_final: 0.6407 (t0) REVERT: V 135 GLU cc_start: 0.6883 (mp0) cc_final: 0.6524 (mp0) REVERT: W 98 ARG cc_start: 0.7505 (ttm170) cc_final: 0.7231 (mtm180) REVERT: W 199 TYR cc_start: 0.8351 (t80) cc_final: 0.8133 (t80) REVERT: X 51 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7033 (mmp80) REVERT: Z 200 GLU cc_start: 0.6681 (mm-30) cc_final: 0.6325 (mm-30) REVERT: 0 98 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7463 (mtm110) REVERT: 0 232 ASP cc_start: 0.7384 (t0) cc_final: 0.7089 (t70) REVERT: 2 119 ASN cc_start: 0.6531 (t160) cc_final: 0.6330 (t0) REVERT: 2 191 LYS cc_start: 0.7990 (tttm) cc_final: 0.7595 (tttt) REVERT: 3 191 LYS cc_start: 0.8492 (OUTLIER) cc_final: 0.7753 (tttt) REVERT: 3 229 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8615 (tttt) REVERT: 5 162 ARG cc_start: 0.8094 (mmm-85) cc_final: 0.7826 (mmm160) REVERT: 8 31 LYS cc_start: 0.7641 (ptmm) cc_final: 0.7203 (ptmm) REVERT: 8 62 ARG cc_start: 0.6486 (ttm-80) cc_final: 0.5939 (ttt90) REVERT: 8 197 MET cc_start: 0.8117 (OUTLIER) cc_final: 0.7801 (mtp) REVERT: a 213 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7512 (tt) REVERT: b 98 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.7416 (mtm110) REVERT: b 119 ASN cc_start: 0.7121 (t160) cc_final: 0.6702 (t0) REVERT: c 51 ARG cc_start: 0.7468 (mtp85) cc_final: 0.7196 (mtp180) REVERT: c 54 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8788 (tt) REVERT: c 159 ASN cc_start: 0.8414 (p0) cc_final: 0.8193 (p0) REVERT: d 51 ARG cc_start: 0.7609 (mtp85) cc_final: 0.7131 (mtp180) REVERT: e 119 ASN cc_start: 0.6242 (OUTLIER) cc_final: 0.5858 (m-40) REVERT: f 132 GLU cc_start: 0.6686 (OUTLIER) cc_final: 0.6383 (mp0) REVERT: g 107 ASN cc_start: 0.6599 (p0) cc_final: 0.6139 (p0) REVERT: g 132 GLU cc_start: 0.6072 (mp0) cc_final: 0.5723 (mp0) REVERT: g 162 ARG cc_start: 0.8313 (OUTLIER) cc_final: 0.7664 (mtp85) REVERT: h 73 LYS cc_start: 0.8794 (OUTLIER) cc_final: 0.8351 (tttp) REVERT: j 98 ARG cc_start: 0.7451 (ttm170) cc_final: 0.7166 (mtm180) REVERT: n 229 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8384 (ttmt) REVERT: p 191 LYS cc_start: 0.8161 (ttpp) cc_final: 0.7594 (mtpt) REVERT: q 162 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.7846 (mtp85) REVERT: q 191 LYS cc_start: 0.8280 (tttm) cc_final: 0.7890 (tttt) REVERT: r 98 ARG cc_start: 0.7733 (OUTLIER) cc_final: 0.7520 (ttp-110) REVERT: r 177 GLN cc_start: 0.8802 (OUTLIER) cc_final: 0.8483 (mt0) REVERT: s 107 ASN cc_start: 0.6990 (p0) cc_final: 0.6596 (p0) REVERT: t 159 ASN cc_start: 0.8005 (m-40) cc_final: 0.7579 (m110) REVERT: v 132 GLU cc_start: 0.6490 (OUTLIER) cc_final: 0.5799 (mp0) REVERT: x 31 LYS cc_start: 0.7551 (OUTLIER) cc_final: 0.7323 (mtpp) REVERT: x 42 GLN cc_start: 0.8529 (mt0) cc_final: 0.8174 (mt0) outliers start: 391 outliers final: 147 residues processed: 2761 average time/residue: 1.7010 time to fit residues: 6253.9135 Evaluate side-chains 2439 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 2265 time to evaluate : 7.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 159 ASN Chi-restraints excluded: chain B residue 30 ILE Chi-restraints excluded: chain B residue 69 GLU Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 132 GLU Chi-restraints excluded: chain B residue 208 SER Chi-restraints excluded: chain C residue 76 LEU Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 201 ASN Chi-restraints excluded: chain E residue 217 VAL Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 99 ASN Chi-restraints excluded: chain H residue 213 LEU Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 98 ARG Chi-restraints excluded: chain I residue 159 ASN Chi-restraints excluded: chain I residue 177 GLN Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain I residue 208 SER Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 132 GLU Chi-restraints excluded: chain M residue 96 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain N residue 132 GLU Chi-restraints excluded: chain O residue 31 LYS Chi-restraints excluded: chain O residue 73 LYS Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 31 LYS Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 160 THR Chi-restraints excluded: chain Q residue 191 LYS Chi-restraints excluded: chain R residue 33 LEU Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 183 SER Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 119 ASN Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 124 SER Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 51 ARG Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain Y residue 30 ILE Chi-restraints excluded: chain Y residue 217 VAL Chi-restraints excluded: chain Z residue 30 ILE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 98 ARG Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 31 LYS Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 1 residue 96 VAL Chi-restraints excluded: chain 1 residue 134 ILE Chi-restraints excluded: chain 1 residue 193 ILE Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 3 residue 124 SER Chi-restraints excluded: chain 3 residue 166 LYS Chi-restraints excluded: chain 3 residue 191 LYS Chi-restraints excluded: chain 3 residue 229 LYS Chi-restraints excluded: chain 4 residue 96 VAL Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 5 residue 96 VAL Chi-restraints excluded: chain 6 residue 119 ASN Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 7 residue 137 VAL Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 98 ARG Chi-restraints excluded: chain 8 residue 108 ILE Chi-restraints excluded: chain 8 residue 197 