Starting phenix.real_space_refine on Sun Mar 24 17:17:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wqt_32713/03_2024/7wqt_32713_neut.pdb" } resolution = 4.3 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= 0.001 sd= 0.002 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Ca 56 9.91 5 S 2208 5.16 5 C 89936 2.51 5 N 25002 2.21 5 O 28562 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 34": "NH1" <-> "NH2" Residue "A ARG 81": "NH1" <-> "NH2" Residue "A ARG 302": "NH1" <-> "NH2" Residue "A PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 854": "NH1" <-> "NH2" Residue "a ARG 924": "NH1" <-> "NH2" Residue "a ARG 1035": "NH1" <-> "NH2" Residue "a ARG 1061": "NH1" <-> "NH2" Residue "a ARG 1121": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B ARG 81": "NH1" <-> "NH2" Residue "B ARG 302": "NH1" <-> "NH2" Residue "B PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 924": "NH1" <-> "NH2" Residue "b ARG 1035": "NH1" <-> "NH2" Residue "b ARG 1061": "NH1" <-> "NH2" Residue "b ARG 1121": "NH1" <-> "NH2" Residue "C PHE 905": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 924": "NH1" <-> "NH2" Residue "C ARG 1035": "NH1" <-> "NH2" Residue "C ARG 1061": "NH1" <-> "NH2" Residue "C ARG 1121": "NH1" <-> "NH2" Residue "c ARG 924": "NH1" <-> "NH2" Residue "c ARG 1035": "NH1" <-> "NH2" Residue "c ARG 1061": "NH1" <-> "NH2" Residue "c ARG 1121": "NH1" <-> "NH2" Residue "D ARG 924": "NH1" <-> "NH2" Residue "D ARG 1035": "NH1" <-> "NH2" Residue "D ARG 1061": "NH1" <-> "NH2" Residue "D ARG 1121": "NH1" <-> "NH2" Residue "d ARG 924": "NH1" <-> "NH2" Residue "d ARG 1035": "NH1" <-> "NH2" Residue "d ARG 1061": "NH1" <-> "NH2" Residue "d ARG 1121": "NH1" <-> "NH2" Residue "E ARG 34": "NH1" <-> "NH2" Residue "E ARG 81": "NH1" <-> "NH2" Residue "E ARG 302": "NH1" <-> "NH2" Residue "e ARG 924": "NH1" <-> "NH2" Residue "e ARG 1035": "NH1" <-> "NH2" Residue "e ARG 1061": "NH1" <-> "NH2" Residue "e ARG 1121": "NH1" <-> "NH2" Residue "F ARG 34": "NH1" <-> "NH2" Residue "F ARG 81": "NH1" <-> "NH2" Residue "F PHE 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 302": "NH1" <-> "NH2" Residue "F PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 924": "NH1" <-> "NH2" Residue "f ARG 1035": "NH1" <-> "NH2" Residue "f ARG 1061": "NH1" <-> "NH2" Residue "f ARG 1121": "NH1" <-> "NH2" Residue "G ARG 34": "NH1" <-> "NH2" Residue "G ARG 81": "NH1" <-> "NH2" Residue "G ARG 302": "NH1" <-> "NH2" Residue "G PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 34": "NH1" <-> "NH2" Residue "H ARG 81": "NH1" <-> "NH2" Residue "H ARG 302": "NH1" <-> "NH2" Residue "I ARG 34": "NH1" <-> "NH2" Residue "I ARG 81": "NH1" <-> "NH2" Residue "I ARG 302": "NH1" <-> "NH2" Residue "J ARG 34": "NH1" <-> "NH2" Residue "J ARG 81": "NH1" <-> "NH2" Residue "J ARG 302": "NH1" <-> "NH2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K ARG 81": "NH1" <-> "NH2" Residue "K ARG 302": "NH1" <-> "NH2" Residue "L ARG 34": "NH1" <-> "NH2" Residue "L ARG 81": "NH1" <-> "NH2" Residue "L ARG 302": "NH1" <-> "NH2" Residue "L PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 34": "NH1" <-> "NH2" Residue "M ARG 81": "NH1" <-> "NH2" Residue "M ARG 302": "NH1" <-> "NH2" Residue "N ARG 34": "NH1" <-> "NH2" Residue "N ARG 81": "NH1" <-> "NH2" Residue "N ARG 302": "NH1" <-> "NH2" Residue "O ARG 34": "NH1" <-> "NH2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 302": "NH1" <-> "NH2" Residue "P ARG 34": "NH1" <-> "NH2" Residue "P ARG 81": "NH1" <-> "NH2" Residue "P ARG 302": "NH1" <-> "NH2" Residue "Q ARG 34": "NH1" <-> "NH2" Residue "Q ARG 81": "NH1" <-> "NH2" Residue "Q ARG 302": "NH1" <-> "NH2" Residue "R ARG 34": "NH1" <-> "NH2" Residue "R ARG 81": "NH1" <-> "NH2" Residue "R ARG 302": "NH1" <-> "NH2" Residue "S ARG 924": "NH1" <-> "NH2" Residue "S ARG 1035": "NH1" <-> "NH2" Residue "S ARG 1061": "NH1" <-> "NH2" Residue "S ARG 1121": "NH1" <-> "NH2" Residue "T ARG 924": "NH1" <-> "NH2" Residue "T ARG 1035": "NH1" <-> "NH2" Residue "T ARG 1061": "NH1" <-> "NH2" Residue "T ARG 1121": "NH1" <-> "NH2" Residue "U ARG 924": "NH1" <-> "NH2" Residue "U ARG 1035": "NH1" <-> "NH2" Residue "U ARG 1061": "NH1" <-> "NH2" Residue "U ARG 1121": "NH1" <-> "NH2" Residue "V ARG 924": "NH1" <-> "NH2" Residue "V ARG 1035": "NH1" <-> "NH2" Residue "V ARG 1061": "NH1" <-> "NH2" Residue "V ARG 1121": "NH1" <-> "NH2" Residue "W ARG 924": "NH1" <-> "NH2" Residue "W ARG 1035": "NH1" <-> "NH2" Residue "W ARG 1061": "NH1" <-> "NH2" Residue "W ARG 1121": "NH1" <-> "NH2" Residue "X ARG 924": "NH1" <-> "NH2" Residue "X ARG 1035": "NH1" <-> "NH2" Residue "X ARG 1061": "NH1" <-> "NH2" Residue "X ARG 1121": "NH1" <-> "NH2" Residue "Y ARG 924": "NH1" <-> "NH2" Residue "Y ARG 1035": "NH1" <-> "NH2" Residue "Y ARG 1061": "NH1" <-> "NH2" Residue "Y ARG 1121": "NH1" <-> "NH2" Residue "Z PHE 905": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 924": "NH1" <-> "NH2" Residue "Z ARG 1035": "NH1" <-> "NH2" Residue "Z ARG 1061": "NH1" <-> "NH2" Residue "Z ARG 1121": "NH1" <-> "NH2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 145764 Number of models: 1 Model: "" Number of chains: 64 Chain: "A" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "a" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "B" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "b" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "C" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "c" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "D" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "d" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "E" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "e" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "F" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "f" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "G" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "H" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "I" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "J" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "K" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "L" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "M" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "N" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "O" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "P" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "Q" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "R" Number of atoms: 5421 Number of conformers: 1 Conformer: "" Number of residues, atoms: 711, 5421 Classifications: {'peptide': 711} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 33, 'TRANS': 675} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "S" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "T" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "U" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "V" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "W" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "X" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "Y" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "Z" Number of atoms: 3649 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Conformer: "B" Number of residues, atoms: 478, 3643 Classifications: {'peptide': 478} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 449} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 10 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 bond proxies already assigned to first conformer: 3712 Chain: "A" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Unusual residues: {' CA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Unusual residues: {' CA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Unusual residues: {' CA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 15 Unusual residues: {' CA': 1, 'NAG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CA': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 16 Unusual residues: {' CA': 2, 'NAG': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' CA': 2, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Z" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Unusual residues: {' CA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 76.91, per 1000 atoms: 0.53 Number of scatterers: 145764 At special positions: 0 Unit cell: (264.594, 298.629, 340.349, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Ca 56 19.99 S 2208 16.00 O 28562 8.00 N 25002 7.00 C 89936 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=927, symmetry=0 Simple disulfide: pdb=" SG CYS A 35 " - pdb=" SG CYS A 162 " distance=2.03 Simple disulfide: pdb=" SG CYS A 57 " - pdb=" SG CYS A 200 " distance=2.04 Simple disulfide: pdb=" SG CYS A 65 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 210 " - pdb=" SG CYS A 255 " distance=2.03 Simple disulfide: pdb=" SG CYS A 225 " - pdb=" SG CYS A 250 " distance=2.02 Simple disulfide: pdb=" SG CYS A 237 " - pdb=" SG CYS A 275 " distance=2.03 Simple disulfide: pdb=" SG CYS A 257 " - pdb=" SG CYS A 263 " distance=2.03 Simple disulfide: pdb=" SG CYS A 265 " - pdb=" SG CYS A 291 " distance=2.03 Simple disulfide: pdb=" SG CYS A 295 " - pdb=" SG CYS A 329 " distance=2.02 Simple disulfide: pdb=" SG CYS A 304 " - pdb=" SG CYS A 325 " distance=2.03 Simple disulfide: pdb=" SG CYS A 308 " - pdb=" SG CYS A 321 " distance=2.02 Simple disulfide: pdb=" SG CYS A 312 " - pdb=" SG CYS A 348 " distance=2.02 Simple disulfide: pdb=" SG CYS A 331 " - pdb=" SG CYS A 342 " distance=2.03 Simple disulfide: pdb=" SG CYS A 350 " - pdb=" SG CYS A 372 " distance=2.02 Simple disulfide: pdb=" SG CYS A 367 " - pdb=" SG CYS A 384 " distance=2.03 Simple disulfide: pdb=" SG CYS A 370 " - pdb=" SG CYS A 379 " distance=2.03 Simple disulfide: pdb=" SG CYS A 388 " - pdb=" SG CYS A 524 " distance=2.03 Simple disulfide: pdb=" SG CYS A 410 " - pdb=" SG CYS A 559 " distance=2.03 Simple disulfide: pdb=" SG CYS A 418 " - pdb=" SG CYS A 521 " distance=2.03 Simple disulfide: pdb=" SG CYS A 432 " - pdb=" SG CYS A 440 " distance=2.03 Simple disulfide: pdb=" SG CYS A 570 " - pdb=" SG CYS A 613 " distance=2.03 Simple disulfide: pdb=" SG CYS A 584 " - pdb=" SG CYS A 608 " distance=2.02 Simple disulfide: pdb=" SG CYS A 595 " - pdb=" SG CYS A 633 " distance=2.03 Simple disulfide: pdb=" SG CYS A 615 " - pdb=" SG CYS A 621 " distance=2.03 Simple disulfide: pdb=" SG CYS A 623 " - pdb=" SG CYS A 648 " distance=2.02 Simple disulfide: pdb=" SG CYS A 652 " - pdb=" SG CYS A 687 " distance=2.03 Simple disulfide: pdb=" SG CYS A 661 " - pdb=" SG CYS A 683 " distance=2.03 Simple disulfide: pdb=" SG CYS A 665 " - pdb=" SG CYS A 679 " distance=2.03 Simple disulfide: pdb=" SG CYS A 669 " - pdb=" SG CYS A 707 " distance=2.02 Simple disulfide: pdb=" SG CYS A 689 " - pdb=" SG CYS A 701 " distance=2.03 Simple disulfide: pdb=" SG CYS A 709 " - pdb=" SG CYS A 731 " distance=2.03 Simple disulfide: pdb=" SG CYS A 729 " - pdb=" SG CYS A 738 " distance=2.03 Simple disulfide: pdb=" SG CYS a 767 " - pdb=" SG CYS a 808 " distance=2.02 Simple disulfide: pdb=" SG CYS a 776 " - pdb=" SG CYS a 804 " distance=2.02 Simple disulfide: pdb=" SG CYS a 788 " - pdb=" SG CYS a 799 " distance=2.02 Simple disulfide: pdb=" SG CYS a 792 " - pdb=" SG CYS a 827 " distance=2.03 Simple disulfide: pdb=" SG CYS a 810 " - pdb=" SG CYS a 821 " distance=2.03 Simple disulfide: pdb=" SG CYS a 829 " - pdb=" SG CYS a 851 " distance=2.03 Simple disulfide: pdb=" SG CYS a 846 " - pdb=" SG CYS a 863 " distance=2.03 Simple disulfide: pdb=" SG CYS a 849 " - pdb=" SG CYS a 858 " distance=2.03 Simple disulfide: pdb=" SG CYS a 867 " - pdb=" SG CYS a 996 " distance=2.03 Simple disulfide: pdb=" SG CYS a 889 " - pdb=" SG CYS a1031 " distance=2.03 Simple disulfide: pdb=" SG CYS a 898 " - pdb=" SG CYS a 993 " distance=2.03 Simple disulfide: pdb=" SG CYS a 914 " - pdb=" SG CYS a 921 " distance=2.03 Simple disulfide: pdb=" SG CYS a1046 " - pdb=" SG CYS a1089 " distance=2.03 Simple disulfide: pdb=" SG CYS a1060 " - pdb=" SG CYS a1084 " distance=2.03 Simple disulfide: pdb=" SG CYS a1071 " - pdb=" SG CYS a1111 " distance=2.02 Simple disulfide: pdb=" SG CYS a1091 " - pdb=" SG CYS a1099 " distance=2.04 Simple disulfide: pdb=" SG CYS a1097 " - pdb=" SG CYS T1097 " distance=2.02 Simple disulfide: pdb=" SG CYS a1101 " - pdb=" SG CYS a1126 " distance=2.03 Simple disulfide: pdb=" SG CYS a1130 " - pdb=" SG CYS a1173 " distance=2.03 Simple disulfide: pdb=" SG CYS a1142 " - pdb=" SG CYS T1142 " distance=2.02 Simple disulfide: pdb=" SG CYS a1149 " - pdb=" SG CYS a1169 " distance=2.03 Simple disulfide: pdb=" SG CYS a1153 " - pdb=" SG CYS a1165 " distance=2.03 Simple disulfide: pdb=" SG CYS a1157 " - pdb=" SG CYS a1196 " distance=2.03 Simple disulfide: pdb=" SG CYS a1177 " - pdb=" SG CYS a1190 " distance=2.03 Simple disulfide: pdb=" SG CYS a1199 " - pdb=" SG CYS a1227 " distance=2.02 Simple disulfide: pdb=" SG CYS a1222 " - pdb=" SG CYS a1237 " distance=2.04 Simple disulfide: pdb=" SG CYS a1225 " - pdb=" SG CYS a1234 " distance=2.03 Simple disulfide: pdb=" SG CYS B 35 " - pdb=" SG CYS B 162 " distance=2.03 Simple disulfide: pdb=" SG CYS B 57 " - pdb=" SG CYS B 200 " distance=2.04 Simple disulfide: pdb=" SG CYS B 65 " - pdb=" SG CYS B 159 " distance=2.03 Simple disulfide: pdb=" SG CYS B 210 " - pdb=" SG CYS B 255 " distance=2.03 Simple disulfide: pdb=" SG