MET Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain 9 residue 191 LYS Chi-restraints excluded: chain 9 residue 208 SER Chi-restraints excluded: chain 9 residue 222 ASP Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain a residue 213 LEU Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 98 ARG Chi-restraints excluded: chain b residue 159 ASN Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 132 GLU Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 119 ASN Chi-restraints excluded: chain e residue 129 MET Chi-restraints excluded: chain e residue 196 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 132 GLU Chi-restraints excluded: chain f residue 208 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain g residue 162 ARG Chi-restraints excluded: chain g residue 208 SER Chi-restraints excluded: chain h residue 73 LYS Chi-restraints excluded: chain h residue 96 VAL Chi-restraints excluded: chain h residue 201 ASN Chi-restraints excluded: chain i residue 85 LYS Chi-restraints excluded: chain j residue 26 LYS Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 96 VAL Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain m residue 96 VAL Chi-restraints excluded: chain m residue 208 SER Chi-restraints excluded: chain n residue 96 VAL Chi-restraints excluded: chain n residue 137 VAL Chi-restraints excluded: chain n residue 195 GLU Chi-restraints excluded: chain n residue 229 LYS Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 132 GLU Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 96 VAL Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 132 GLU Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 208 SER Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain r residue 98 ARG Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 177 GLN Chi-restraints excluded: chain t residue 54 LEU Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain t residue 195 GLU Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 76 LEU Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain v residue 132 GLU Chi-restraints excluded: chain v residue 208 SER Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain w residue 132 GLU Chi-restraints excluded: chain w residue 159 ASN Chi-restraints excluded: chain x residue 31 LYS Chi-restraints excluded: chain x residue 96 VAL Chi-restraints excluded: chain x residue 159 ASN Chi-restraints excluded: chain x residue 197 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 0.4980 chunk 143 optimal weight: 5.9990 chunk 727 optimal weight: 0.3980 chunk 932 optimal weight: 6.9990 chunk 722 optimal weight: 3.9990 chunk 1075 optimal weight: 0.5980 chunk 713 optimal weight: 9.9990 chunk 1272 optimal weight: 3.9990 chunk 796 optimal weight: 1.9990 chunk 775 optimal weight: 0.9980 chunk 587 optimal weight: 0.0170 overall best weight: 0.5018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 201 ASN D 93 GLN E 93 GLN ** E 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 80 GLN G 95 GLN G 103 ASN G 136 GLN ** H 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 159 ASN I 93 GLN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 159 ASN O 42 GLN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 149 GLN O 159 ASN O 181 GLN Q 107 ASN ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 46 ASN S 93 GLN S 95 GLN S 136 GLN U 95 GLN U 136 GLN V 46 ASN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 159 ASN ** X 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 125 GLN Z 159 ASN 0 181 GLN 2 93 GLN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 181 GLN 6 159 ASN ** 7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 126 GLN g 93 GLN h 46 ASN h 93 GLN i 159 ASN k 99 ASN k 159 ASN ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 93 GLN n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 GLN ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 GLN p 207 GLN r 46 ASN ** r 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 93 GLN ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7830 moved from start: 1.2952 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 106260 Z= 0.171 Angle : 0.566 10.720 143760 Z= 0.294 Chirality : 0.041 0.183 15540 Planarity : 0.005 0.047 18780 Dihedral : 4.056 20.017 14280 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 7.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 1.64 % Allowed : 27.32 % Favored : 71.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.33 (0.07), residues: 13080 helix: 0.48 (0.06), residues: 8400 sheet: 0.17 (0.24), residues: 480 loop : -1.59 (0.09), residues: 4200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP q 120 HIS 0.001 0.000 HIS F 61 PHE 0.016 0.002 PHE Z 172 TYR 0.019 0.001 TYR 4 199 ARG 0.012 0.000 ARG Z 162 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2677 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 183 poor density : 2494 time to evaluate : 7.941 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: B 51 ARG cc_start: 0.7765 (mmm160) cc_final: 0.7547 (mtp180) REVERT: C 191 LYS cc_start: 0.8081 (mtpp) cc_final: 0.7449 (mtpt) REVERT: C 224 ILE cc_start: 0.8029 (mm) cc_final: 0.7828 (mm) REVERT: D 229 LYS cc_start: 0.8190 (OUTLIER) cc_final: 0.7850 (tttt) REVERT: E 232 ASP cc_start: 0.7034 (t0) cc_final: 0.6705 (t0) REVERT: H 135 GLU cc_start: 0.6640 (mp0) cc_final: 0.6384 (mp0) REVERT: I 98 ARG cc_start: 0.7599 (OUTLIER) cc_final: 0.6656 (ttp80) REVERT: I 107 ASN cc_start: 0.6023 (p0) cc_final: 0.5699 (p0) REVERT: I 132 GLU cc_start: 0.5894 (mp0) cc_final: 0.5665 (mp0) REVERT: I 197 MET cc_start: 0.8023 (OUTLIER) cc_final: 