CYS B 225 " - pdb=" SG CYS B 250 " distance=2.02 Simple disulfide: pdb=" SG CYS B 237 " - pdb=" SG CYS B 275 " distance=2.03 Simple disulfide: pdb=" SG CYS B 257 " - pdb=" SG CYS B 263 " distance=2.02 Simple disulfide: pdb=" SG CYS B 265 " - pdb=" SG CYS B 291 " distance=2.03 Simple disulfide: pdb=" SG CYS B 295 " - pdb=" SG CYS B 329 " distance=2.02 Simple disulfide: pdb=" SG CYS B 304 " - pdb=" SG CYS B 325 " distance=2.03 Simple disulfide: pdb=" SG CYS B 308 " - pdb=" SG CYS B 321 " distance=2.02 Simple disulfide: pdb=" SG CYS B 312 " - pdb=" SG CYS B 348 " distance=2.03 Simple disulfide: pdb=" SG CYS B 331 " - pdb=" SG CYS B 342 " distance=2.03 Simple disulfide: pdb=" SG CYS B 350 " - pdb=" SG CYS B 372 " distance=2.02 Simple disulfide: pdb=" SG CYS B 367 " - pdb=" SG CYS B 384 " distance=2.03 Simple disulfide: pdb=" SG CYS B 370 " - pdb=" SG CYS B 379 " distance=2.03 Simple disulfide: pdb=" SG CYS B 388 " - pdb=" SG CYS B 524 " distance=2.03 Simple disulfide: pdb=" SG CYS B 410 " - pdb=" SG CYS B 559 " distance=2.03 Simple disulfide: pdb=" SG CYS B 418 " - pdb=" SG CYS B 521 " distance=2.03 Simple disulfide: pdb=" SG CYS B 432 " - pdb=" SG CYS B 440 " distance=2.03 Simple disulfide: pdb=" SG CYS B 570 " - pdb=" SG CYS B 613 " distance=2.03 Simple disulfide: pdb=" SG CYS B 584 " - pdb=" SG CYS B 608 " distance=2.02 Simple disulfide: pdb=" SG CYS B 595 " - pdb=" SG CYS B 633 " distance=2.03 Simple disulfide: pdb=" SG CYS B 615 " - pdb=" SG CYS B 621 " distance=2.03 Simple disulfide: pdb=" SG CYS B 623 " - pdb=" SG CYS B 648 " distance=2.02 Simple disulfide: pdb=" SG CYS B 652 " - pdb=" SG CYS B 687 " distance=2.03 Simple disulfide: pdb=" SG CYS B 661 " - pdb=" SG CYS B 683 " distance=2.03 Simple disulfide: pdb=" SG CYS B 665 " - pdb=" SG CYS B 679 " distance=2.03 Simple disulfide: pdb=" SG CYS B 669 " - pdb=" SG CYS B 707 " distance=2.02 Simple disulfide: pdb=" SG CYS B 689 " - pdb=" SG CYS B 701 " distance=2.03 Simple disulfide: pdb=" SG CYS B 709 " - pdb=" SG CYS B 731 " distance=2.03 Simple disulfide: pdb=" SG CYS B 729 " - pdb=" SG CYS B 738 " distance=2.03 Simple disulfide: pdb=" SG CYS b 767 " - pdb=" SG CYS b 808 " distance=2.02 Simple disulfide: pdb=" SG CYS b 776 " - pdb=" SG CYS b 804 " distance=2.02 Simple disulfide: pdb=" SG CYS b 788 " - pdb=" SG CYS b 799 " distance=2.02 Simple disulfide: pdb=" SG CYS b 792 " - pdb=" SG CYS b 827 " distance=2.02 Simple disulfide: pdb=" SG CYS b 810 " - pdb=" SG CYS b 821 " distance=2.03 Simple disulfide: pdb=" SG CYS b 829 " - pdb=" SG CYS b 851 " distance=2.02 Simple disulfide: pdb=" SG CYS b 846 " - pdb=" SG CYS b 863 " distance=2.03 Simple disulfide: pdb=" SG CYS b 849 " - pdb=" SG CYS b 858 " distance=2.03 Simple disulfide: pdb=" SG CYS b 867 " - pdb=" SG CYS b 996 " distance=2.03 Simple disulfide: pdb=" SG CYS b 889 " - pdb=" SG CYS b1031 " distance=2.03 Simple disulfide: pdb=" SG CYS b 898 " - pdb=" SG CYS b 993 " distance=2.03 Simple disulfide: pdb=" SG CYS b 914 " - pdb=" SG CYS b 921 " distance=2.03 Simple disulfide: pdb=" SG CYS b1046 " - pdb=" SG CYS b1089 " distance=2.03 Simple disulfide: pdb=" SG CYS b1060 " - pdb=" SG CYS b1084 " distance=2.03 Simple disulfide: pdb=" SG CYS b1071 " - pdb=" SG CYS b1111 " distance=2.03 Simple disulfide: pdb=" SG CYS b1091 " - pdb=" SG CYS b1099 " distance=2.04 Simple disulfide: pdb=" SG CYS b1097 " - pdb=" SG CYS U1097 " distance=2.02 Simple disulfide: pdb=" SG CYS b1101 " - pdb=" SG CYS b1126 " distance=2.03 Simple disulfide: pdb=" SG CYS b1130 " - pdb=" SG CYS b1173 " distance=2.03 Simple disulfide: pdb=" SG CYS b1149 " - pdb=" SG CYS b1169 " distance=2.03 Simple disulfide: pdb=" SG CYS b1153 " - pdb=" SG CYS b1165 " distance=2.03 Simple disulfide: pdb=" SG CYS b1157 " - pdb=" SG CYS b1196 " distance=2.03 Simple disulfide: pdb=" SG CYS b1177 " - pdb=" SG CYS b1190 " distance=2.03 Simple disulfide: pdb=" SG CYS b1199 " - pdb=" SG CYS b1227 " distance=2.02 Simple disulfide: pdb=" SG CYS b1222 " - pdb=" SG CYS b1237 " distance=2.03 Simple disulfide: pdb=" SG CYS b1225 " - pdb=" SG CYS b1234 " distance=2.03 Simple disulfide: pdb=" SG CYS C 767 " - pdb=" SG CYS C 808 " distance=2.02 Simple disulfide: pdb=" SG CYS C 776 " - pdb=" SG CYS C 804 " distance=2.02 Simple disulfide: pdb=" SG CYS C 788 " - pdb=" SG CYS C 799 " distance=2.03 Simple disulfide: pdb=" SG CYS C 792 " - pdb=" SG CYS C 827 " distance=2.02 Simple disulfide: pdb=" SG CYS C 810 " - pdb=" SG CYS C 821 " distance=2.03 Simple disulfide: pdb=" SG CYS C 829 " - pdb=" SG CYS C 851 " distance=2.03 Simple disulfide: pdb=" SG CYS C 846 " - pdb=" SG CYS C 863 " distance=2.04 Simple disulfide: pdb=" SG CYS C 849 " - pdb=" SG CYS C 858 " distance=2.03 Simple disulfide: pdb=" SG CYS C 867 " - pdb=" SG CYS C 996 " distance=2.03 Simple disulfide: pdb=" SG CYS C 889 " - pdb=" SG CYS C1031 " distance=2.03 Simple disulfide: pdb=" SG CYS C 898 " - pdb=" SG CYS C 993 " distance=2.03 Simple disulfide: pdb=" SG CYS C 914 " - pdb=" SG CYS C 921 " distance=2.03 Simple disulfide: pdb=" SG CYS C1046 " - pdb=" SG CYS C1089 " distance=2.04 Simple disulfide: pdb=" SG CYS C1060 " - pdb=" SG CYS C1084 " distance=2.03 Simple disulfide: pdb=" SG CYS C1071 " - pdb=" SG CYS C1111 " distance=2.03 Simple disulfide: pdb=" SG CYS C1091 " - pdb=" SG CYS C1099 " distance=2.04 Simple disulfide: pdb=" SG CYS C1097 " - pdb=" SG CYS D1097 " distance=2.02 Simple disulfide: pdb=" SG CYS C1101 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C1130 " - pdb=" SG CYS C1173 " distance=2.03 Simple disulfide: pdb=" SG CYS C1142 " - pdb=" SG CYS D1142 " distance=2.02 Simple disulfide: pdb=" SG CYS C1149 " - pdb=" SG CYS C1169 " distance=2.03 Simple disulfide: pdb=" SG CYS C1153 " - pdb=" SG CYS C1165 " distance=2.03 Simple disulfide: pdb=" SG CYS C1157 " - pdb=" SG CYS C1196 " distance=2.03 Simple disulfide: pdb=" SG CYS C1177 " - pdb=" SG CYS C1190 " distance=2.03 Simple disulfide: pdb=" SG CYS C1199 " - pdb=" SG CYS C1227 " distance=2.02 Simple disulfide: pdb=" SG CYS C1222 " - pdb=" SG CYS C1237 " distance=2.04 Simple disulfide: pdb=" SG CYS C1225 " - pdb=" SG CYS C1234 " distance=2.03 Simple disulfide: pdb=" SG CYS c 767 " - pdb=" SG CYS c 808 " distance=2.02 Simple disulfide: pdb=" SG CYS c 776 " - pdb=" SG CYS c 804 " distance=2.02 Simple disulfide: pdb=" SG CYS c 788 " - pdb=" SG CYS c 799 " distance=2.02 Simple disulfide: pdb=" SG CYS c 792 " - pdb=" SG CYS c 827 " distance=2.02 Simple disulfide: pdb=" SG CYS c 810 " - pdb=" SG CYS c 821 " distance=2.03 Simple disulfide: pdb=" SG CYS c 829 " - pdb=" SG CYS c 851 " distance=2.01 Simple disulfide: pdb=" SG CYS c 846 " - pdb=" SG CYS c 863 " distance=2.03 Simple disulfide: pdb=" SG CYS c 849 " - pdb=" SG CYS c 858 " distance=2.03 Simple disulfide: pdb=" SG CYS c 867 " - pdb=" SG CYS c 996 " distance=2.02 Simple disulfide: pdb=" SG CYS c 889 " - pdb=" SG CYS c1031 " distance=2.03 Simple disulfide: pdb=" SG CYS c 898 " - pdb=" SG CYS c 993 " distance=2.03 Simple disulfide: pdb=" SG CYS c 914 " - pdb=" SG CYS c 921 " distance=2.03 Simple disulfide: pdb=" SG CYS c1046 " - pdb=" SG CYS c1089 " distance=2.04 Simple disulfide: pdb=" SG CYS c1060 " - pdb=" SG CYS c1084 " distance=2.03 Simple disulfide: pdb=" SG CYS c1071 " - pdb=" SG CYS c1111 " distance=2.02 Simple disulfide: pdb=" SG CYS c1091 " - pdb=" SG CYS c1099 " distance=2.04 Simple disulfide: pdb=" SG CYS c1097 " - pdb=" SG CYS V1097 " distance=2.02 Simple disulfide: pdb=" SG CYS c1101 " - pdb=" SG CYS c1126 " distance=2.03 Simple disulfide: pdb=" SG CYS c1130 " - pdb=" SG CYS c1173 " distance=2.03 Simple disulfide: pdb=" SG CYS c1142 " - pdb=" SG CYS V1142 " distance=2.02 Simple disulfide: pdb=" SG CYS c1149 " - pdb=" SG CYS c1169 " distance=2.03 Simple disulfide: pdb=" SG CYS c1153 " - pdb=" SG CYS c1165 " distance=2.03 Simple disulfide: pdb=" SG CYS c1157 " - pdb=" SG CYS c1196 " distance=2.03 Simple disulfide: pdb=" SG CYS c1177 " - pdb=" SG CYS c1190 " distance=2.03 Simple disulfide: pdb=" SG CYS c1199 " - pdb=" SG CYS c1227 " distance=2.02 Simple disulfide: pdb=" SG CYS c1222 " - pdb=" SG CYS c1237 " distance=2.04 Simple disulfide: pdb=" SG CYS c1225 " - pdb=" SG CYS c1234 " distance=2.03 Simple disulfide: pdb=" SG CYS D 767 " - pdb=" SG CYS D 808 " distance=2.02 Simple disulfide: pdb=" SG CYS D 776 " - pdb=" SG CYS D 804 " distance=2.03 Simple disulfide: pdb=" SG CYS D 788 " - pdb=" SG CYS D 799 " distance=2.03 Simple disulfide: pdb=" SG CYS D 792 " - pdb=" SG CYS D 827 " distance=2.02 Simple disulfide: pdb=" SG CYS D 810 " - pdb=" SG CYS D 821 " distance=2.03 Simple disulfide: pdb=" SG CYS D 829 " - pdb=" SG CYS D 851 " distance=2.03 Simple disulfide: pdb=" SG CYS D 846 " - pdb=" SG CYS D 863 " distance=2.03 Simple disulfide: pdb=" SG CYS D 849 " - pdb=" SG CYS D 858 " distance=2.03 Simple disulfide: pdb=" SG CYS D 867 " - pdb=" SG CYS D 996 " distance=2.03 Simple disulfide: pdb=" SG CYS D 889 " - pdb=" SG CYS D1031 " distance=2.03 Simple disulfide: pdb=" SG CYS D 898 " - pdb=" SG CYS D 993 " distance=2.03 Simple disulfide: pdb=" SG CYS D 914 " - pdb=" SG CYS D 921 " distance=2.03 Simple disulfide: pdb=" SG CYS D1046 " - pdb=" SG CYS D1089 " distance=2.03 Simple disulfide: pdb=" SG CYS D1060 " - pdb=" SG CYS D1084 " distance=2.03 Simple disulfide: pdb=" SG CYS D1071 " - pdb=" SG CYS D1111 " distance=2.02 Simple disulfide: pdb=" SG CYS D1091 " - pdb=" SG CYS D1099 " distance=2.04 Simple disulfide: pdb=" SG CYS D1101 " - pdb=" SG CYS D1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D1130 " - pdb=" SG CYS D1173 " distance=2.03 Simple disulfide: pdb=" SG CYS D1149 " - pdb=" SG CYS D1169 " distance=2.03 Simple disulfide: pdb=" SG CYS D1153 " - pdb=" SG CYS D1165 " distance=2.04 Simple disulfide: pdb=" SG CYS D1157 " - pdb=" SG CYS D1196 " distance=2.03 Simple disulfide: pdb=" SG CYS D1177 " - pdb=" SG CYS D1190 " distance=2.03 Simple disulfide: pdb=" SG CYS D1199 " - pdb=" SG CYS D1227 " distance=2.02 Simple disulfide: pdb=" SG CYS D1222 " - pdb=" SG CYS D1237 " distance=2.03 Simple disulfide: pdb=" SG CYS D1225 " - pdb=" SG CYS D1234 " distance=2.03 Simple disulfide: pdb=" SG CYS d 767 " - pdb=" SG CYS d 808 " distance=2.02 Simple disulfide: pdb=" SG CYS d 776 " - pdb=" SG CYS d 804 " distance=2.03 Simple disulfide: pdb=" SG CYS d 788 " - pdb=" SG CYS d 799 " distance=2.03 Simple disulfide: pdb=" SG CYS d 792 " - pdb=" SG CYS d 827 " distance=2.03 Simple disulfide: pdb=" SG CYS d 810 " - pdb=" SG CYS d 821 " distance=2.03 Simple disulfide: pdb=" SG CYS d 829 " - pdb=" SG CYS d 851 " distance=2.02 Simple disulfide: pdb=" SG CYS d 846 " - pdb=" SG CYS d 863 " distance=2.03 Simple disulfide: pdb=" SG CYS d 849 " - pdb=" SG CYS d 858 " distance=2.03 Simple disulfide: pdb=" SG CYS d 867 " - pdb=" SG CYS d 996 " distance=2.02 Simple disulfide: pdb=" SG CYS d 889 " - pdb=" SG CYS d1031 " distance=2.03 Simple disulfide: pdb=" SG CYS d 898 " - pdb=" SG CYS d 993 " distance=2.03 Simple disulfide: pdb=" SG CYS d 914 " - pdb=" SG CYS d 921 " distance=2.03 Simple disulfide: pdb=" SG CYS d1046 " - pdb=" SG CYS d1089 " distance=2.04 Simple disulfide: pdb=" SG CYS d1060 " - pdb=" SG CYS d1084 " distance=2.03 Simple disulfide: pdb=" SG CYS d1071 " - pdb=" SG CYS d1111 " distance=2.02 Simple disulfide: pdb=" SG CYS d1091 " - pdb=" SG CYS d1099 " distance=2.04 Simple disulfide: pdb=" SG CYS d1097 " - pdb=" SG CYS W1097 " distance=2.02 Simple disulfide: pdb=" SG CYS d1101 " - pdb=" SG CYS d1126 " distance=2.03 Simple disulfide: pdb=" SG CYS d1130 " - pdb=" SG CYS d1173 " distance=2.02 Simple disulfide: pdb=" SG CYS d1142 " - pdb=" SG CYS W1142 " distance=2.02 Simple disulfide: pdb=" SG CYS d1149 " - pdb=" SG CYS d1169 " distance=2.03 Simple disulfide: pdb=" SG CYS d1153 " - pdb=" SG CYS d1165 " distance=2.03 Simple disulfide: pdb=" SG CYS d1157 " - pdb=" SG CYS d1196 " distance=2.03 Simple disulfide: pdb=" SG CYS d1177 " - pdb=" SG CYS d1190 " distance=2.03 Simple disulfide: pdb=" SG CYS d1199 " - pdb=" SG CYS d1227 " distance=2.02 Simple disulfide: pdb=" SG CYS d1222 " - pdb=" SG CYS d1237 " distance=2.04 Simple disulfide: pdb=" SG CYS d1225 " - pdb=" SG CYS d1234 " distance=2.03 Simple disulfide: pdb=" SG CYS E 35 " - pdb=" SG CYS E 162 " distance=2.03 Simple disulfide: pdb=" SG CYS E 57 " - pdb=" SG CYS E 200 " distance=2.04 Simple disulfide: pdb=" SG CYS E 65 " - pdb=" SG CYS E 159 " distance=2.03 Simple disulfide: pdb=" SG CYS E 210 " - pdb=" SG CYS E 255 " distance=2.02 Simple disulfide: pdb=" SG CYS E 225 " - pdb=" SG CYS E 250 " distance=2.02 Simple disulfide: pdb=" SG CYS E 237 " - pdb=" SG CYS E 275 " distance=2.03 Simple disulfide: pdb=" SG CYS E 257 " - pdb=" SG CYS E 263 " distance=2.02 Simple disulfide: pdb=" SG CYS E 265 " - pdb=" SG CYS E 291 " distance=2.03 Simple disulfide: pdb=" SG CYS E 295 " - pdb=" SG CYS E 329 " distance=2.02 Simple disulfide: pdb=" SG CYS E 304 " - pdb=" SG CYS E 325 " distance=2.04 Simple disulfide: pdb=" SG CYS E 308 " - pdb=" SG CYS E 321 " distance=2.02 Simple disulfide: pdb=" SG CYS E 312 " - pdb=" SG CYS E 348 " distance=2.03 Simple disulfide: pdb=" SG CYS E 331 " - pdb=" SG CYS E 342 " distance=2.03 Simple disulfide: pdb=" SG CYS E 350 " - pdb=" SG CYS E 372 " distance=2.02 Simple disulfide: pdb=" SG CYS E 367 " - pdb=" SG CYS E 384 " distance=2.03 Simple disulfide: pdb=" SG CYS E 370 " - pdb=" SG CYS E 379 " distance=2.03 Simple disulfide: pdb=" SG CYS E 388 " - pdb=" SG CYS E 524 " distance=2.03 Simple disulfide: pdb=" SG CYS E 410 " - pdb=" SG CYS E 559 " distance=2.03 Simple disulfide: pdb=" SG CYS E 418 " - pdb=" SG CYS E 521 " distance=2.03 Simple disulfide: pdb=" SG CYS E 432 " - pdb=" SG CYS E 440 " distance=2.03 Simple disulfide: pdb=" SG CYS E 570 " - pdb=" SG CYS E 613 " distance=2.03 Simple disulfide: pdb=" SG CYS E 584 " - pdb=" SG CYS E 608 " distance=2.02 Simple disulfide: pdb=" SG CYS E 595 " - pdb=" SG CYS E 633 " distance=2.03 Simple disulfide: pdb=" SG CYS E 615 " - pdb=" SG CYS E 621 " distance=2.03 Simple disulfide: pdb=" SG CYS E 623 " - pdb=" SG CYS E 648 " distance=2.02 Simple disulfide: pdb=" SG CYS E 652 " - pdb=" SG CYS E 687 " distance=2.03 Simple disulfide: pdb=" SG CYS E 661 " - pdb=" SG CYS E 683 " distance=2.03 Simple disulfide: pdb=" SG CYS E 665 " - pdb=" SG CYS E 679 " distance=2.03 Simple disulfide: pdb=" SG CYS E 669 " - pdb=" SG CYS E 707 " distance=2.02 Simple disulfide: pdb=" SG CYS E 689 " - pdb=" SG CYS E 701 " distance=2.03 Simple disulfide: pdb=" SG CYS E 709 " - pdb=" SG CYS E 731 " distance=2.03 Simple disulfide: pdb=" SG CYS E 729 " - pdb=" SG CYS E 738 " distance=2.03 Simple disulfide: pdb=" SG CYS e 767 " - pdb=" SG CYS e 808 " distance=2.02 Simple disulfide: pdb=" SG CYS e 776 " - pdb=" SG CYS e 804 " distance=2.02 Simple disulfide: pdb=" SG CYS e 788 " - pdb=" SG CYS e 799 " distance=2.02 Simple disulfide: pdb=" SG CYS e 792 " - pdb=" SG CYS e 827 " distance=2.02 Simple disulfide: pdb=" SG CYS e 810 " - pdb=" SG CYS e 821 " distance=2.03 Simple disulfide: pdb=" SG CYS e 829 " - pdb=" SG CYS e 851 " distance=2.02 Simple disulfide: pdb=" SG CYS e 846 " - pdb=" SG CYS e 863 " distance=2.03 Simple disulfide: pdb=" SG CYS e 849 " - pdb=" SG CYS e 858 " distance=2.03 Simple disulfide: pdb=" SG CYS e 867 " - pdb=" SG CYS e 996 " distance=2.02 Simple disulfide: pdb=" SG CYS e 889 " - pdb=" SG CYS e1031 " distance=2.03 Simple disulfide: pdb=" SG CYS e 898 " - pdb=" SG CYS e 993 " distance=2.03 Simple disulfide: pdb=" SG CYS e 914 " - pdb=" SG CYS e 921 " distance=2.03 Simple disulfide: pdb=" SG CYS e1046 " - pdb=" SG CYS e1089 " distance=2.04 Simple disulfide: pdb=" SG CYS e1060 " - pdb=" SG CYS e1084 " distance=2.03 Simple disulfide: pdb=" SG CYS e1071 " - pdb=" SG CYS e1111 " distance=2.03 Simple disulfide: pdb=" SG CYS e1091 " - pdb=" SG CYS e1099 " distance=2.04 Simple disulfide: pdb=" SG CYS e1097 " - pdb=" SG CYS X1097 " distance=2.02 Simple disulfide: pdb=" SG CYS e1101 " - pdb=" SG CYS e1126 " distance=2.03 Simple disulfide: pdb=" SG CYS e1130 " - pdb=" SG CYS e1173 " distance=2.03 Simple disulfide: pdb=" SG CYS e1142 " - pdb=" SG CYS X1142 " distance=2.02 Simple disulfide: pdb=" SG CYS e1149 " - pdb=" SG CYS e1169 " distance=2.03 Simple disulfide: pdb=" SG CYS e1153 " - pdb=" SG CYS e1165 " distance=2.03 Simple disulfide: pdb=" SG CYS e1157 " - pdb=" SG CYS e1196 " distance=2.03 Simple disulfide: pdb=" SG CYS e1177 " - pdb=" SG CYS e1190 " distance=2.03 Simple disulfide: pdb=" SG CYS e1199 " - pdb=" SG CYS e1227 " distance=2.02 Simple disulfide: pdb=" SG CYS e1222 " - pdb=" SG CYS e1237 " distance=2.03 Simple disulfide: pdb=" SG CYS e1225 " - pdb=" SG CYS e1234 " distance=2.03 Simple disulfide: pdb=" SG CYS F 35 " - pdb=" SG CYS F 162 " distance=2.03 Simple disulfide: pdb=" SG CYS F 57 " - pdb=" SG CYS F 200 " distance=2.04 Simple disulfide: pdb=" SG CYS F 65 " - pdb=" SG CYS F 159 " distance=2.03 Simple disulfide: pdb=" SG CYS F 210 " - pdb=" SG CYS F 255 " distance=2.03 Simple disulfide: pdb=" SG CYS F 225 " - pdb=" SG CYS F 250 " distance=2.02 Simple disulfide: pdb=" SG CYS F 237 " - pdb=" SG CYS F 275 " distance=2.03 Simple disulfide: pdb=" SG CYS F 257 " - pdb=" SG CYS F 263 " distance=2.02 Simple disulfide: pdb=" SG CYS F 265 " - pdb=" SG CYS F 291 " distance=2.03 Simple disulfide: pdb=" SG CYS F 295 " - pdb=" SG CYS F 329 " distance=2.02 Simple disulfide: pdb=" SG CYS F 304 " - pdb=" SG CYS F 325 " distance=2.04 Simple disulfide: pdb=" SG CYS F 308 " - pdb=" SG CYS F 321 " distance=2.02 Simple disulfide: pdb=" SG CYS F 312 " - pdb=" SG CYS F 348 " distance=2.03 Simple disulfide: pdb=" SG CYS F 331 " - pdb=" SG CYS F 342 " distance=2.03 Simple disulfide: pdb=" SG CYS F 350 " - pdb=" SG CYS F 372 " distance=2.02 Simple disulfide: pdb=" SG CYS F 367 " - pdb=" SG CYS F 384 " distance=2.03 Simple disulfide: pdb=" SG CYS F 370 " - pdb=" SG CYS F 379 " distance=2.03 Simple disulfide: pdb=" SG CYS F 388 " - pdb=" SG CYS F 524 " distance=2.03 Simple disulfide: pdb=" SG CYS F 410 " - pdb=" SG CYS F 559 " distance=2.03 Simple disulfide: pdb=" SG CYS F 418 " - pdb=" SG CYS F 521 " distance=2.03 Simple disulfide: pdb=" SG CYS F 432 " - pdb=" SG CYS F 440 " distance=2.03 Simple disulfide: pdb=" SG CYS F 570 " - pdb=" SG CYS F 613 " distance=2.03 Simple disulfide: pdb=" SG CYS F 584 " - pdb=" SG CYS F 608 " distance=2.02 Simple disulfide: pdb=" SG CYS F 595 " - pdb=" SG CYS F 633 " distance=2.03 Simple disulfide: pdb=" SG CYS F 615 " - pdb=" SG CYS F 621 " distance=2.03 Simple disulfide: pdb=" SG CYS F 623 " - pdb=" SG CYS F 648 " distance=2.02 Simple disulfide: pdb=" SG CYS F 652 " - pdb=" SG CYS F 687 " distance=2.03 Simple disulfide: pdb=" SG CYS F 661 " - pdb=" SG CYS F 683 " distance=2.03 Simple disulfide: pdb=" SG CYS F 665 " - pdb=" SG CYS F 679 " distance=2.03 Simple disulfide: pdb=" SG CYS F 669 " - pdb=" SG CYS F 707 " distance=2.02 Simple disulfide: pdb=" SG CYS F 689 " - pdb=" SG CYS F 701 " distance=2.03 Simple disulfide: pdb=" SG CYS F 709 " - pdb=" SG CYS F 731 " distance=2.03 Simple disulfide: pdb=" SG CYS F 729 " - pdb=" SG CYS F 738 " distance=2.03 Simple disulfide: pdb=" SG CYS f 767 " - pdb=" SG CYS f 808 " distance=2.02 Simple disulfide: pdb=" SG CYS f 776 " - pdb=" SG CYS f 804 " distance=2.02 Simple disulfide: pdb=" SG CYS f 788 " - pdb=" SG CYS f 799 " distance=2.03 Simple disulfide: pdb=" SG CYS f 792 " - pdb=" SG CYS f 827 " distance=2.02 Simple disulfide: pdb=" SG CYS f 810 " - pdb=" SG CYS f 821 " distance=2.03 Simple disulfide: pdb=" SG CYS f 829 " - pdb=" SG CYS f 851 " distance=2.02 Simple disulfide: pdb=" SG CYS f 846 " - pdb=" SG CYS f 863 " distance=2.03 Simple disulfide: pdb=" SG CYS f 849 " - pdb=" SG CYS f 858 " distance=2.03 Simple disulfide: pdb=" SG CYS f 867 " - pdb=" SG CYS f 996 " distance=2.02 Simple disulfide: pdb=" SG CYS f 889 " - pdb=" SG CYS f1031 " distance=2.03 Simple disulfide: pdb=" SG CYS f 898 " - pdb=" SG CYS f 993 " distance=2.03 Simple disulfide: pdb=" SG CYS f 914 " - pdb=" SG CYS f 921 " distance=2.03 Simple disulfide: pdb=" SG CYS f1046 " - pdb=" SG CYS f1089 " distance=2.04 Simple disulfide: pdb=" SG CYS f1060 " - pdb=" SG CYS f1084 " distance=2.03 Simple disulfide: pdb=" SG CYS f1071 " - pdb=" SG CYS f1111 " distance=2.03 Simple disulfide: pdb=" SG CYS f1091 " - pdb=" SG CYS f1099 " distance=2.04 Simple disulfide: pdb=" SG CYS f1097 " - pdb=" SG CYS Y1097 " distance=2.02 Simple disulfide: pdb=" SG CYS f1101 " - pdb=" SG CYS f1126 " distance=2.03 Simple disulfide: pdb=" SG CYS f1130 " - pdb=" SG CYS f1173 " distance=2.02 Simple disulfide: pdb=" SG CYS f1142 " - pdb=" SG CYS Y1142 " distance=2.02 Simple disulfide: pdb=" SG CYS f1149 " - pdb=" SG CYS f1169 " distance=2.03 Simple disulfide: pdb=" SG CYS f1153 " - pdb=" SG CYS f1165 " distance=2.02 Simple disulfide: pdb=" SG CYS f1157 " - pdb=" SG CYS f1196 " distance=2.03 Simple disulfide: pdb=" SG CYS f1177 " - pdb=" SG CYS f1190 " distance=2.03 Simple disulfide: pdb=" SG CYS f1199 " - pdb=" SG CYS f1227 " distance=2.02 Simple disulfide: pdb=" SG CYS f1222 " - pdb=" SG CYS f1237 " distance=2.04 Simple disulfide: pdb=" SG CYS f1225 " - pdb=" SG CYS f1234 " distance=2.03 Simple disulfide: pdb=" SG CYS G 35 " - pdb=" SG CYS G 162 " distance=2.03 Simple disulfide: pdb=" SG CYS G 57 " - pdb=" SG CYS G 200 " distance=2.04 Simple disulfide: pdb=" SG CYS G 65 " - pdb=" SG CYS G 159 " distance=2.02 Simple disulfide: pdb=" SG CYS G 210 " - pdb=" SG CYS G 255 " distance=2.03 Simple disulfide: pdb=" SG CYS G 225 " - pdb=" SG CYS G 250 " distance=2.02 Simple disulfide: pdb=" SG CYS G 237 " - pdb=" SG CYS G 275 " distance=2.03 Simple disulfide: pdb=" SG CYS G 257 " - pdb=" SG CYS G 263 " distance=2.02 Simple disulfide: pdb=" SG CYS G 265 " - pdb=" SG CYS G 291 " distance=2.03 Simple disulfide: pdb=" SG CYS G 295 " - pdb=" SG CYS G 329 " distance=2.02 Simple disulfide: pdb=" SG CYS G 304 " - pdb=" SG CYS G 325 " distance=2.03 Simple disulfide: pdb=" SG CYS G 308 " - pdb=" SG CYS G 321 " distance=2.02 Simple disulfide: pdb=" SG CYS G 312 " - pdb=" SG CYS G 348 " distance=2.03 Simple disulfide: pdb=" SG CYS G 331 " - pdb=" SG CYS G 342 " distance=2.03 Simple disulfide: pdb=" SG CYS G 350 " - pdb=" SG CYS G 372 " distance=2.02 Simple disulfide: pdb=" SG CYS G 367 " - pdb=" SG CYS G 384 " distance=2.03 Simple disulfide: pdb=" SG CYS G 370 " - pdb=" SG CYS G 379 " distance=2.03 Simple disulfide: pdb=" SG CYS G 388 " - pdb=" SG CYS G 524 " distance=2.03 Simple disulfide: pdb=" SG CYS G 410 " - pdb=" SG CYS G 559 " distance=2.03 Simple disulfide: pdb=" SG CYS G 418 " - pdb=" SG CYS G 521 " distance=2.03 Simple disulfide: pdb=" SG CYS G 432 " - pdb=" SG CYS G 440 " distance=2.03 Simple disulfide: pdb=" SG CYS G 570 " - pdb=" SG CYS G 613 " distance=2.03 Simple disulfide: pdb=" SG CYS G 584 " - pdb=" SG CYS G 608 " distance=2.02 Simple disulfide: pdb=" SG CYS G 595 " - pdb=" SG CYS G 633 " distance=2.03 Simple disulfide: pdb=" SG CYS G 615 " - pdb=" SG CYS G 621 " distance=2.03 Simple disulfide: pdb=" SG CYS G 623 " - pdb=" SG CYS G 648 " distance=2.02 Simple disulfide: pdb=" SG CYS G 652 " - pdb=" SG CYS G 687 " distance=2.03 Simple disulfide: pdb=" SG CYS G 661 " - pdb=" SG CYS G 683 " distance=2.03 Simple disulfide: pdb=" SG CYS G 665 " - pdb=" SG CYS G 679 " distance=2.03 Simple disulfide: pdb=" SG CYS G 669 " - pdb=" SG CYS G 707 " distance=2.02 Simple disulfide: pdb=" SG CYS G 689 " - pdb=" SG CYS G 701 " distance=2.03 Simple disulfide: pdb=" SG CYS G 709 " - pdb=" SG CYS G 731 " distance=2.03 Simple disulfide: pdb=" SG CYS G 729 " - pdb=" SG CYS G 738 " distance=2.03 Simple disulfide: pdb=" SG CYS H 35 " - pdb=" SG CYS H 162 " distance=2.03 Simple disulfide: pdb=" SG CYS H 57 " - pdb=" SG CYS H 200 " distance=2.04 Simple disulfide: pdb=" SG CYS H 65 " - pdb=" SG CYS H 159 " distance=2.03 Simple disulfide: pdb=" SG CYS H 210 " - pdb=" SG CYS H 255 " distance=2.02 Simple disulfide: pdb=" SG CYS H 225 " - pdb=" SG CYS H 250 " distance=2.02 Simple disulfide: pdb=" SG CYS H 237 " - pdb=" SG CYS H 275 " distance=2.03 Simple disulfide: pdb=" SG CYS H 257 " - pdb=" SG CYS H 263 " distance=2.02 Simple disulfide: pdb=" SG CYS H 265 " - pdb=" SG CYS H 291 " distance=2.03 Simple disulfide: pdb=" SG CYS H 295 " - pdb=" SG CYS H 329 " distance=2.02 Simple disulfide: pdb=" SG CYS H 304 " - pdb=" SG CYS H 325 " distance=2.03 Simple disulfide: pdb=" SG CYS H 308 " - pdb=" SG CYS H 321 " distance=2.02 Simple disulfide: pdb=" SG CYS H 312 " - pdb=" SG CYS H 348 " distance=2.03 Simple disulfide: pdb=" SG CYS H 331 " - pdb=" SG CYS H 342 " distance=2.03 Simple disulfide: pdb=" SG CYS H 350 " - pdb=" SG CYS H 372 " distance=2.02 Simple disulfide: pdb=" SG CYS H 367 " - pdb=" SG CYS H 384 " distance=2.03 Simple disulfide: pdb=" SG CYS H 370 " - pdb=" SG CYS H 379 " distance=2.03 Simple disulfide: pdb=" SG CYS H 388 " - pdb=" SG CYS H 524 " distance=2.03 Simple disulfide: pdb=" SG CYS H 410 " - pdb=" SG CYS H 559 " distance=2.03 Simple disulfide: pdb=" SG CYS H 418 " - pdb=" SG CYS H 521 " distance=2.03 Simple disulfide: pdb=" SG CYS H 432 " - pdb=" SG CYS H 440 " distance=2.03 Simple disulfide: pdb=" SG CYS H 570 " - pdb=" SG CYS H 613 " distance=2.03 Simple disulfide: pdb=" SG CYS H 584 " - pdb=" SG CYS H 608 " distance=2.02 Simple disulfide: pdb=" SG CYS H 595 " - pdb=" SG CYS H 633 " distance=2.03 Simple disulfide: pdb=" SG CYS H 615 " - pdb=" SG CYS H 621 " distance=2.03 Simple disulfide: pdb=" SG CYS H 623 " - pdb=" SG CYS H 648 " distance=2.02 Simple disulfide: pdb=" SG CYS H 652 " - pdb=" SG CYS H 687 " distance=2.03 Simple disulfide: pdb=" SG CYS H 661 " - pdb=" SG CYS H 683 " distance=2.03 Simple disulfide: pdb=" SG CYS H 665 " - pdb=" SG CYS H 679 " distance=2.03 Simple disulfide: pdb=" SG CYS H 669 " - pdb=" SG CYS H 707 " distance=2.02 Simple disulfide: pdb=" SG CYS H 689 " - pdb=" SG CYS H 701 " distance=2.03 Simple disulfide: pdb=" SG CYS H 709 " - pdb=" SG CYS H 731 " distance=2.03 Simple disulfide: pdb=" SG CYS H 729 " - pdb=" SG CYS H 738 " distance=2.03 Simple disulfide: pdb=" SG CYS I 35 " - pdb=" SG CYS I 162 " distance=2.03 Simple disulfide: pdb=" SG CYS I 57 " - pdb=" SG CYS I 200 " distance=2.04 Simple disulfide: pdb=" SG CYS I 65 " - pdb=" SG CYS I 159 " distance=2.03 Simple disulfide: pdb=" SG CYS I 210 " - pdb=" SG CYS I 255 " distance=2.02 Simple disulfide: pdb=" SG CYS I 225 " - pdb=" SG CYS I 250 " distance=2.02 Simple disulfide: pdb=" SG CYS I 237 " - pdb=" SG CYS I 275 " distance=2.03 Simple disulfide: pdb=" SG CYS I 257 " - pdb=" SG CYS I 263 " distance=2.02 Simple disulfide: pdb=" SG CYS I 265 " - pdb=" SG CYS I 291 " distance=2.03 Simple disulfide: pdb=" SG CYS I 295 " - pdb=" SG CYS I 329 " distance=2.02 Simple disulfide: pdb=" SG CYS I 304 " - pdb=" SG CYS I 325 " distance=2.04 Simple disulfide: pdb=" SG CYS I 308 " - pdb=" SG CYS I 321 " distance=2.02 Simple disulfide: pdb=" SG CYS I 312 " - pdb=" SG CYS I 348 " distance=2.03 Simple disulfide: pdb=" SG CYS I 331 " - pdb=" SG CYS I 342 " distance=2.03 Simple disulfide: pdb=" SG CYS I 350 " - pdb=" SG CYS I 372 " distance=2.02 Simple disulfide: pdb=" SG CYS I 367 " - pdb=" SG CYS I 384 " distance=2.03 Simple disulfide: pdb=" SG CYS I 370 " - pdb=" SG CYS I 379 " distance=2.03 Simple disulfide: pdb=" SG CYS I 388 " - pdb=" SG CYS I 524 " distance=2.03 Simple disulfide: pdb=" SG CYS I 410 " - pdb=" SG CYS I 559 " distance=2.03 Simple disulfide: pdb=" SG CYS I 418 " - pdb=" SG CYS I 521 " distance=2.03 Simple disulfide: pdb=" SG CYS I 432 " - pdb=" SG CYS I 440 " distance=2.03 Simple disulfide: pdb=" SG CYS I 570 " - pdb=" SG CYS I 613 " distance=2.03 Simple disulfide: pdb=" SG CYS I 584 " - pdb=" SG CYS I 608 " distance=2.02 Simple disulfide: pdb=" SG CYS I 595 " - pdb=" SG CYS I 633 " distance=2.03 Simple disulfide: pdb=" SG CYS I 615 " - pdb=" SG CYS I 621 " distance=2.03 Simple disulfide: pdb=" SG CYS I 623 " - pdb=" SG CYS I 648 " distance=2.02 Simple disulfide: pdb=" SG CYS I 652 " - pdb=" SG CYS I 687 " distance=2.03 Simple disulfide: pdb=" SG CYS I 661 " - pdb=" SG CYS I 683 " distance=2.03 Simple disulfide: pdb=" SG CYS I 665 " - pdb=" SG CYS I 679 " distance=2.03 Simple disulfide: pdb=" SG CYS I 669 " - pdb=" SG CYS I 707 " distance=2.02 Simple disulfide: pdb=" SG CYS I 689 " - pdb=" SG CYS I 701 " distance=2.03 Simple disulfide: pdb=" SG CYS I 709 " - pdb=" SG CYS I 731 " distance=2.03 Simple disulfide: pdb=" SG CYS I 729 " - pdb=" SG CYS I 738 " distance=2.03 Simple disulfide: pdb=" SG CYS J 35 " - pdb=" SG CYS J 162 " distance=2.03 Simple disulfide: pdb=" SG CYS J 57 " - pdb=" SG CYS J 200 " distance=2.04 Simple disulfide: pdb=" SG CYS J 65 " - pdb=" SG CYS J 159 " distance=2.03 Simple disulfide: pdb=" SG CYS J 210 " - pdb=" SG CYS J 255 " distance=2.03 Simple disulfide: pdb=" SG CYS J 225 " - pdb=" SG CYS J 250 " distance=2.02 Simple disulfide: pdb=" SG CYS J 237 " - pdb=" SG CYS J 275 " distance=2.03 Simple disulfide: pdb=" SG CYS J 257 " - pdb=" SG CYS J 263 " distance=2.02 Simple disulfide: pdb=" SG CYS J 265 " - pdb=" SG CYS J 291 " distance=2.03 Simple disulfide: pdb=" SG CYS J 295 " - pdb=" SG CYS J 329 " distance=2.02 Simple disulfide: pdb=" SG CYS J 304 " - pdb=" SG CYS J 325 " distance=2.04 Simple disulfide: pdb=" SG CYS J 308 " - pdb=" SG CYS J 321 " distance=2.02 Simple disulfide: pdb=" SG CYS J 312 " - pdb=" SG CYS J 348 " distance=2.03 Simple disulfide: pdb=" SG CYS J 331 " - pdb=" SG CYS J 342 " distance=2.03 Simple disulfide: pdb=" SG CYS J 350 " - pdb=" SG CYS J 372 " distance=2.02 Simple disulfide: pdb=" SG CYS J 367 " - pdb=" SG CYS J 384 " distance=2.03 Simple disulfide: pdb=" SG CYS J 370 " - pdb=" SG CYS J 379 " distance=2.03 Simple disulfide: pdb=" SG CYS J 388 " - pdb=" SG CYS J 524 " distance=2.03 Simple disulfide: pdb=" SG CYS J 410 " - pdb=" SG CYS J 559 " distance=2.03 Simple disulfide: pdb=" SG CYS J 418 " - pdb=" SG CYS J 521 " distance=2.03 Simple disulfide: pdb=" SG CYS J 432 " - pdb=" SG CYS J 440 " distance=2.03 Simple disulfide: pdb=" SG CYS J 570 " - pdb=" SG CYS J 613 " distance=2.03 Simple disulfide: pdb=" SG CYS J 584 " - pdb=" SG CYS J 608 " distance=2.02 Simple disulfide: pdb=" SG CYS J 595 " - pdb=" SG CYS J 633 " distance=2.03 Simple disulfide: pdb=" SG CYS J 615 " - pdb=" SG CYS J 621 " distance=2.03 Simple disulfide: pdb=" SG CYS J 623 " - pdb=" SG CYS J 648 " distance=2.02 Simple disulfide: pdb=" SG CYS J 652 " - pdb=" SG CYS J 687 " distance=2.03 Simple disulfide: pdb=" SG CYS J 661 " - pdb=" SG CYS J 683 " distance=2.03 Simple disulfide: pdb=" SG CYS J 665 " - pdb=" SG CYS J 679 " distance=2.03 Simple disulfide: pdb=" SG CYS J 669 " - pdb=" SG CYS J 707 " distance=2.02 Simple disulfide: pdb=" SG CYS J 689 " - pdb=" SG CYS J 701 " distance=2.03 Simple disulfide: pdb=" SG CYS J 709 " - pdb=" SG CYS J 731 " distance=2.03 Simple disulfide: pdb=" SG CYS J 729 " - pdb=" SG CYS J 738 " distance=2.03 Simple disulfide: pdb=" SG CYS K 35 " - pdb=" SG CYS K 162 " distance=2.03 Simple disulfide: pdb=" SG CYS K 57 " - pdb=" SG CYS K 200 " distance=2.04 Simple disulfide: pdb=" SG CYS K 65 " - pdb=" SG CYS K 159 " distance=2.02 Simple disulfide: pdb=" SG CYS K 210 " - pdb=" SG CYS K 255 " distance=2.03 Simple disulfide: pdb=" SG CYS K 225 " - pdb=" SG CYS K 250 " distance=2.02 Simple disulfide: pdb=" SG CYS K 237 " - pdb=" SG CYS K 275 " distance=2.03 Simple disulfide: pdb=" SG CYS K 257 " - pdb=" SG CYS K 263 " distance=2.03 Simple disulfide: pdb=" SG CYS K 265 " - pdb=" SG CYS K 291 " distance=2.03 Simple disulfide: pdb=" SG CYS K 295 " - pdb=" SG CYS K 329 " distance=2.02 Simple disulfide: pdb=" SG CYS K 304 " - pdb=" SG CYS K 325 " distance=2.03 Simple disulfide: pdb=" SG CYS K 308 " - pdb=" SG CYS K 321 " distance=2.02 Simple disulfide: pdb=" SG CYS K 312 " - pdb=" SG CYS K 348 " distance=2.03 Simple disulfide: pdb=" SG CYS K 331 " - pdb=" SG CYS K 342 " distance=2.03 Simple disulfide: pdb=" SG CYS K 350 " - pdb=" SG CYS K 372 " distance=2.02 Simple disulfide: pdb=" SG CYS K 367 " - pdb=" SG CYS K 384 " distance=2.03 Simple disulfide: pdb=" SG CYS K 370 " - pdb=" SG CYS K 379 " distance=2.03 Simple disulfide: pdb=" SG CYS K 388 " - pdb=" SG CYS K 524 " distance=2.03 Simple disulfide: pdb=" SG CYS K 410 " - pdb=" SG CYS K 559 " distance=2.03 Simple disulfide: pdb=" SG CYS K 418 " - pdb=" SG CYS K 521 " distance=2.03 Simple disulfide: pdb=" SG CYS K 432 " - pdb=" SG CYS K 440 " distance=2.03 Simple disulfide: pdb=" SG CYS K 570 " - pdb=" SG CYS K 613 " distance=2.03 Simple disulfide: pdb=" SG CYS K 584 " - pdb=" SG CYS K 608 " distance=2.02 Simple disulfide: pdb=" SG CYS K 595 " - pdb=" SG CYS K 633 " distance=2.03 Simple disulfide: pdb=" SG CYS K 615 " - pdb=" SG CYS K 621 " distance=2.03 Simple disulfide: pdb=" SG CYS K 623 " - pdb=" SG CYS K 648 " distance=2.02 Simple disulfide: pdb=" SG CYS K 652 " - pdb=" SG CYS K 687 " distance=2.03 Simple disulfide: pdb=" SG CYS K 661 " - pdb=" SG CYS K 683 " distance=2.03 Simple disulfide: pdb=" SG CYS K 665 " - pdb=" SG CYS K 679 " distance=2.03 Simple disulfide: pdb=" SG CYS K 669 " - pdb=" SG CYS K 707 " distance=2.02 Simple disulfide: pdb=" SG CYS K 689 " - pdb=" SG CYS K 701 " distance=2.03 Simple disulfide: pdb=" SG CYS K 709 " - pdb=" SG CYS K 731 " distance=2.03 Simple disulfide: pdb=" SG CYS K 729 " - pdb=" SG CYS K 738 " distance=2.03 Simple disulfide: pdb=" SG CYS L 35 " - pdb=" SG CYS L 162 " distance=2.03 Simple disulfide: pdb=" SG CYS L 57 " - pdb=" SG CYS L 200 " distance=2.04 Simple disulfide: pdb=" SG CYS L 65 " - pdb=" SG CYS L 159 " distance=2.03 Simple disulfide: pdb=" SG CYS L 210 " - pdb=" SG CYS L 255 " distance=2.03 Simple disulfide: pdb=" SG CYS L 225 " - pdb=" SG CYS L 250 " distance=2.02 Simple disulfide: pdb=" SG CYS L 237 " - pdb=" SG CYS L 275 " distance=2.03 Simple disulfide: pdb=" SG CYS L 257 " - pdb=" SG CYS L 263 " distance=2.02 Simple disulfide: pdb=" SG CYS L 265 " - pdb=" SG CYS L 291 " distance=2.03 Simple disulfide: pdb=" SG CYS L 295 " - pdb=" SG CYS L 329 " distance=2.02 Simple disulfide: pdb=" SG CYS L 304 " - pdb=" SG CYS L 325 " distance=2.03 Simple disulfide: pdb=" SG CYS L 308 " - pdb=" SG CYS L 321 " distance=2.02 Simple disulfide: pdb=" SG CYS L 312 " - pdb=" SG CYS L 348 " distance=2.03 Simple disulfide: pdb=" SG CYS L 331 " - pdb=" SG CYS L 342 " distance=2.03 Simple disulfide: pdb=" SG CYS L 350 " - pdb=" SG CYS L 372 " distance=2.02 Simple disulfide: pdb=" SG CYS L 367 " - pdb=" SG CYS L 384 " distance=2.03 Simple disulfide: pdb=" SG CYS L 370 " - pdb=" SG CYS L 379 " distance=2.03 Simple disulfide: pdb=" SG CYS L 388 " - pdb=" SG CYS L 524 " distance=2.03 Simple disulfide: pdb=" SG CYS L 410 " - pdb=" SG CYS L 559 " distance=2.03 Simple disulfide: pdb=" SG CYS L 418 " - pdb=" SG CYS L 521 " distance=2.03 Simple disulfide: pdb=" SG CYS L 432 " - pdb=" SG CYS L 440 " distance=2.03 Simple disulfide: pdb=" SG CYS L 570 " - pdb=" SG CYS L 613 " distance=2.03 Simple disulfide: pdb=" SG CYS L 584 " - pdb=" SG CYS L 608 " distance=2.02 Simple disulfide: pdb=" SG CYS L 595 " - pdb=" SG CYS L 633 " distance=2.03 Simple disulfide: pdb=" SG CYS L 615 " - pdb=" SG CYS L 621 " distance=2.03 Simple disulfide: pdb=" SG CYS L 623 " - pdb=" SG CYS L 648 " distance=2.02 Simple disulfide: pdb=" SG CYS L 652 " - pdb=" SG CYS L 687 " distance=2.03 Simple disulfide: pdb=" SG CYS L 661 " - pdb=" SG CYS L 683 " distance=2.03 Simple disulfide: pdb=" SG CYS L 665 " - pdb=" SG CYS L 679 " distance=2.03 Simple disulfide: pdb=" SG CYS L 669 " - pdb=" SG CYS L 707 " distance=2.02 Simple disulfide: pdb=" SG CYS L 689 " - pdb=" SG CYS L 701 " distance=2.03 Simple disulfide: pdb=" SG CYS L 709 " - pdb=" SG CYS L 731 " distance=2.03 Simple disulfide: pdb=" SG CYS L 729 " - pdb=" SG CYS L 738 " distance=2.03 Simple disulfide: pdb=" SG CYS M 35 " - pdb=" SG CYS M 162 " distance=2.03 Simple disulfide: pdb=" SG CYS M 57 " - pdb=" SG CYS M 200 " distance=2.04 Simple disulfide: pdb=" SG CYS M 65 " - pdb=" SG CYS M 159 " distance=2.03 Simple disulfide: pdb=" SG CYS M 210 " - pdb=" SG CYS M 255 " distance=2.03 Simple disulfide: pdb=" SG CYS M 225 " - pdb=" SG CYS M 250 " distance=2.02 Simple disulfide: pdb=" SG CYS M 237 " - pdb=" SG CYS M 275 " distance=2.03 Simple disulfide: pdb=" SG CYS M 257 " - pdb=" SG CYS M 263 " distance=2.02 Simple disulfide: pdb=" SG CYS M 265 " - pdb=" SG CYS M 291 " distance=2.03 Simple disulfide: pdb=" SG CYS M 295 " - pdb=" SG CYS M 329 " distance=2.02 Simple disulfide: pdb=" SG CYS M 304 " - pdb=" SG CYS M 325 " distance=2.03 Simple disulfide: pdb=" SG CYS M 308 " - pdb=" SG CYS M 321 " distance=2.02 Simple disulfide: pdb=" SG CYS M 312 " - pdb=" SG CYS M 348 " distance=2.02 Simple disulfide: pdb=" SG CYS M 331 " - pdb=" SG CYS M 342 " distance=2.03 Simple disulfide: pdb=" SG CYS M 350 " - pdb=" SG CYS M 372 " distance=2.02 Simple disulfide: pdb=" SG CYS M 367 " - pdb=" SG CYS M 384 " distance=2.03 Simple disulfide: pdb=" SG CYS M 370 " - pdb=" SG CYS M 379 " distance=2.03 Simple disulfide: pdb=" SG CYS M 388 " - pdb=" SG CYS M 524 " distance=2.03 Simple disulfide: pdb=" SG CYS M 410 " - pdb=" SG CYS M 559 " distance=2.03 Simple disulfide: pdb=" SG CYS M 418 " - pdb=" SG CYS M 521 " distance=2.03 Simple disulfide: pdb=" SG CYS M 432 " - pdb=" SG CYS M 440 " distance=2.03 Simple disulfide: pdb=" SG CYS M 570 " - pdb=" SG CYS M 613 " distance=2.03 Simple disulfide: pdb=" SG CYS M 584 " - pdb=" SG CYS M 608 " distance=2.02 Simple disulfide: pdb=" SG CYS M 595 " - pdb=" SG CYS M 633 " distance=2.03 Simple disulfide: pdb=" SG CYS M 615 " - pdb=" SG CYS M 621 " distance=2.03 Simple disulfide: pdb=" SG CYS M 623 " - pdb=" SG CYS M 648 " distance=2.02 Simple disulfide: pdb=" SG CYS M 652 " - pdb=" SG CYS M 687 " distance=2.03 Simple disulfide: pdb=" SG CYS M 661 " - pdb=" SG CYS M 683 " distance=2.03 Simple disulfide: pdb=" SG CYS M 665 " - pdb=" SG CYS M 679 " distance=2.03 Simple disulfide: pdb=" SG CYS M 669 " - pdb=" SG CYS M 707 " distance=2.02 Simple disulfide: pdb=" SG CYS M 689 " - pdb=" SG CYS M 701 " distance=2.03 Simple disulfide: pdb=" SG CYS M 709 " - pdb=" SG CYS M 731 " distance=2.03 Simple disulfide: pdb=" SG CYS M 729 " - pdb=" SG CYS M 738 " distance=2.03 Simple disulfide: pdb=" SG CYS N 35 " - pdb=" SG CYS N 162 " distance=2.03 Simple disulfide: pdb=" SG CYS N 57 " - pdb=" SG CYS N 200 " distance=2.03 Simple disulfide: pdb=" SG CYS N 65 " - pdb=" SG CYS N 159 " distance=2.02 Simple disulfide: pdb=" SG CYS N 210 " - pdb=" SG CYS N 255 " distance=2.03 Simple disulfide: pdb=" SG CYS N 225 " - pdb=" SG CYS N 250 " distance=2.02 Simple disulfide: pdb=" SG CYS N 237 " - pdb=" SG CYS N 275 " distance=2.03 Simple disulfide: pdb=" SG CYS N 257 " - pdb=" SG CYS N 263 " distance=2.02 Simple disulfide: pdb=" SG CYS N 265 " - pdb=" SG CYS N 291 " distance=2.03 Simple disulfide: pdb=" SG CYS N 295 " - pdb=" SG CYS N 329 " distance=2.02 Simple disulfide: pdb=" SG CYS N 304 " - pdb=" SG CYS N 325 " distance=2.03 Simple disulfide: pdb=" SG CYS N 308 " - pdb=" SG CYS N 321 " distance=2.02 Simple disulfide: pdb=" SG CYS N 312 " - pdb=" SG CYS N 348 " distance=2.03 Simple disulfide: pdb=" SG CYS N 331 " - pdb=" SG CYS N 342 " distance=2.03 Simple disulfide: pdb=" SG CYS N 350 " - pdb=" SG CYS N 372 " distance=2.02 Simple disulfide: pdb=" SG CYS N 367 " - pdb=" SG CYS N 384 " distance=2.03 Simple disulfide: pdb=" SG CYS N 370 " - pdb=" SG CYS N 379 " distance=2.03 Simple disulfide: pdb=" SG CYS N 388 " - pdb=" SG CYS N 524 " distance=2.03 Simple disulfide: pdb=" SG CYS N 410 " - pdb=" SG CYS N 559 " distance=2.03 Simple disulfide: pdb=" SG CYS N 418 " - pdb=" SG CYS N 521 " distance=2.03 Simple disulfide: pdb=" SG CYS N 432 " - pdb=" SG CYS N 440 " distance=2.03 Simple disulfide: pdb=" SG CYS N 570 " - pdb=" SG CYS N 613 " distance=2.03 Simple disulfide: pdb=" SG CYS N 584 " - pdb=" SG CYS N 608 " distance=2.02 Simple disulfide: pdb=" SG CYS N 595 " - pdb=" SG CYS N 633 " distance=2.03 