0.7607 (mtp) REVERT: L 135 GLU cc_start: 0.6583 (OUTLIER) cc_final: 0.6330 (mp0) REVERT: M 31 LYS cc_start: 0.7571 (ptmm) cc_final: 0.7153 (ttpp) REVERT: M 162 ARG cc_start: 0.8136 (mtp85) cc_final: 0.7859 (mtt180) REVERT: O 132 GLU cc_start: 0.6164 (mp0) cc_final: 0.5746 (mp0) REVERT: Q 90 ASP cc_start: 0.7455 (t70) cc_final: 0.7252 (t0) REVERT: S 98 ARG cc_start: 0.7547 (ttm-80) cc_final: 0.7341 (mtm110) REVERT: U 119 ASN cc_start: 0.6617 (t0) cc_final: 0.6389 (t0) REVERT: V 90 ASP cc_start: 0.7592 (t70) cc_final: 0.7363 (t70) REVERT: V 119 ASN cc_start: 0.6998 (t0) cc_final: 0.6578 (t0) REVERT: V 135 GLU cc_start: 0.6831 (mp0) cc_final: 0.6518 (mp0) REVERT: X 51 ARG cc_start: 0.7604 (OUTLIER) cc_final: 0.7022 (mmp80) REVERT: 0 98 ARG cc_start: 0.7710 (ttp-110) cc_final: 0.7436 (mtm110) REVERT: 0 232 ASP cc_start: 0.6823 (t0) cc_final: 0.6532 (t0) REVERT: 4 51 ARG cc_start: 0.7591 (OUTLIER) cc_final: 0.6900 (mmp80) REVERT: 5 162 ARG cc_start: 0.8061 (mmm-85) cc_final: 0.7831 (mmm160) REVERT: 7 97 ARG cc_start: 0.7548 (ttm-80) cc_final: 0.7085 (mtm-85) REVERT: 8 62 ARG cc_start: 0.6249 (ttm-80) cc_final: 0.5762 (ttt90) REVERT: b 98 ARG cc_start: 0.7621 (OUTLIER) cc_final: 0.7407 (mtm110) REVERT: b 119 ASN cc_start: 0.6937 (t160) cc_final: 0.6549 (t0) REVERT: c 51 ARG cc_start: 0.7403 (mtp85) cc_final: 0.7071 (mtp180) REVERT: d 51 ARG cc_start: 0.7538 (mtp85) cc_final: 0.7181 (mtp180) REVERT: d 162 ARG cc_start: 0.8272 (mtp85) cc_final: 0.7997 (mtt-85) REVERT: e 162 ARG cc_start: 0.8212 (mtp85) cc_final: 0.7908 (mtp-110) REVERT: e 206 CYS cc_start: 0.8256 (m) cc_final: 0.7926 (m) REVERT: f 111 ASP cc_start: 0.7314 (t0) cc_final: 0.7109 (t0) REVERT: g 226 GLU cc_start: 0.7872 (mp0) cc_final: 0.7518 (mp0) REVERT: k 205 GLU cc_start: 0.7669 (mp0) cc_final: 0.7432 (mp0) REVERT: l 159 ASN cc_start: 0.8003 (m-40) cc_final: 0.7793 (m110) REVERT: n 132 GLU cc_start: 0.6190 (mp0) cc_final: 0.5832 (mp0) REVERT: p 98 ARG cc_start: 0.7608 (ttm-80) cc_final: 0.7325 (mtp180) REVERT: q 129 MET cc_start: 0.5970 (tmm) cc_final: 0.5610 (tmm) REVERT: r 97 ARG cc_start: 0.7148 (ttp-110) cc_final: 0.6870 (mtm-85) REVERT: r 111 ASP cc_start: 0.7658 (t0) cc_final: 0.7383 (t0) REVERT: v 205 GLU cc_start: 0.7490 (mp0) cc_final: 0.7268 (mp0) REVERT: x 42 GLN cc_start: 0.8470 (mt0) cc_final: 0.8140 (mt0) outliers start: 183 outliers final: 74 residues processed: 2588 average time/residue: 1.6654 time to fit residues: 5710.1629 Evaluate side-chains 2319 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 2238 time to evaluate : 7.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 85 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 135 GLU Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 106 VAL Chi-restraints excluded: chain I residue 98 ARG Chi-restraints excluded: chain I residue 122 THR Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 165 SER Chi-restraints excluded: chain K residue 191 LYS Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 135 GLU Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 129 MET Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 124 SER Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 124 SER Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 51 ARG Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain Y residue 217 VAL Chi-restraints excluded: chain Z residue 172 PHE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 122 THR Chi-restraints excluded: chain 4 residue 51 ARG Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 7 residue 129 MET Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain 9 residue 191 LYS Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 98 ARG Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 VAL Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain h residue 96 VAL Chi-restraints excluded: chain i residue 85 LYS Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 122 THR Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 208 SER Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 96 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 4.9990 chunk 508 optimal weight: 3.9990 chunk 759 optimal weight: 10.0000 chunk 383 optimal weight: 0.0770 chunk 249 optimal weight: 2.9990 chunk 246 optimal weight: 10.0000 chunk 808 optimal weight: 5.9990 chunk 866 optimal weight: 5.9990 chunk 629 optimal weight: 1.9990 chunk 118 optimal weight: 7.9990 chunk 1000 optimal weight: 7.9990 overall best weight: 2.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 GLN C 119 ASN ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 93 GLN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 103 ASN ** G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 159 ASN I 93 GLN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 93 GLN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 ASN P 93 GLN ** P 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 93 GLN S 207 GLN ** U 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 149 GLN X 159 ASN ** X 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 125 GLN 0 95 GLN 0 136 GLN 2 93 GLN 2 95 GLN 2 119 ASN 2 159 ASN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 159 ASN 5 112 GLN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN 9 163 GLN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 93 GLN h 46 ASN ** h 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 159 ASN k 159 ASN l 93 GLN ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 93 GLN ** n 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 GLN ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 GLN ** p 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 181 GLN ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 moved from start: 1.3151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.060 106260 Z= 0.389 Angle : 0.669 9.556 143760 Z= 0.350 Chirality : 0.047 0.237 15540 Planarity : 0.005 0.054 18780 Dihedral : 4.363 17.792 14280 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 7.17 Ramachandran Plot: Outliers : 0.25 % Allowed : 2.48 % Favored : 97.27 % Rotamer: Outliers : 2.25 % Allowed : 26.99 % Favored : 70.