Simple disulfide: pdb=" SG CYS N 615 " - pdb=" SG CYS N 621 " distance=2.03 Simple disulfide: pdb=" SG CYS N 623 " - pdb=" SG CYS N 648 " distance=2.02 Simple disulfide: pdb=" SG CYS N 652 " - pdb=" SG CYS N 687 " distance=2.03 Simple disulfide: pdb=" SG CYS N 661 " - pdb=" SG CYS N 683 " distance=2.03 Simple disulfide: pdb=" SG CYS N 665 " - pdb=" SG CYS N 679 " distance=2.03 Simple disulfide: pdb=" SG CYS N 669 " - pdb=" SG CYS N 707 " distance=2.02 Simple disulfide: pdb=" SG CYS N 689 " - pdb=" SG CYS N 701 " distance=2.03 Simple disulfide: pdb=" SG CYS N 709 " - pdb=" SG CYS N 731 " distance=2.03 Simple disulfide: pdb=" SG CYS N 729 " - pdb=" SG CYS N 738 " distance=2.03 Simple disulfide: pdb=" SG CYS O 35 " - pdb=" SG CYS O 162 " distance=2.03 Simple disulfide: pdb=" SG CYS O 57 " - pdb=" SG CYS O 200 " distance=2.04 Simple disulfide: pdb=" SG CYS O 65 " - pdb=" SG CYS O 159 " distance=2.02 Simple disulfide: pdb=" SG CYS O 210 " - pdb=" SG CYS O 255 " distance=2.03 Simple disulfide: pdb=" SG CYS O 225 " - pdb=" SG CYS O 250 " distance=2.02 Simple disulfide: pdb=" SG CYS O 237 " - pdb=" SG CYS O 275 " distance=2.03 Simple disulfide: pdb=" SG CYS O 257 " - pdb=" SG CYS O 263 " distance=2.02 Simple disulfide: pdb=" SG CYS O 265 " - pdb=" SG CYS O 291 " distance=2.03 Simple disulfide: pdb=" SG CYS O 295 " - pdb=" SG CYS O 329 " distance=2.02 Simple disulfide: pdb=" SG CYS O 304 " - pdb=" SG CYS O 325 " distance=2.04 Simple disulfide: pdb=" SG CYS O 308 " - pdb=" SG CYS O 321 " distance=2.02 Simple disulfide: pdb=" SG CYS O 312 " - pdb=" SG CYS O 348 " distance=2.03 Simple disulfide: pdb=" SG CYS O 331 " - pdb=" SG CYS O 342 " distance=2.03 Simple disulfide: pdb=" SG CYS O 350 " - pdb=" SG CYS O 372 " distance=2.02 Simple disulfide: pdb=" SG CYS O 367 " - pdb=" SG CYS O 384 " distance=2.03 Simple disulfide: pdb=" SG CYS O 370 " - pdb=" SG CYS O 379 " distance=2.03 Simple disulfide: pdb=" SG CYS O 388 " - pdb=" SG CYS O 524 " distance=2.03 Simple disulfide: pdb=" SG CYS O 410 " - pdb=" SG CYS O 559 " distance=2.03 Simple disulfide: pdb=" SG CYS O 418 " - pdb=" SG CYS O 521 " distance=2.03 Simple disulfide: pdb=" SG CYS O 432 " - pdb=" SG CYS O 440 " distance=2.03 Simple disulfide: pdb=" SG CYS O 570 " - pdb=" SG CYS O 613 " distance=2.03 Simple disulfide: pdb=" SG CYS O 584 " - pdb=" SG CYS O 608 " distance=2.02 Simple disulfide: pdb=" SG CYS O 595 " - pdb=" SG CYS O 633 " distance=2.03 Simple disulfide: pdb=" SG CYS O 615 " - pdb=" SG CYS O 621 " distance=2.03 Simple disulfide: pdb=" SG CYS O 623 " - pdb=" SG CYS O 648 " distance=2.02 Simple disulfide: pdb=" SG CYS O 652 " - pdb=" SG CYS O 687 " distance=2.03 Simple disulfide: pdb=" SG CYS O 661 " - pdb=" SG CYS O 683 " distance=2.03 Simple disulfide: pdb=" SG CYS O 665 " - pdb=" SG CYS O 679 " distance=2.03 Simple disulfide: pdb=" SG CYS O 669 " - pdb=" SG CYS O 707 " distance=2.02 Simple disulfide: pdb=" SG CYS O 689 " - pdb=" SG CYS O 701 " distance=2.03 Simple disulfide: pdb=" SG CYS O 709 " - pdb=" SG CYS O 731 " distance=2.03 Simple disulfide: pdb=" SG CYS O 729 " - pdb=" SG CYS O 738 " distance=2.02 Simple disulfide: pdb=" SG CYS P 35 " - pdb=" SG CYS P 162 " distance=2.03 Simple disulfide: pdb=" SG CYS P 57 " - pdb=" SG CYS P 200 " distance=2.04 Simple disulfide: pdb=" SG CYS P 65 " - pdb=" SG CYS P 159 " distance=2.03 Simple disulfide: pdb=" SG CYS P 210 " - pdb=" SG CYS P 255 " distance=2.03 Simple disulfide: pdb=" SG CYS P 225 " - pdb=" SG CYS P 250 " distance=2.02 Simple disulfide: pdb=" SG CYS P 237 " - pdb=" SG CYS P 275 " distance=2.03 Simple disulfide: pdb=" SG CYS P 257 " - pdb=" SG CYS P 263 " distance=2.02 Simple disulfide: pdb=" SG CYS P 265 " - pdb=" SG CYS P 291 " distance=2.03 Simple disulfide: pdb=" SG CYS P 295 " - pdb=" SG CYS P 329 " distance=2.02 Simple disulfide: pdb=" SG CYS P 304 " - pdb=" SG CYS P 325 " distance=2.03 Simple disulfide: pdb=" SG CYS P 308 " - pdb=" SG CYS P 321 " distance=2.02 Simple disulfide: pdb=" SG CYS P 312 " - pdb=" SG CYS P 348 " distance=2.02 Simple disulfide: pdb=" SG CYS P 331 " - pdb=" SG CYS P 342 " distance=2.03 Simple disulfide: pdb=" SG CYS P 350 " - pdb=" SG CYS P 372 " distance=2.02 Simple disulfide: pdb=" SG CYS P 367 " - pdb=" SG CYS P 384 " distance=2.03 Simple disulfide: pdb=" SG CYS P 370 " - pdb=" SG CYS P 379 " distance=2.03 Simple disulfide: pdb=" SG CYS P 388 " - pdb=" SG CYS P 524 " distance=2.03 Simple disulfide: pdb=" SG CYS P 410 " - pdb=" SG CYS P 559 " distance=2.03 Simple disulfide: pdb=" SG CYS P 418 " - pdb=" SG CYS P 521 " distance=2.03 Simple disulfide: pdb=" SG CYS P 432 " - pdb=" SG CYS P 440 " distance=2.03 Simple disulfide: pdb=" SG CYS P 570 " - pdb=" SG CYS P 613 " distance=2.03 Simple disulfide: pdb=" SG CYS P 584 " - pdb=" SG CYS P 608 " distance=2.02 Simple disulfide: pdb=" SG CYS P 595 " - pdb=" SG CYS P 633 " distance=2.03 Simple disulfide: pdb=" SG CYS P 615 " - pdb=" SG CYS P 621 " distance=2.03 Simple disulfide: pdb=" SG CYS P 623 " - pdb=" SG CYS P 648 " distance=2.02 Simple disulfide: pdb=" SG CYS P 652 " - pdb=" SG CYS P 687 " distance=2.03 Simple disulfide: pdb=" SG CYS P 661 " - pdb=" SG CYS P 683 " distance=2.03 Simple disulfide: pdb=" SG CYS P 665 " - pdb=" SG CYS P 679 " distance=2.03 Simple disulfide: pdb=" SG CYS P 669 " - pdb=" SG CYS P 707 " distance=2.02 Simple disulfide: pdb=" SG CYS P 689 " - pdb=" SG CYS P 701 " distance=2.03 Simple disulfide: pdb=" SG CYS P 709 " - pdb=" SG CYS P 731 " distance=2.03 Simple disulfide: pdb=" SG CYS P 729 " - pdb=" SG CYS P 738 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 35 " - pdb=" SG CYS Q 162 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 57 " - pdb=" SG CYS Q 200 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 65 " - pdb=" SG CYS Q 159 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 210 " - pdb=" SG CYS Q 255 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 225 " - pdb=" SG CYS Q 250 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 237 " - pdb=" SG CYS Q 275 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 257 " - pdb=" SG CYS Q 263 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 265 " - pdb=" SG CYS Q 291 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 295 " - pdb=" SG CYS Q 329 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 304 " - pdb=" SG CYS Q 325 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 308 " - pdb=" SG CYS Q 321 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 312 " - pdb=" SG CYS Q 348 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 331 " - pdb=" SG CYS Q 342 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 350 " - pdb=" SG CYS Q 372 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 367 " - pdb=" SG CYS Q 384 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 370 " - pdb=" SG CYS Q 379 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 388 " - pdb=" SG CYS Q 524 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 410 " - pdb=" SG CYS Q 559 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 418 " - pdb=" SG CYS Q 521 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 432 " - pdb=" SG CYS Q 440 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 570 " - pdb=" SG CYS Q 613 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 584 " - pdb=" SG CYS Q 608 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 595 " - pdb=" SG CYS Q 633 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 615 " - pdb=" SG CYS Q 621 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 623 " - pdb=" SG CYS Q 648 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 652 " - pdb=" SG CYS Q 687 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 661 " - pdb=" SG CYS Q 683 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 665 " - pdb=" SG CYS Q 679 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 669 " - pdb=" SG CYS Q 707 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 689 " - pdb=" SG CYS Q 701 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 709 " - pdb=" SG CYS Q 731 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 729 " - pdb=" SG CYS Q 738 " distance=2.03 Simple disulfide: pdb=" SG CYS R 35 " - pdb=" SG CYS R 162 " distance=2.03 Simple disulfide: pdb=" SG CYS R 57 " - pdb=" SG CYS R 200 " distance=2.04 Simple disulfide: pdb=" SG CYS R 65 " - pdb=" SG CYS R 159 " distance=2.03 Simple disulfide: pdb=" SG CYS R 210 " - pdb=" SG CYS R 255 " distance=2.03 Simple disulfide: pdb=" SG CYS R 225 " - pdb=" SG CYS R 250 " distance=2.02 Simple disulfide: pdb=" SG CYS R 237 " - pdb=" SG CYS R 275 " distance=2.03 Simple disulfide: pdb=" SG CYS R 257 " - pdb=" SG CYS R 263 " distance=2.02 Simple disulfide: pdb=" SG CYS R 265 " - pdb=" SG CYS R 291 " distance=2.03 Simple disulfide: pdb=" SG CYS R 295 " - pdb=" SG CYS R 329 " distance=2.02 Simple disulfide: pdb=" SG CYS R 304 " - pdb=" SG CYS R 325 " distance=2.04 Simple disulfide: pdb=" SG CYS R 308 " - pdb=" SG CYS R 321 " distance=2.02 Simple disulfide: pdb=" SG CYS R 312 " - pdb=" SG CYS R 348 " distance=2.03 Simple disulfide: pdb=" SG CYS R 331 " - pdb=" SG CYS R 342 " distance=2.03 Simple disulfide: pdb=" SG CYS R 350 " - pdb=" SG CYS R 372 " distance=2.02 Simple disulfide: pdb=" SG CYS R 367 " - pdb=" SG CYS R 384 " distance=2.03 Simple disulfide: pdb=" SG CYS R 370 " - pdb=" SG CYS R 379 " distance=2.03 Simple disulfide: pdb=" SG CYS R 388 " - pdb=" SG CYS R 524 " distance=2.03 Simple disulfide: pdb=" SG CYS R 410 " - pdb=" SG CYS R 559 " distance=2.03 Simple disulfide: pdb=" SG CYS R 418 " - pdb=" SG CYS R 521 " distance=2.03 Simple disulfide: pdb=" SG CYS R 432 " - pdb=" SG CYS R 440 " distance=2.03 Simple disulfide: pdb=" SG CYS R 570 " - pdb=" SG CYS R 613 " distance=2.03 Simple disulfide: pdb=" SG CYS R 584 " - pdb=" SG CYS R 608 " distance=2.02 Simple disulfide: pdb=" SG CYS R 595 " - pdb=" SG CYS R 633 " distance=2.03 Simple disulfide: pdb=" SG CYS R 615 " - pdb=" SG CYS R 621 " distance=2.03 Simple disulfide: pdb=" SG CYS R 623 " - pdb=" SG CYS R 648 " distance=2.02 Simple disulfide: pdb=" SG CYS R 652 " - pdb=" SG CYS R 687 " distance=2.03 Simple disulfide: pdb=" SG CYS R 661 " - pdb=" SG CYS R 683 " distance=2.03 Simple disulfide: pdb=" SG CYS R 665 " - pdb=" SG CYS R 679 " distance=2.03 Simple disulfide: pdb=" SG CYS R 669 " - pdb=" SG CYS R 707 " distance=2.02 Simple disulfide: pdb=" SG CYS R 689 " - pdb=" SG CYS R 701 " distance=2.03 Simple disulfide: pdb=" SG CYS R 709 " - pdb=" SG CYS R 731 " distance=2.03 Simple disulfide: pdb=" SG CYS R 729 " - pdb=" SG CYS R 738 " distance=2.03 Simple disulfide: pdb=" SG CYS S 767 " - pdb=" SG CYS S 808 " distance=2.02 Simple disulfide: pdb=" SG CYS S 776 " - pdb=" SG CYS S 804 " distance=2.03 Simple disulfide: pdb=" SG CYS S 788 " - pdb=" SG CYS S 799 " distance=2.02 Simple disulfide: pdb=" SG CYS S 792 " - pdb=" SG CYS S 827 " distance=2.03 Simple disulfide: pdb=" SG CYS S 810 " - pdb=" SG CYS S 821 " distance=2.03 Simple disulfide: pdb=" SG CYS S 829 " - pdb=" SG CYS S 851 " distance=2.03 Simple disulfide: pdb=" SG CYS S 846 " - pdb=" SG CYS S 863 " distance=2.04 Simple disulfide: pdb=" SG CYS S 849 " - pdb=" SG CYS S 858 " distance=2.03 Simple disulfide: pdb=" SG CYS S 867 " - pdb=" SG CYS S 996 " distance=2.02 Simple disulfide: pdb=" SG CYS S 889 " - pdb=" SG CYS S1031 " distance=2.03 Simple disulfide: pdb=" SG CYS S 898 " - pdb=" SG CYS S 993 " distance=2.03 Simple disulfide: pdb=" SG CYS S 914 " - pdb=" SG CYS S 921 " distance=2.03 Simple disulfide: pdb=" SG CYS S1046 " - pdb=" SG CYS S1089 " distance=2.03 Simple disulfide: pdb=" SG CYS S1060 " - pdb=" SG CYS S1084 " distance=2.03 Simple disulfide: pdb=" SG CYS S1071 " - pdb=" SG CYS S1111 " distance=2.02 Simple disulfide: pdb=" SG CYS S1091 " - pdb=" SG CYS S1099 " distance=2.04 Simple disulfide: pdb=" SG CYS S1097 " - pdb=" SG CYS Z1097 " distance=2.02 Simple disulfide: pdb=" SG CYS S1101 " - pdb=" SG CYS S1126 " distance=2.03 Simple disulfide: pdb=" SG CYS S1130 " - pdb=" SG CYS S1173 " distance=2.02 Simple disulfide: pdb=" SG CYS S1142 " - pdb=" SG CYS Z1142 " distance=2.02 Simple disulfide: pdb=" SG CYS S1149 " - pdb=" SG CYS S1169 " distance=2.03 Simple disulfide: pdb=" SG CYS S1153 " - pdb=" SG CYS S1165 " distance=2.03 Simple disulfide: pdb=" SG CYS S1157 " - pdb=" SG CYS S1196 " distance=2.03 Simple disulfide: pdb=" SG CYS S1177 " - pdb=" SG CYS S1190 " distance=2.03 Simple disulfide: pdb=" SG CYS S1199 " - pdb=" SG CYS S1227 " distance=2.02 Simple disulfide: pdb=" SG CYS S1222 " - pdb=" SG CYS S1237 " distance=2.04 Simple disulfide: pdb=" SG CYS S1225 " - pdb=" SG CYS S1234 " distance=2.03 Simple disulfide: pdb=" SG CYS T 767 " - pdb=" SG CYS T 808 " distance=2.02 Simple disulfide: pdb=" SG CYS T 776 " - pdb=" SG CYS T 804 " distance=2.02 Simple disulfide: pdb=" SG CYS T 788 " - pdb=" SG CYS T 799 " distance=2.03 Simple disulfide: pdb=" SG CYS T 792 " - pdb=" SG CYS T 827 " distance=2.02 Simple disulfide: pdb=" SG CYS T 810 " - pdb=" SG CYS T 821 " distance=2.03 Simple disulfide: pdb=" SG CYS T 829 " - pdb=" SG CYS T 851 " distance=2.03 Simple disulfide: pdb=" SG CYS T 846 " - pdb=" SG CYS T 863 " distance=2.03 Simple disulfide: pdb=" SG CYS T 849 " - pdb=" SG CYS T 858 " distance=2.03 Simple disulfide: pdb=" SG CYS T 867 " - pdb=" SG CYS