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.81 (0.07), residues: 13080 helix: 0.09 (0.05), residues: 8760 sheet: 0.28 (0.24), residues: 480 loop : -1.96 (0.09), residues: 3840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP U 120 HIS 0.003 0.001 HIS P 59 PHE 0.016 0.002 PHE N 172 TYR 0.021 0.002 TYR 4 199 ARG 0.011 0.001 ARG a 162 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2563 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 2312 time to evaluate : 7.959 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: D 135 GLU cc_start: 0.6829 (OUTLIER) cc_final: 0.6620 (pm20) REVERT: D 197 MET cc_start: 0.8103 (OUTLIER) cc_final: 0.7792 (mtp) REVERT: D 229 LYS cc_start: 0.8419 (OUTLIER) cc_final: 0.8078 (tttt) REVERT: E 97 ARG cc_start: 0.7636 (ttm-80) cc_final: 0.7350 (ttp-170) REVERT: E 232 ASP cc_start: 0.7371 (t0) cc_final: 0.7033 (t0) REVERT: G 132 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.6098 (mp0) REVERT: I 98 ARG cc_start: 0.7704 (OUTLIER) cc_final: 0.6732 (ttp80) REVERT: I 107 ASN cc_start: 0.6330 (p0) cc_final: 0.5906 (p0) REVERT: K 32 MET cc_start: 0.6852 (OUTLIER) cc_final: 0.6576 (mmt) REVERT: K 191 LYS cc_start: 0.8256 (OUTLIER) cc_final: 0.8042 (tttt) REVERT: M 162 ARG cc_start: 0.8228 (mtp85) cc_final: 0.7915 (mtt-85) REVERT: O 132 GLU cc_start: 0.6466 (mp0) cc_final: 0.6028 (mp0) REVERT: P 191 LYS cc_start: 0.8055 (tptp) cc_final: 0.7771 (tptp) REVERT: Q 90 ASP cc_start: 0.7559 (t70) cc_final: 0.7282 (t0) REVERT: S 98 ARG cc_start: 0.7683 (ttm-80) cc_final: 0.7477 (mtm110) REVERT: T 119 ASN cc_start: 0.6640 (t0) cc_final: 0.6313 (t0) REVERT: U 119 ASN cc_start: 0.6772 (t0) cc_final: 0.6511 (t0) REVERT: W 122 THR cc_start: 0.6482 (m) cc_final: 0.6187 (m) REVERT: X 51 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7103 (mmp80) REVERT: 0 98 ARG cc_start: 0.7737 (ttp-110) cc_final: 0.7436 (mtm110) REVERT: 0 232 ASP cc_start: 0.7251 (t0) cc_final: 0.6981 (t0) REVERT: 5 162 ARG cc_start: 0.8086 (mmm-85) cc_final: 0.7856 (mmm160) REVERT: 8 62 ARG cc_start: 0.6481 (ttm-80) cc_final: 0.5899 (ttt90) REVERT: b 42 GLN cc_start: 0.8621 (mt0) cc_final: 0.8340 (mt0) REVERT: b 98 ARG cc_start: 0.7605 (OUTLIER) cc_final: 0.7366 (mtm110) REVERT: b 119 ASN cc_start: 0.7097 (t160) cc_final: 0.6660 (t0) REVERT: c 51 ARG cc_start: 0.7449 (mtp85) cc_final: 0.7174 (mtp180) REVERT: c 54 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8728 (tt) REVERT: d 51 ARG cc_start: 0.7587 (mtp85) cc_final: 0.7248 (mtp180) REVERT: e 162 ARG cc_start: 0.8326 (mtp85) cc_final: 0.7978 (mtp-110) REVERT: f 111 ASP cc_start: 0.7493 (t0) cc_final: 0.7284 (t0) REVERT: g 132 GLU cc_start: 0.6242 (mp0) cc_final: 0.6015 (mp0) REVERT: g 226 GLU cc_start: 0.7900 (mp0) cc_final: 0.7508 (mp0) REVERT: j 111 ASP cc_start: 0.7572 (t0) cc_final: 0.7367 (t0) REVERT: n 132 GLU cc_start: 0.6123 (mp0) cc_final: 0.5874 (mp0) REVERT: r 177 GLN cc_start: 0.8742 (OUTLIER) cc_final: 0.8441 (mt0) REVERT: x 42 GLN cc_start: 0.8515 (mt0) cc_final: 0.8181 (mt0) outliers start: 251 outliers final: 146 residues processed: 2441 average time/residue: 1.5964 time to fit residues: 5186.3989 Evaluate side-chains 2389 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 2232 time to evaluate : 7.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 159 ASN Chi-restraints excluded: chain B residue 69 GLU Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain B residue 208 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 119 ASN Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 135 GLU Chi-restraints excluded: chain D residue 197 MET Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 85 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 106 VAL Chi-restraints excluded: chain H residue 222 ASP Chi-restraints excluded: chain I residue 96 VAL Chi-restraints excluded: chain I residue 98 ARG Chi-restraints excluded: chain I residue 122 THR Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain I residue 208 SER Chi-restraints excluded: chain K residue 32 MET Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 191 LYS Chi-restraints excluded: chain K residue 208 SER Chi-restraints excluded: chain L residue 30 ILE Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain M residue 96 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 159 ASN Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 122 THR Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 96 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 124 SER Chi-restraints excluded: chain W residue 217 VAL Chi-restraints excluded: chain X residue 51 ARG Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain X residue 191 LYS Chi-restraints excluded: chain Y residue 30 ILE Chi-restraints excluded: chain Y residue 217 VAL Chi-restraints excluded: chain Z residue 30 ILE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 1 residue 96 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 2 residue 122 THR Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 124 SER Chi-restraints excluded: chain 3 residue 197 MET Chi-restraints excluded: chain 4 residue 96 VAL Chi-restraints excluded: chain 4 residue 106 VAL Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 5 residue 96 VAL Chi-restraints excluded: chain 5 residue 214 LYS Chi-restraints excluded: chain 6 residue 119 ASN Chi-restraints excluded: chain 7 residue 96 VAL Chi-restraints excluded: chain 7 residue 195 GLU Chi-restraints excluded: chain 7 residue 217 VAL Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 8 residue 213 LEU Chi-restraints excluded: chain 9 residue 69 GLU Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain 9 residue 149 GLN Chi-restraints excluded: chain 9 residue 191 LYS Chi-restraints excluded: chain 9 residue 208 SER Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain b residue 98 ARG Chi-restraints excluded: chain b residue 159 ASN Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 VAL Chi-restraints excluded: chain d residue 159 ASN Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 119 ASN Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 208 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain h residue 96 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 85 LYS Chi-restraints excluded: chain i residue 96 VAL Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 122 THR Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 96 VAL Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 96 VAL Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain m residue 96 VAL Chi-restraints excluded: chain m residue 166 LYS Chi-restraints excluded: chain m residue 208 SER Chi-restraints excluded: chain n residue 96 VAL Chi-restraints excluded: chain n residue 137 VAL Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 96 VAL Chi-restraints excluded: chain p residue 106 VAL Chi-restraints excluded: chain p residue 122 THR Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 162 ARG Chi-restraints excluded: chain q residue 183 SER Chi-restraints excluded: chain q residue 208 SER Chi-restraints excluded: chain q residue 222 ASP Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 177 GLN Chi-restraints excluded: chain t residue 54 LEU Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain u residue 106 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain v residue 116 ILE Chi-restraints excluded: chain v residue 222 ASP Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain x residue 96 VAL Chi-restraints excluded: chain x residue 159 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 0.3980 chunk 1218 optimal weight: 5.9990 chunk 1112 optimal weight: 2.9990 chunk 1185 optimal weight: 0.8980 chunk 713 optimal weight: 8.9990 chunk 516 optimal weight: 8.9990 chunk 930 optimal weight: 0.9980 chunk 363 optimal weight: 8.9990 chunk 1071 optimal weight: 1.9990 chunk 1121 optimal weight: 0.8980 chunk 1181 optimal weight: 0.9980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 103 ASN ** G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 159 ASN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 ASN P 93 GLN ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 93 GLN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 159 ASN ** X 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 125 GLN 0 93 GLN ** 1 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 93 GLN 2 159 ASN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 136 GLN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 181 GLN ** 7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 99 ASN k 159 ASN ** k 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 93 GLN n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 149 GLN ** u 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 1.3262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 106260 Z= 0.188 Angle : 0.577 11.629 143760 Z= 0.300 Chirality : 0.042 0.180 15540 Planarity : 0.005 0.056 18780 Dihedral : 4.007 22.138 14280 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 1.53 % Allowed : 27.79 % Favored : 70.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.12 (0.07), residues: 13080 helix: 0.62 (0.06), residues: 8640 sheet: 0.55 (0.25), residues: 480 loop : -1.63 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP C 120 HIS 0.001 0.000 HIS 7 59 PHE 0.015 0.002 PHE N 172 TYR 0.018 0.001 TYR X 199 ARG 0.015 0.000 ARG L 162 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2543 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 2372 time to evaluate : 7.724 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: B 51 ARG cc_start: 0.7788 (mmm160) cc_final: 0.7568 (mtp180) REVERT: D 229 LYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7900 (tttt) REVERT: E 97 ARG cc_start: 0.7547 (ttm-80) cc_final: 0.7303 (ttp-170) REVERT: E 224 ILE cc_start: 0.7928 (mm) cc_final: 0.7585 (mm) REVERT: E 232 ASP cc_start: 0.6987 (t0) cc_final: 0.6616 (t0) REVERT: J 224 ILE cc_start: 0.8063 (mm) cc_final: 0.7691 (mm) REVERT: L 162 ARG cc_start: 0.8175 (ttm110) cc_final: 0.7932 (mtt-85) REVERT: M 162 ARG cc_start: 0.8123 (mtp85) cc_final: 0.7828 (mtt-85) REVERT: Q 90 ASP cc_start: 0.7446 (t70) cc_final: 0.7245 (t0) REVERT: Q 166 LYS cc_start: 0.7578 (mmpt) cc_final: 0.7344 (mmtt) REVERT: Q 191 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7843 (mmmt) REVERT: T 119 ASN cc_start: 0.6751 (t0) cc_final: 0.6445 (t0) REVERT: U 119 ASN cc_start: 0.6717 (t0) cc_final: 0.6509 (t0) REVERT: V 90 ASP cc_start: 0.7583 (t70) cc_final: 0.7333 (t70) REVERT: V 119 ASN cc_start: 0.7065 (t0) cc_final: 0.6551 (t0) REVERT: X 51 ARG cc_start: 0.7605 (OUTLIER) cc_final: 0.7046 (mmp80) REVERT: Y 135 GLU cc_start: 0.6723 (mp0) cc_final: 0.6493 (mp0) REVERT: 0 98 ARG cc_start: 0.7589 (ttp-110) cc_final: 0.7368 (ttm-80) REVERT: 0 232 ASP cc_start: 0.6954 (t0) cc_final: 0.6727 (t0) REVERT: 5 132 GLU cc_start: 0.6673 (pm20) cc_final: 0.6319 (mp0) REVERT: 7 162 ARG cc_start: 0.8245 (mtp-110) cc_final: 0.8003 (mmm160) REVERT: 8 62 ARG cc_start: 0.6303 (ttm-80) cc_final: 0.5810 (ttt90) REVERT: b 119 ASN cc_start: 0.6817 (t160) cc_final: 0.6510 (t0) REVERT: c 51 ARG cc_start: 0.7380 (mtp85) cc_final: 0.7088 (mtp180) REVERT: d 51 ARG cc_start: 0.7460 (mtp85) cc_final: 0.7121 (mtp180) REVERT: e 162 ARG cc_start: 0.8207 (mtp85) cc_final: 0.7879 (mtp-110) REVERT: g 97 ARG cc_start: 0.7583 (ttm-80) cc_final: 0.7068 (mtm-85) REVERT: g 226 GLU cc_start: 0.7855 (mp0) cc_final: 0.7480 (mp0) REVERT: m 186 ASP cc_start: 0.7087 (t70) cc_final: 0.6880 (t70) REVERT: p 98 ARG cc_start: 0.7635 (ttm-80) cc_final: 0.7352 (mtp180) REVERT: q 129 MET cc_start: 0.5829 (tmm) cc_final: 0.5614 (tmm) REVERT: r 98 ARG cc_start: 0.7674 (ttp-110) cc_final: 0.7463 (mtm110) REVERT: r 197 MET cc_start: 0.8073 (tpp) cc_final: 0.7614 (mmm) REVERT: x 42 GLN cc_start: 0.8470 (mt0) cc_final: 0.8148 (mt0) REVERT: x 107 ASN cc_start: 0.6299 (p0) cc_final: 0.5971 (p0) outliers start: 171 outliers final: 102 residues processed: 2466 average time/residue: 1.6124 time to fit residues: 5279.0397 Evaluate side-chains 2329 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 2224 time to evaluate : 7.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 85 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 106 VAL Chi-restraints excluded: chain I residue 122 THR Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain L residue 30 ILE Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain M residue 96 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 129 MET Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain P residue 69 GLU Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 191 LYS Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 122 THR Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 124 SER Chi-restraints excluded: chain X residue 51 ARG Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain X residue 191 LYS Chi-restraints excluded: chain Z residue 172 PHE Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 1 residue 96 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 2 residue 122 THR Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 197 MET Chi-restraints excluded: chain 4 residue 96 VAL Chi-restraints excluded: chain 4 residue 106 VAL Chi-restraints excluded: chain 4 residue 122 THR Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 5 residue 96 VAL Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain 9 residue 191 LYS Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 VAL Chi-restraints excluded: chain d residue 159 ASN Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain h residue 96 VAL Chi-restraints excluded: chain i residue 96 VAL Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain m residue 96 VAL Chi-restraints excluded: chain n residue 96 VAL Chi-restraints excluded: chain n residue 137 VAL Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 122 THR Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 208 SER Chi-restraints excluded: chain q residue 222 ASP Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain t residue 54 LEU Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain v residue 116 ILE Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain w residue 129 MET Chi-restraints excluded: chain w residue 159 ASN Chi-restraints excluded: chain x residue 96 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 1.9990 chunk 1253 optimal weight: 0.9980 chunk 765 optimal weight: 1.9990 chunk 594 optimal weight: 20.0000 chunk 871 optimal weight: 5.9990 chunk 1315 optimal weight: 5.9990 chunk 1210 optimal weight: 20.0000 chunk 1047 optimal weight: 2.9990 chunk 108 optimal weight: 6.9990 chunk 808 optimal weight: 0.9990 chunk 642 optimal weight: 9.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 93 GLN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 103 ASN G 126 GLN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 93 GLN ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 ASN P 93 GLN P 159 ASN ** Q 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 125 GLN Z 159 ASN ** 1 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 93 GLN 2 119 ASN 2 159 ASN 3 93 GLN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 159 ASN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 181 GLN ** f 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 159 ASN ** k 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 107 ASN ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 159 ASN n 93 GLN n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 93 GLN s 42 GLN ** u 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 136 GLN ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7898 moved from start: 1.3351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 106260 Z= 0.276 Angle : 0.624 9.092 143760 Z= 0.325 Chirality : 0.044 0.208 15540 Planarity : 0.005 0.055 18780 Dihedral : 4.130 20.199 14280 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 7.20 Ramachandran Plot: Outliers : 0.02 % Allowed : 2.68 % Favored : 97.30 % Rotamer: Outliers : 1.42 % Allowed : 28.20 % Favored : 70.