T 996 " distance=2.02 Simple disulfide: pdb=" SG CYS T 889 " - pdb=" SG CYS T1031 " distance=2.03 Simple disulfide: pdb=" SG CYS T 898 " - pdb=" SG CYS T 993 " distance=2.03 Simple disulfide: pdb=" SG CYS T 914 " - pdb=" SG CYS T 921 " distance=2.03 Simple disulfide: pdb=" SG CYS T1046 " - pdb=" SG CYS T1089 " distance=2.04 Simple disulfide: pdb=" SG CYS T1060 " - pdb=" SG CYS T1084 " distance=2.03 Simple disulfide: pdb=" SG CYS T1071 " - pdb=" SG CYS T1111 " distance=2.02 Simple disulfide: pdb=" SG CYS T1091 " - pdb=" SG CYS T1099 " distance=2.04 Simple disulfide: pdb=" SG CYS T1101 " - pdb=" SG CYS T1126 " distance=2.03 Simple disulfide: pdb=" SG CYS T1130 " - pdb=" SG CYS T1173 " distance=2.02 Simple disulfide: pdb=" SG CYS T1149 " - pdb=" SG CYS T1169 " distance=2.03 Simple disulfide: pdb=" SG CYS T1153 " - pdb=" SG CYS T1165 " distance=2.02 Simple disulfide: pdb=" SG CYS T1157 " - pdb=" SG CYS T1196 " distance=2.03 Simple disulfide: pdb=" SG CYS T1177 " - pdb=" SG CYS T1190 " distance=2.03 Simple disulfide: pdb=" SG CYS T1199 " - pdb=" SG CYS T1227 " distance=2.02 Simple disulfide: pdb=" SG CYS T1222 " - pdb=" SG CYS T1237 " distance=2.03 Simple disulfide: pdb=" SG CYS T1225 " - pdb=" SG CYS T1234 " distance=2.03 Simple disulfide: pdb=" SG CYS U 767 " - pdb=" SG CYS U 808 " distance=2.02 Simple disulfide: pdb=" SG CYS U 776 " - pdb=" SG CYS U 804 " distance=2.03 Simple disulfide: pdb=" SG CYS U 788 " - pdb=" SG CYS U 799 " distance=2.02 Simple disulfide: pdb=" SG CYS U 792 " - pdb=" SG CYS U 827 " distance=2.03 Simple disulfide: pdb=" SG CYS U 810 " - pdb=" SG CYS U 821 " distance=2.03 Simple disulfide: pdb=" SG CYS U 829 " - pdb=" SG CYS U 851 " distance=2.03 Simple disulfide: pdb=" SG CYS U 846 " - pdb=" SG CYS U 863 " distance=2.03 Simple disulfide: pdb=" SG CYS U 849 " - pdb=" SG CYS U 858 " distance=2.03 Simple disulfide: pdb=" SG CYS U 867 " - pdb=" SG CYS U 996 " distance=2.02 Simple disulfide: pdb=" SG CYS U 889 " - pdb=" SG CYS U1031 " distance=2.03 Simple disulfide: pdb=" SG CYS U 898 " - pdb=" SG CYS U 993 " distance=2.03 Simple disulfide: pdb=" SG CYS U 914 " - pdb=" SG CYS U 921 " distance=2.03 Simple disulfide: pdb=" SG CYS U1046 " - pdb=" SG CYS U1089 " distance=2.04 Simple disulfide: pdb=" SG CYS U1060 " - pdb=" SG CYS U1084 " distance=2.03 Simple disulfide: pdb=" SG CYS U1071 " - pdb=" SG CYS U1111 " distance=2.02 Simple disulfide: pdb=" SG CYS U1091 " - pdb=" SG CYS U1099 " distance=2.04 Simple disulfide: pdb=" SG CYS U1101 " - pdb=" SG CYS U1126 " distance=2.03 Simple disulfide: pdb=" SG CYS U1130 " - pdb=" SG CYS U1173 " distance=2.02 Simple disulfide: pdb=" SG CYS U1149 " - pdb=" SG CYS U1169 " distance=2.03 Simple disulfide: pdb=" SG CYS U1153 " - pdb=" SG CYS U1165 " distance=2.02 Simple disulfide: pdb=" SG CYS U1157 " - pdb=" SG CYS U1196 " distance=2.03 Simple disulfide: pdb=" SG CYS U1177 " - pdb=" SG CYS U1190 " distance=2.03 Simple disulfide: pdb=" SG CYS U1199 " - pdb=" SG CYS U1227 " distance=2.02 Simple disulfide: pdb=" SG CYS U1222 " - pdb=" SG CYS U1237 " distance=2.04 Simple disulfide: pdb=" SG CYS U1225 " - pdb=" SG CYS U1234 " distance=2.03 Simple disulfide: pdb=" SG CYS V 767 " - pdb=" SG CYS V 808 " distance=2.02 Simple disulfide: pdb=" SG CYS V 776 " - pdb=" SG CYS V 804 " distance=2.02 Simple disulfide: pdb=" SG CYS V 788 " - pdb=" SG CYS V 799 " distance=2.03 Simple disulfide: pdb=" SG CYS V 792 " - pdb=" SG CYS V 827 " distance=2.02 Simple disulfide: pdb=" SG CYS V 810 " - pdb=" SG CYS V 821 " distance=2.03 Simple disulfide: pdb=" SG CYS V 829 " - pdb=" SG CYS V 851 " distance=2.03 Simple disulfide: pdb=" SG CYS V 846 " - pdb=" SG CYS V 863 " distance=2.03 Simple disulfide: pdb=" SG CYS V 849 " - pdb=" SG CYS V 858 " distance=2.03 Simple disulfide: pdb=" SG CYS V 867 " - pdb=" SG CYS V 996 " distance=2.02 Simple disulfide: pdb=" SG CYS V 889 " - pdb=" SG CYS V1031 " distance=2.03 Simple disulfide: pdb=" SG CYS V 898 " - pdb=" SG CYS V 993 " distance=2.03 Simple disulfide: pdb=" SG CYS V 914 " - pdb=" SG CYS V 921 " distance=2.03 Simple disulfide: pdb=" SG CYS V1046 " - pdb=" SG CYS V1089 " distance=2.04 Simple disulfide: pdb=" SG CYS V1060 " - pdb=" SG CYS V1084 " distance=2.03 Simple disulfide: pdb=" SG CYS V1071 " - pdb=" SG CYS V1111 " distance=2.02 Simple disulfide: pdb=" SG CYS V1091 " - pdb=" SG CYS V1099 " distance=2.04 Simple disulfide: pdb=" SG CYS V1101 " - pdb=" SG CYS V1126 " distance=2.03 Simple disulfide: pdb=" SG CYS V1130 " - pdb=" SG CYS V1173 " distance=2.03 Simple disulfide: pdb=" SG CYS V1149 " - pdb=" SG CYS V1169 " distance=2.03 Simple disulfide: pdb=" SG CYS V1153 " - pdb=" SG CYS V1165 " distance=2.02 Simple disulfide: pdb=" SG CYS V1157 " - pdb=" SG CYS V1196 " distance=2.03 Simple disulfide: pdb=" SG CYS V1177 " - pdb=" SG CYS V1190 " distance=2.03 Simple disulfide: pdb=" SG CYS V1199 " - pdb=" SG CYS V1227 " distance=2.02 Simple disulfide: pdb=" SG CYS V1222 " - pdb=" SG CYS V1237 " distance=2.04 Simple disulfide: pdb=" SG CYS V1225 " - pdb=" SG CYS V1234 " distance=2.03 Simple disulfide: pdb=" SG CYS W 767 " - pdb=" SG CYS W 808 " distance=2.02 Simple disulfide: pdb=" SG CYS W 776 " - pdb=" SG CYS W 804 " distance=2.02 Simple disulfide: pdb=" SG CYS W 788 " - pdb=" SG CYS W 799 " distance=2.03 Simple disulfide: pdb=" SG CYS W 792 " - pdb=" SG CYS W 827 " distance=2.02 Simple disulfide: pdb=" SG CYS W 810 " - pdb=" SG CYS W 821 " distance=2.03 Simple disulfide: pdb=" SG CYS W 829 " - pdb=" SG CYS W 851 " distance=2.03 Simple disulfide: pdb=" SG CYS W 846 " - pdb=" SG CYS W 863 " distance=2.03 Simple disulfide: pdb=" SG CYS W 849 " - pdb=" SG CYS W 858 " distance=2.03 Simple disulfide: pdb=" SG CYS W 867 " - pdb=" SG CYS W 996 " distance=2.03 Simple disulfide: pdb=" SG CYS W 889 " - pdb=" SG CYS W1031 " distance=2.03 Simple disulfide: pdb=" SG CYS W 898 " - pdb=" SG CYS W 993 " distance=2.03 Simple disulfide: pdb=" SG CYS W 914 " - pdb=" SG CYS W 921 " distance=2.03 Simple disulfide: pdb=" SG CYS W1046 " - pdb=" SG CYS W1089 " distance=2.03 Simple disulfide: pdb=" SG CYS W1060 " - pdb=" SG CYS W1084 " distance=2.03 Simple disulfide: pdb=" SG CYS W1071 " - pdb=" SG CYS W1111 " distance=2.02 Simple disulfide: pdb=" SG CYS W1091 " - pdb=" SG CYS W1099 " distance=2.04 Simple disulfide: pdb=" SG CYS W1101 " - pdb=" SG CYS W1126 " distance=2.03 Simple disulfide: pdb=" SG CYS W1130 " - pdb=" SG CYS W1173 " distance=2.03 Simple disulfide: pdb=" SG CYS W1149 " - pdb=" SG CYS W1169 " distance=2.03 Simple disulfide: pdb=" SG CYS W1153 " - pdb=" SG CYS W1165 " distance=2.03 Simple disulfide: pdb=" SG CYS W1157 " - pdb=" SG CYS W1196 " distance=2.03 Simple disulfide: pdb=" SG CYS W1177 " - pdb=" SG CYS W1190 " distance=2.03 Simple disulfide: pdb=" SG CYS W1199 " - pdb=" SG CYS W1227 " distance=2.02 Simple disulfide: pdb=" SG CYS W1222 " - pdb=" SG CYS W1237 " distance=2.04 Simple disulfide: pdb=" SG CYS W1225 " - pdb=" SG CYS W1234 " distance=2.03 Simple disulfide: pdb=" SG CYS X 767 " - pdb=" SG CYS X 808 " distance=2.02 Simple disulfide: pdb=" SG CYS X 776 " - pdb=" SG CYS X 804 " distance=2.02 Simple disulfide: pdb=" SG CYS X 788 " - pdb=" SG CYS X 799 " distance=2.02 Simple disulfide: pdb=" SG CYS X 792 " - pdb=" SG CYS X 827 " distance=2.03 Simple disulfide: pdb=" SG CYS X 810 " - pdb=" SG CYS X 821 " distance=2.03 Simple disulfide: pdb=" SG CYS X 829 " - pdb=" SG CYS X 851 " distance=2.02 Simple disulfide: pdb=" SG CYS X 846 " - pdb=" SG CYS X 863 " distance=2.03 Simple disulfide: pdb=" SG CYS X 849 " - pdb=" SG CYS X 858 " distance=2.03 Simple disulfide: pdb=" SG CYS X 867 " - pdb=" SG CYS X 996 " distance=2.03 Simple disulfide: pdb=" SG CYS X 889 " - pdb=" SG CYS X1031 " distance=2.03 Simple disulfide: pdb=" SG CYS X 898 " - pdb=" SG CYS X 993 " distance=2.03 Simple disulfide: pdb=" SG CYS X 914 " - pdb=" SG CYS X 921 " distance=2.03 Simple disulfide: pdb=" SG CYS X1046 " - pdb=" SG CYS X1089 " distance=2.04 Simple disulfide: pdb=" SG CYS X1060 " - pdb=" SG CYS X1084 " distance=2.03 Simple disulfide: pdb=" SG CYS X1071 " - pdb=" SG CYS X1111 " distance=2.02 Simple disulfide: pdb=" SG CYS X1091 " - pdb=" SG CYS X1099 " distance=2.04 Simple disulfide: pdb=" SG CYS X1101 " - pdb=" SG CYS X1126 " distance=2.03 Simple disulfide: pdb=" SG CYS X1130 " - pdb=" SG CYS X1173 " distance=2.03 Simple disulfide: pdb=" SG CYS X1149 " - pdb=" SG CYS X1169 " distance=2.03 Simple disulfide: pdb=" SG CYS X1153 " - pdb=" SG CYS X1165 " distance=2.02 Simple disulfide: pdb=" SG CYS X1157 " - pdb=" SG CYS X1196 " distance=2.03 Simple disulfide: pdb=" SG CYS X1177 " - pdb=" SG CYS X1190 " distance=2.03 Simple disulfide: pdb=" SG CYS X1199 " - pdb=" SG CYS X1227 " distance=2.02 Simple disulfide: pdb=" SG CYS X1222 " - pdb=" SG CYS X1237 " distance=2.03 Simple disulfide: pdb=" SG CYS X1225 " - pdb=" SG CYS X1234 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 767 " - pdb=" SG CYS Y 808 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 776 " - pdb=" SG CYS Y 804 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 788 " - pdb=" SG CYS Y 799 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 792 " - pdb=" SG CYS Y 827 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 810 " - pdb=" SG CYS Y 821 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 829 " - pdb=" SG CYS Y 851 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 846 " - pdb=" SG CYS Y 863 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 849 " - pdb=" SG CYS Y 858 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 867 " - pdb=" SG CYS Y 996 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 889 " - pdb=" SG CYS Y1031 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 898 " - pdb=" SG CYS Y 993 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 914 " - pdb=" SG CYS Y 921 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1046 " - pdb=" SG CYS Y1089 " distance=2.04 Simple disulfide: pdb=" SG CYS Y1060 " - pdb=" SG CYS Y1084 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1071 " - pdb=" SG CYS Y1111 " distance=2.02 Simple disulfide: pdb=" SG CYS Y1091 " - pdb=" SG CYS Y1099 " distance=2.04 Simple disulfide: pdb=" SG CYS Y1101 " - pdb=" SG CYS Y1126 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1130 " - pdb=" SG CYS Y1173 " distance=2.02 Simple disulfide: pdb=" SG CYS Y1149 " - pdb=" SG CYS Y1169 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1153 " - pdb=" SG CYS Y1165 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1157 " - pdb=" SG CYS Y1196 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1177 " - pdb=" SG CYS Y1190 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1199 " - pdb=" SG CYS Y1227 " distance=2.02 Simple disulfide: pdb=" SG CYS Y1222 " - pdb=" SG CYS Y1237 " distance=2.03 Simple disulfide: pdb=" SG CYS Y1225 " - pdb=" SG CYS Y1234 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 767 " - pdb=" SG CYS Z 808 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 776 " - pdb=" SG CYS Z 804 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 788 " - pdb=" SG CYS Z 799 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 792 " - pdb=" SG CYS Z 827 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 810 " - pdb=" SG CYS Z 821 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 829 " - pdb=" SG CYS Z 851 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 846 " - pdb=" SG CYS Z 863 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 849 " - pdb=" SG CYS Z 858 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 867 " - pdb=" SG CYS Z 996 " distance=2.02 Simple disulfide: pdb=" SG CYS Z 889 " - pdb=" SG CYS Z1031 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 898 " - pdb=" SG CYS Z 993 " distance=2.03 Simple disulfide: pdb=" SG CYS Z 914 " - pdb=" SG CYS Z 921 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1046 " - pdb=" SG CYS Z1089 " distance=2.04 Simple disulfide: pdb=" SG CYS Z1060 " - pdb=" SG CYS Z1084 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1071 " - pdb=" SG CYS Z1111 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1091 " - pdb=" SG CYS Z1099 " distance=2.04 Simple disulfide: pdb=" SG CYS Z1101 " - pdb=" SG CYS Z1126 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1130 " - pdb=" SG CYS Z1173 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1149 " - pdb=" SG CYS Z1169 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1153 " - pdb=" SG CYS Z1165 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1157 " - pdb=" SG CYS Z1196 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1177 " - pdb=" SG CYS Z1190 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1199 " - pdb=" SG CYS Z1227 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1222 " - pdb=" SG CYS Z1237 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1225 " - pdb=" SG CYS Z1234 " distance=2.03 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 Atom "HETATMA0YUW O5 NAG a1302 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A 801 " - " ASN A 99 " " NAG A 802 " - " ASN A 156 " " NAG B 801 " - " ASN B 99 " " NAG B 802 " - " ASN B 156 " " NAG C1301 " - " ASN C 857 " " NAG C1302 " - " ASN C1147 " " NAG D1301 " - " ASN D 857 " " NAG D1302 " - " ASN D1147 " " NAG E 801 " - " ASN E 99 " " NAG E 802 " - " ASN E 156 " " NAG F 801 " - " ASN F 99 " " NAG F 802 " - " ASN F 156 " " NAG G 801 " - " ASN G 99 " " NAG G 802 " - " ASN G 156 " " NAG I 801 " - " ASN I 99 " " NAG I 802 " - " ASN I 156 " " NAG L 801 " - " ASN L 99 " " NAG L 802 " - " ASN L 156 " " NAG M 801 " - " ASN M 99 " " NAG M 802 " - " ASN M 156 " " NAG N 801 " - " ASN N 156 " " NAG N 804 " - " ASN N 99 " " NAG O 801 " - " ASN O 99 " " NAG O 802 " - " ASN O 156 " " NAG P 801 " - " ASN P 99 " " NAG P 802 " - " ASN P 156 " " NAG S1301 " - " ASN S 857 " " NAG S1302 " - " ASN S1147 " " NAG T1301 " - " ASN T 857 " " NAG T1302 " - " ASN T1147 " " NAG U1302 " - " ASN U 857 " " NAG U1303 " - " ASN U1147 " " NAG V1301 " - " ASN V 857 " " NAG W1301 " - " ASN W 857 " " NAG W1302 " - " ASN W1147 " " NAG Z1301 " - " ASN Z 857 " " NAG Z1302 " - " ASN Z1147 " " NAG a1301 " - " ASN a 857 " " NAG a1302 " - " ASN a1147 " " NAG b1301 " - " ASN b 857 " " NAG b1302 " - " ASN b1147 " " NAG d1301 " - " ASN d1147 " Time building additional restraints: 48.32 Conformation dependent library (CDL) restraints added in 28.1 seconds 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35072 Finding SS restraints... Secondary structure from input PDB file: 511 helices and 396 sheets defined 21.2% alpha, 15.