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -0.34 (0.07), residues: 13080 helix: 0.47 (0.05), residues: 8700 sheet: 0.69 (0.25), residues: 480 loop : -1.83 (0.09), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP d 120 HIS 0.002 0.001 HIS P 59 PHE 0.016 0.002 PHE N 172 TYR 0.020 0.001 TYR X 199 ARG 0.013 0.001 ARG L 162 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26160 Ramachandran restraints generated. 13080 Oldfield, 0 Emsley, 13080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2425 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 2266 time to evaluate : 7.771 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: D 229 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.7973 (tttt) REVERT: E 97 ARG cc_start: 0.7586 (ttm-80) cc_final: 0.7160 (ttp-110) REVERT: E 232 ASP cc_start: 0.7230 (t0) cc_final: 0.6920 (t70) REVERT: I 197 MET cc_start: 0.8107 (OUTLIER) cc_final: 0.7883 (mtp) REVERT: L 162 ARG cc_start: 0.8202 (ttm110) cc_final: 0.7951 (mtt-85) REVERT: M 162 ARG cc_start: 0.8148 (mtp85) cc_final: 0.7849 (mtt-85) REVERT: N 197 MET cc_start: 0.8080 (tpp) cc_final: 0.7825 (mmm) REVERT: O 94 GLU cc_start: 0.7377 (mm-30) cc_final: 0.7053 (mm-30) REVERT: Q 166 LYS cc_start: 0.7728 (mmpt) cc_final: 0.7483 (mmtt) REVERT: T 119 ASN cc_start: 0.6842 (t0) cc_final: 0.6534 (t0) REVERT: U 119 ASN cc_start: 0.6936 (t0) cc_final: 0.6692 (t0) REVERT: V 90 ASP cc_start: 0.7605 (t70) cc_final: 0.7376 (t70) REVERT: V 119 ASN cc_start: 0.7039 (t0) cc_final: 0.6513 (t0) REVERT: X 51 ARG cc_start: 0.7584 (OUTLIER) cc_final: 0.7060 (mmp80) REVERT: Y 135 GLU cc_start: 0.6773 (mp0) cc_final: 0.6538 (mp0) REVERT: Z 122 THR cc_start: 0.8216 (m) cc_final: 0.8003 (p) REVERT: 0 98 ARG cc_start: 0.7686 (ttp-110) cc_final: 0.7456 (mtm110) REVERT: 0 232 ASP cc_start: 0.7026 (t0) cc_final: 0.6814 (t0) REVERT: 3 132 GLU cc_start: 0.6532 (mp0) cc_final: 0.6187 (mp0) REVERT: 5 132 GLU cc_start: 0.6655 (pm20) cc_final: 0.6303 (mp0) REVERT: 8 62 ARG cc_start: 0.6464 (ttm-80) cc_final: 0.5911 (ttt90) REVERT: b 119 ASN cc_start: 0.6958 (t160) cc_final: 0.6580 (t0) REVERT: c 51 ARG cc_start: 0.7381 (mtp85) cc_final: 0.7127 (mtp180) REVERT: c 54 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8651 (tt) REVERT: d 51 ARG cc_start: 0.7530 (mtp85) cc_final: 0.7238 (mtp180) REVERT: e 162 ARG cc_start: 0.8291 (mtp85) cc_final: 0.7947 (mtp-110) REVERT: g 132 GLU cc_start: 0.6101 (mp0) cc_final: 0.5806 (mp0) REVERT: h 97 ARG cc_start: 0.7593 (ttm-80) cc_final: 0.7046 (mtm-85) REVERT: j 94 GLU cc_start: 0.7400 (tp30) cc_final: 0.7194 (mm-30) REVERT: l 129 MET cc_start: 0.6393 (mtm) cc_final: 0.6055 (ttm) REVERT: m 132 GLU cc_start: 0.6184 (mp0) cc_final: 0.5890 (mp0) REVERT: o 135 GLU cc_start: 0.6662 (mp0) cc_final: 0.6291 (mp0) REVERT: r 98 ARG cc_start: 0.7726 (ttp-110) cc_final: 0.7516 (mtm110) REVERT: v 232 ASP cc_start: 0.7227 (t0) cc_final: 0.6919 (t0) REVERT: x 42 GLN cc_start: 0.8492 (mt0) cc_final: 0.8162 (mt0) REVERT: x 162 ARG cc_start: 0.8178 (mtp85) cc_final: 0.7820 (mtp-110) outliers start: 159 outliers final: 117 residues processed: 2356 average time/residue: 1.5921 time to fit residues: 4992.5585 Evaluate side-chains 2328 residues out of total 11340 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 2207 time to evaluate : 7.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 106 VAL Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 122 THR Chi-restraints excluded: chain C residue 222 ASP Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 229 LYS Chi-restraints excluded: chain E residue 85 LYS Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain F residue 53 LEU Chi-restraints excluded: chain G residue 32 MET Chi-restraints excluded: chain G residue 96 VAL Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain H residue 96 VAL Chi-restraints excluded: chain H residue 106 VAL Chi-restraints excluded: chain I residue 122 THR Chi-restraints excluded: chain I residue 197 MET Chi-restraints excluded: chain K residue 53 LEU Chi-restraints excluded: chain K residue 96 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 208 SER Chi-restraints excluded: chain L residue 30 ILE Chi-restraints excluded: chain L residue 96 VAL Chi-restraints excluded: chain L residue 137 VAL Chi-restraints excluded: chain M residue 96 VAL Chi-restraints excluded: chain M residue 122 THR Chi-restraints excluded: chain M residue 129 MET Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain N residue 96 VAL Chi-restraints excluded: chain N residue 122 THR Chi-restraints excluded: chain O residue 96 VAL Chi-restraints excluded: chain Q residue 96 VAL Chi-restraints excluded: chain Q residue 193 ILE Chi-restraints excluded: chain R residue 77 SER Chi-restraints excluded: chain R residue 96 VAL Chi-restraints excluded: chain R residue 122 THR Chi-restraints excluded: chain R residue 217 VAL Chi-restraints excluded: chain S residue 96 VAL Chi-restraints excluded: chain S residue 122 THR Chi-restraints excluded: chain S residue 217 VAL Chi-restraints excluded: chain T residue 33 LEU Chi-restraints excluded: chain T residue 96 VAL Chi-restraints excluded: chain T residue 217 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain V residue 96 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 124 SER Chi-restraints excluded: chain W residue 134 ILE Chi-restraints excluded: chain X residue 51 ARG Chi-restraints excluded: chain X residue 96 VAL Chi-restraints excluded: chain X residue 122 THR Chi-restraints excluded: chain 0 residue 96 VAL Chi-restraints excluded: chain 0 residue 106 VAL Chi-restraints excluded: chain 0 residue 217 VAL Chi-restraints excluded: chain 1 residue 53 LEU Chi-restraints excluded: chain 1 residue 54 LEU Chi-restraints excluded: chain 1 residue 96 VAL Chi-restraints excluded: chain 2 residue 96 VAL Chi-restraints excluded: chain 2 residue 122 THR Chi-restraints excluded: chain 2 residue 217 VAL Chi-restraints excluded: chain 3 residue 96 VAL Chi-restraints excluded: chain 3 residue 166 LYS Chi-restraints excluded: chain 3 residue 197 MET Chi-restraints excluded: chain 4 residue 96 VAL Chi-restraints excluded: chain 4 residue 106 VAL Chi-restraints excluded: chain 4 residue 217 VAL Chi-restraints excluded: chain 5 residue 96 VAL Chi-restraints excluded: chain 7 residue 222 ASP Chi-restraints excluded: chain 8 residue 96 VAL Chi-restraints excluded: chain 8 residue 208 SER Chi-restraints excluded: chain 9 residue 96 VAL Chi-restraints excluded: chain 9 residue 116 ILE Chi-restraints excluded: chain 9 residue 191 LYS Chi-restraints excluded: chain a residue 96 VAL Chi-restraints excluded: chain b residue 96 VAL Chi-restraints excluded: chain c residue 54 LEU Chi-restraints excluded: chain c residue 96 VAL Chi-restraints excluded: chain d residue 96 VAL Chi-restraints excluded: chain d residue 106 VAL Chi-restraints excluded: chain d residue 159 ASN Chi-restraints excluded: chain d residue 200 GLU Chi-restraints excluded: chain e residue 96 VAL Chi-restraints excluded: chain e residue 196 LEU Chi-restraints excluded: chain f residue 96 VAL Chi-restraints excluded: chain f residue 208 SER Chi-restraints excluded: chain g residue 96 VAL Chi-restraints excluded: chain g residue 116 ILE Chi-restraints excluded: chain h residue 96 VAL Chi-restraints excluded: chain i residue 96 VAL Chi-restraints excluded: chain j residue 96 VAL Chi-restraints excluded: chain j residue 122 THR Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 132 GLU Chi-restraints excluded: chain l residue 107 ASN Chi-restraints excluded: chain l residue 122 THR Chi-restraints excluded: chain m residue 96 VAL Chi-restraints excluded: chain n residue 96 VAL Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 96 VAL Chi-restraints excluded: chain o residue 217 VAL Chi-restraints excluded: chain p residue 96 VAL Chi-restraints excluded: chain p residue 122 THR Chi-restraints excluded: chain q residue 96 VAL Chi-restraints excluded: chain q residue 208 SER Chi-restraints excluded: chain q residue 222 ASP Chi-restraints excluded: chain r residue 96 VAL Chi-restraints excluded: chain r residue 122 THR Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain t residue 31 LYS Chi-restraints excluded: chain t residue 54 LEU Chi-restraints excluded: chain t residue 96 VAL Chi-restraints excluded: chain u residue 106 VAL Chi-restraints excluded: chain u residue 132 GLU Chi-restraints excluded: chain u residue 208 SER Chi-restraints excluded: chain v residue 96 VAL Chi-restraints excluded: chain v residue 116 ILE Chi-restraints excluded: chain w residue 96 VAL Chi-restraints excluded: chain w residue 129 MET Chi-restraints excluded: chain w residue 159 ASN Chi-restraints excluded: chain x residue 96 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 0.7980 chunk 1115 optimal weight: 0.8980 chunk 320 optimal weight: 3.9990 chunk 965 optimal weight: 3.9990 chunk 154 optimal weight: 20.0000 chunk 291 optimal weight: 2.9990 chunk 1048 optimal weight: 6.9990 chunk 438 optimal weight: 0.6980 chunk 1077 optimal weight: 0.8980 chunk 132 optimal weight: 10.0000 chunk 193 optimal weight: 0.3980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 93 GLN ** F 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 103 ASN ** J 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 159 ASN ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 159 ASN O 201 ASN P 93 GLN P 159 ASN ** W 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 159 ASN 3 93 GLN ** 3 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 125 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 159 ASN ** 5 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 42 GLN ** 7 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 GLN ** a 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 159 ASN ** k 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 159 ASN n 93 GLN n 159 ASN ** o 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 159 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4187 r_free = 0.4187 target = 0.176240 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.135780 restraints weight = 139791.764| |-----------------------------------------------------------------------------| r_work (start): 0.3812 rms_B_bonded: 2.45 r_work: 0.3727 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3628 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.3628 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 1.3423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 106260 Z= 0.184 Angle : 0.578 9.746 143760 Z= 0.300 Chirality : 0.042 0.294 15540 Planarity : 0.005 0.054 18780 Dihedral : 3.943 19.671 14280 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 7.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.68 % Favored : 97.32 % Rotamer: Outliers : 1.25 % Allowed : 28.45 % Favored : 70.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: 0.13 (0.07), residues: 13080 helix: 0.82 (0.06), residues: 8640 sheet: 0.91 (0.25), residues: 480 loop : -1.60 (0.09), residues: 3960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP d 120 HIS 0.001 0.000 HIS n 59 PHE 0.015 0.001 PHE 5 172 TYR 0.017 0.001 TYR u 199 ARG 0.014 0.000 ARG Z 162 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 72185.33 seconds wall clock time: 1233 minutes 20.26 seconds (74000.26 seconds total)