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.68 Creating SS restraints... Processing helix chain 'A' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY A 117 " --> pdb=" O ALA A 114 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 155 Processing helix chain 'A' and resid 185 through 191 Processing helix chain 'A' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN A 211 " --> pdb=" O SER A 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE A 212 " --> pdb=" O SER A 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 208 through 212' Processing helix chain 'A' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN A 218 " --> pdb=" O GLY A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 231 removed outlier: 4.192A pdb=" N CYS A 225 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LEU A 228 " --> pdb=" O GLN A 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 235 Processing helix chain 'A' and resid 242 through 252 removed outlier: 4.687A pdb=" N PHE A 246 " --> pdb=" O ASP A 242 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU A 251 " --> pdb=" O VAL A 247 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LYS A 252 " --> pdb=" O ALA A 248 " (cutoff:3.500A) Processing helix chain 'A' and resid 261 through 263 No H-bonds generated for 'chain 'A' and resid 261 through 263' Processing helix chain 'A' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR A 271 " --> pdb=" O ALA A 267 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG A 273 " --> pdb=" O LEU A 269 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU A 278 " --> pdb=" O THR A 274 " (cutoff:3.500A) Processing helix chain 'A' and resid 285 through 290 removed outlier: 3.664A pdb=" N SER A 289 " --> pdb=" O TRP A 285 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA A 290 " --> pdb=" O THR A 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 285 through 290' Processing helix chain 'A' and resid 344 through 348 Processing helix chain 'A' and resid 514 through 517 Processing helix chain 'A' and resid 531 through 535 removed outlier: 3.708A pdb=" N ASP A 534 " --> pdb=" O GLN A 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE A 535 " --> pdb=" O GLY A 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 531 through 535' Processing helix chain 'A' and resid 545 through 550 Processing helix chain 'A' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS A 554 " --> pdb=" O ASN A 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 551 through 554' Processing helix chain 'A' and resid 568 through 574 Proline residue: A 574 - end of helix Processing helix chain 'A' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE A 579 " --> pdb=" O ARG A 575 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU A 581 " --> pdb=" O THR A 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU A 582 " --> pdb=" O ARG A 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS A 584 " --> pdb=" O SER A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR A 588 " --> pdb=" O CYS A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA A 594 " --> pdb=" O THR A 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS A 596 " --> pdb=" O GLU A 593 " (cutoff:3.500A) Processing helix chain 'A' and resid 601 through 613 removed outlier: 3.703A pdb=" N CYS A 613 " --> pdb=" O ARG A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 617 through 635 removed outlier: 3.675A pdb=" N CYS A 621 " --> pdb=" O ASP A 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA A 627 " --> pdb=" O CYS A 623 " (cutoff:3.500A) Processing helix chain 'A' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER A 673 " --> pdb=" O CYS A 669 " (cutoff:3.500A) Processing helix chain 'a' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS a 952 " --> pdb=" O ASP a 949 " (cutoff:3.500A) Processing helix chain 'a' and resid 1017 through 1024 removed outlier: 3.845A pdb=" N ASN a1023 " --> pdb=" O VAL a1019 " (cutoff:3.500A) Processing helix chain 'a' and resid 1049 through 1061 Processing helix chain 'a' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP a1066 " --> pdb=" O LEU a1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL a1067 " --> pdb=" O THR a1064 " (cutoff:3.500A) Processing helix chain 'a' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS a1073 " --> pdb=" O GLN a1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU a1074 " --> pdb=" O ASP a1070 " (cutoff:3.500A) Processing helix chain 'a' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL a1083 " --> pdb=" O PRO a1079 " (cutoff:3.500A) Processing helix chain 'a' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR a1103 " --> pdb=" O CYS a1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE a1104 " --> pdb=" O PHE a1100 " (cutoff:3.500A) Processing helix chain 'a' and resid 1131 through 1135 Processing helix chain 'a' and resid 1192 through 1196 Processing helix chain 'B' and resid 114 through 118 removed outlier: 3.772A pdb=" N GLY B 117 " --> pdb=" O ALA B 114 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 155 Processing helix chain 'B' and resid 185 through 191 Processing helix chain 'B' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN B 211 " --> pdb=" O SER B 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE B 212 " --> pdb=" O SER B 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 208 through 212' Processing helix chain 'B' and resid 214 through 219 removed outlier: 4.089A pdb=" N GLN B 218 " --> pdb=" O GLY B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS B 225 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU B 228 " --> pdb=" O GLN B 224 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LYS B 229 " --> pdb=" O CYS B 225 " (cutoff:3.500A) Processing helix chain 'B' and resid 232 through 235 Processing helix chain 'B' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE B 246 " --> pdb=" O ASP B 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU B 251 " --> pdb=" O VAL B 247 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS B 252 " --> pdb=" O ALA B 248 " (cutoff:3.500A) Processing helix chain 'B' and resid 261 through 263 No H-bonds generated for 'chain 'B' and resid 261 through 263' Processing helix chain 'B' and resid 264 through 278 removed outlier: 3.644A pdb=" N TYR B 271 " --> pdb=" O ALA B 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG B 273 " --> pdb=" O LEU B 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU B 278 " --> pdb=" O THR B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER B 289 " --> pdb=" O TRP B 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA B 290 " --> pdb=" O THR B 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 285 through 290' Processing helix chain 'B' and resid 344 through 348 Processing helix chain 'B' and resid 514 through 517 Processing helix chain 'B' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP B 534 " --> pdb=" O GLN B 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE B 535 " --> pdb=" O GLY B 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 531 through 535' Processing helix chain 'B' and resid 545 through 550 Processing helix chain 'B' and resid 551 through 554 removed outlier: 3.711A pdb=" N LYS B 554 " --> pdb=" O ASN B 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 551 through 554' Processing helix chain 'B' and resid 568 through 574 Proline residue: B 574 - end of helix Processing helix chain 'B' and resid 575 through 584 removed outlier: 4.528A pdb=" N PHE B 579 " --> pdb=" O ARG B 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU B 581 " --> pdb=" O THR B 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU B 582 " --> pdb=" O ARG B 578 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS B 584 " --> pdb=" O SER B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR B 588 " --> pdb=" O CYS B 584 " (cutoff:3.500A) Processing helix chain 'B' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA B 594 " --> pdb=" O THR B 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS B 596 " --> pdb=" O GLU B 593 " (cutoff:3.500A) Processing helix chain 'B' and resid 601 through 613 removed outlier: 3.701A pdb=" N CYS B 613 " --> pdb=" O ARG B 609 " (cutoff:3.500A) Processing helix chain 'B' and resid 617 through 635 removed outlier: 3.675A pdb=" N CYS B 621 " --> pdb=" O ASP B 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA B 627 " --> pdb=" O CYS B 623 " (cutoff:3.500A) Processing helix chain 'B' and resid 669 through 674 removed outlier: 3.627A pdb=" N SER B 673 " --> pdb=" O CYS B 669 " (cutoff:3.500A) Processing helix chain 'b' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS b 952 " --> pdb=" O ASP b 949 " (cutoff:3.500A) Processing helix chain 'b' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN b1023 " --> pdb=" O VAL b1019 " (cutoff:3.500A) Processing helix chain 'b' and resid 1049 through 1061 Processing helix chain 'b' and resid 1062 through 1067 removed outlier: 7.403A pdb=" N ASP b1066 " --> pdb=" O LEU b1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL b1067 " --> pdb=" O THR b1064 " (cutoff:3.500A) Processing helix chain 'b' and resid 1068 through 1075 removed outlier: 3.676A pdb=" N LYS b1073 " --> pdb=" O GLN b1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU b1074 " --> pdb=" O ASP b1070 " (cutoff:3.500A) Processing helix chain 'b' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL b1083 " --> pdb=" O PRO b1079 " (cutoff:3.500A) Processing helix chain 'b' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR b1103 " --> pdb=" O CYS b1099 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE b1104 " --> pdb=" O PHE b1100 " (cutoff:3.500A) Processing helix chain 'b' and resid 1131 through 1135 Processing helix chain 'b' and resid 1192 through 1196 Processing helix chain 'C' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS C 952 " --> pdb=" O ASP C 949 " (cutoff:3.500A) Processing helix chain 'C' and resid 1017 through 1024 removed outlier: 3.845A pdb=" N ASN C1023 " --> pdb=" O VAL C1019 " (cutoff:3.500A) Processing helix chain 'C' and resid 1049 through 1061 Processing helix chain 'C' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP C1066 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL C1067 " --> pdb=" O THR C1064 " (cutoff:3.500A) Processing helix chain 'C' and resid 1068 through 1075 removed outlier: 3.678A pdb=" N LYS C1073 " --> pdb=" O GLN C1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU C1074 " --> pdb=" O ASP C1070 " (cutoff:3.500A) Processing helix chain 'C' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL C1083 " --> pdb=" O PRO C1079 " (cutoff:3.500A) Processing helix chain 'C' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR C1103 " --> pdb=" O CYS C1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE C1104 " --> pdb=" O PHE C1100 " (cutoff:3.500A) Processing helix chain 'C' and resid 1131 through 1135 Processing helix chain 'C' and resid 1192 through 1196 Processing helix chain 'c' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS c 952 " --> pdb=" O ASP c 949 " (cutoff:3.500A) Processing helix chain 'c' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN c1023 " --> pdb=" O VAL c1019 " (cutoff:3.500A) Processing helix chain 'c' and resid 1049 through 1061 Processing helix chain 'c' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP c1066 " --> pdb=" O LEU c1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL c1067 " --> pdb=" O THR c1064 " (cutoff:3.500A) Processing helix chain 'c' and resid 1068 through 1075 removed outlier: 3.678A pdb=" N LYS c1073 " --> pdb=" O GLN c1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU c1074 " --> pdb=" O ASP c1070 " (cutoff:3.500A) Processing helix chain 'c' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL c1083 " --> pdb=" O PRO c1079 " (cutoff:3.500A) Processing helix chain 'c' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR c1103 " --> pdb=" O CYS c1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE c1104 " --> pdb=" O PHE c1100 " (cutoff:3.500A) Processing helix chain 'c' and resid 1131 through 1135 Processing helix chain 'c' and resid 1192 through 1196 Processing helix chain 'D' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS D 952 " --> pdb=" O ASP D 949 " (cutoff:3.500A) Processing helix chain 'D' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN D1023 " --> pdb=" O VAL D1019 " (cutoff:3.500A) Processing helix chain 'D' and resid 1049 through 1061 Processing helix chain 'D' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP D1066 " --> pdb=" O LEU D1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL D1067 " --> pdb=" O THR D1064 " (cutoff:3.500A) Processing helix chain 'D' and resid 1068 through 1075 removed outlier: 3.676A pdb=" N LYS D1073 " --> pdb=" O GLN D1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU D1074 " --> pdb=" O ASP D1070 " (cutoff:3.500A) Processing helix chain 'D' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL D1083 " --> pdb=" O PRO D1079 " (cutoff:3.500A) Processing helix chain 'D' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR D1103 " --> pdb=" O CYS D1099 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE D1104 " --> pdb=" O PHE D1100 " (cutoff:3.500A) Processing helix chain 'D' and resid 1131 through 1135 Processing helix chain 'D' and resid 1192 through 1196 Processing helix chain 'd' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS d 952 " --> pdb=" O ASP d 949 " (cutoff:3.500A) Processing helix chain 'd' and resid 1017 through 1024 removed outlier: 3.845A pdb=" N ASN d1023 " --> pdb=" O VAL d1019 " (cutoff:3.500A) Processing helix chain 'd' and resid 1049 through 1061 Processing helix chain 'd' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP d1066 " --> pdb=" O LEU d1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL d1067 " --> pdb=" O THR d1064 " (cutoff:3.500A) Processing helix chain 'd' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS d1073 " --> pdb=" O GLN d1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU d1074 " --> pdb=" O ASP d1070 " (cutoff:3.500A) Processing helix chain 'd' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL d1083 " --> pdb=" O PRO d1079 " (cutoff:3.500A) Processing helix chain 'd' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR d1103 " --> pdb=" O CYS d1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE d1104 " --> pdb=" O PHE d1100 " (cutoff:3.500A) Processing helix chain 'd' and resid 1131 through 1135 Processing helix chain 'd' and resid 1192 through 1196 Processing helix chain 'E' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY E 117 " --> pdb=" O ALA E 114 " (cutoff:3.500A) Processing helix chain 'E' and resid 152 through 155 Processing helix chain 'E' and resid 185 through 191 Processing helix chain 'E' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN E 211 " --> pdb=" O SER E 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE E 212 " --> pdb=" O SER E 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 208 through 212' Processing helix chain 'E' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN E 218 " --> pdb=" O GLY E 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS E 225 " --> pdb=" O LEU E 221 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LEU E 228 " --> pdb=" O GLN E 224 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LYS E 229 " --> pdb=" O CYS E 225 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 235 Processing helix chain 'E' and resid 242 through 252 removed outlier: 4.687A pdb=" N PHE E 246 " --> pdb=" O ASP E 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU E 251 " --> pdb=" O VAL E 247 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS E 252 " --> pdb=" O ALA E 248 " (cutoff:3.500A) Processing helix chain 'E' and resid 261 through 263 No H-bonds generated for 'chain 'E' and resid 261 through 263' Processing helix chain 'E' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR E 271 " --> pdb=" O ALA E 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG E 273 " --> pdb=" O LEU E 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU E 278 " --> pdb=" O THR E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 285 through 290 removed outlier: 3.666A pdb=" N SER E 289 " --> pdb=" O TRP E 285 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA E 290 " --> pdb=" O THR E 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 285 through 290' Processing helix chain 'E' and resid 344 through 348 Processing helix chain 'E' and resid 514 through 517 Processing helix chain 'E' and resid 531 through 535 removed outlier: 3.707A pdb=" N ASP E 534 " --> pdb=" O GLN E 531 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE E 535 " --> pdb=" O GLY E 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 531 through 535' Processing helix chain 'E' and resid 545 through 550 Processing helix chain 'E' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS E 554 " --> pdb=" O ASN E 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 551 through 554' Processing helix chain 'E' and resid 568 through 574 Proline residue: E 574 - end of helix Processing helix chain 'E' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE E 579 " --> pdb=" O ARG E 575 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU E 581 " --> pdb=" O THR E 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU E 582 " --> pdb=" O ARG E 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS E 584 " --> pdb=" O SER E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR E 588 " --> pdb=" O CYS E 584 " (cutoff:3.500A) Processing helix chain 'E' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA E 594 " --> pdb=" O THR E 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS E 596 " --> pdb=" O GLU E 593 " (cutoff:3.500A) Processing helix chain 'E' and resid 601 through 613 removed outlier: 3.703A pdb=" N CYS E 613 " --> pdb=" O ARG E 609 " (cutoff:3.500A) Processing helix chain 'E' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS E 621 " --> pdb=" O ASP E 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA E 627 " --> pdb=" O CYS E 623 " (cutoff:3.500A) Processing helix chain 'E' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER E 673 " --> pdb=" O CYS E 669 " (cutoff:3.500A) Processing helix chain 'e' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS e 952 " --> pdb=" O ASP e 949 " (cutoff:3.500A) Processing helix chain 'e' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN e1023 " --> pdb=" O VAL e1019 " (cutoff:3.500A) Processing helix chain 'e' and resid 1049 through 1061 Processing helix chain 'e' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP e1066 " --> pdb=" O LEU e1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL e1067 " --> pdb=" O THR e1064 " (cutoff:3.500A) Processing helix chain 'e' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS e1073 " --> pdb=" O GLN e1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU e1074 " --> pdb=" O ASP e1070 " (cutoff:3.500A) Processing helix chain 'e' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL e1083 " --> pdb=" O PRO e1079 " (cutoff:3.500A) Processing helix chain 'e' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR e1103 " --> pdb=" O CYS e1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE e1104 " --> pdb=" O PHE e1100 " (cutoff:3.500A) Processing helix chain 'e' and resid 1131 through 1135 Processing helix chain 'e' and resid 1192 through 1196 Processing helix chain 'F' and resid 114 through 118 removed outlier: 3.770A pdb=" N GLY F 117 " --> pdb=" O ALA F 114 " (cutoff:3.500A) Processing helix chain 'F' and resid 152 through 155 Processing helix chain 'F' and resid 185 through 191 Processing helix chain 'F' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN F 211 " --> pdb=" O SER F 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE F 212 " --> pdb=" O SER F 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 208 through 212' Processing helix chain 'F' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN F 218 " --> pdb=" O GLY F 215 " (cutoff:3.500A) Processing helix chain 'F' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS F 225 " --> pdb=" O LEU F 221 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU F 228 " --> pdb=" O GLN F 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS F 229 " --> pdb=" O CYS F 225 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 235 Processing helix chain 'F' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE F 246 " --> pdb=" O ASP F 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU F 251 " --> pdb=" O VAL F 247 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS F 252 " --> pdb=" O ALA F 248 " (cutoff:3.500A) Processing helix chain 'F' and resid 261 through 263 No H-bonds generated for 'chain 'F' and resid 261 through 263' Processing helix chain 'F' and resid 264 through 278 removed outlier: 3.644A pdb=" N TYR F 271 " --> pdb=" O ALA F 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG F 273 " --> pdb=" O LEU F 269 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLU F 278 " --> pdb=" O THR F 274 " (cutoff:3.500A) Processing helix chain 'F' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER F 289 " --> pdb=" O TRP F 285 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ALA F 290 " --> pdb=" O THR F 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 285 through 290' Processing helix chain 'F' and resid 344 through 348 Processing helix chain 'F' and resid 514 through 517 Processing helix chain 'F' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP F 534 " --> pdb=" O GLN F 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE F 535 " --> pdb=" O GLY F 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 531 through 535' Processing helix chain 'F' and resid 545 through 550 Processing helix chain 'F' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS F 554 " --> pdb=" O ASN F 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 551 through 554' Processing helix chain 'F' and resid 568 through 574 Proline residue: F 574 - end of helix Processing helix chain 'F' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE F 579 " --> pdb=" O ARG F 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU F 581 " --> pdb=" O THR F 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU F 582 " --> pdb=" O ARG F 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS F 584 " --> pdb=" O SER F 580 " (cutoff:3.500A) Processing helix chain 'F' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR F 588 " --> pdb=" O CYS F 584 " (cutoff:3.500A) Processing helix chain 'F' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA F 594 " --> pdb=" O THR F 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS F 596 " --> pdb=" O GLU F 593 " (cutoff:3.500A) Processing helix chain 'F' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS F 613 " --> pdb=" O ARG F 609 " (cutoff:3.500A) Processing helix chain 'F' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS F 621 " --> pdb=" O ASP F 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA F 627 " --> pdb=" O CYS F 623 " (cutoff:3.500A) Processing helix chain 'F' and resid 669 through 674 removed outlier: 3.628A pdb=" N SER F 673 " --> pdb=" O CYS F 669 " (cutoff:3.500A) Processing helix chain 'f' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS f 952 " --> pdb=" O ASP f 949 " (cutoff:3.500A) Processing helix chain 'f' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN f1023 " --> pdb=" O VAL f1019 " (cutoff:3.500A) Processing helix chain 'f' and resid 1049 through 1061 Processing helix chain 'f' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP f1066 " --> pdb=" O LEU f1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL f1067 " --> pdb=" O THR f1064 " (cutoff:3.500A) Processing helix chain 'f' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS f1073 " --> pdb=" O GLN f1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU f1074 " --> pdb=" O ASP f1070 " (cutoff:3.500A) Processing helix chain 'f' and resid 1077 through 1091 removed outlier: 3.527A pdb=" N VAL f1083 " --> pdb=" O PRO f1079 " (cutoff:3.500A) Processing helix chain 'f' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR f1103 " --> pdb=" O CYS f1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE f1104 " --> pdb=" O PHE f1100 " (cutoff:3.500A) Processing helix chain 'f' and resid 1131 through 1135 Processing helix chain 'f' and resid 1192 through 1196 Processing helix chain 'G' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY G 117 " --> pdb=" O ALA G 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 185 through 191 Processing helix chain 'G' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN G 211 " --> pdb=" O SER G 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE G 212 " --> pdb=" O SER G 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 208 through 212' Processing helix chain 'G' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN G 218 " --> pdb=" O GLY G 215 " (cutoff:3.500A) Processing helix chain 'G' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS G 225 " --> pdb=" O LEU G 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU G 228 " --> pdb=" O GLN G 224 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N LYS G 229 " --> pdb=" O CYS G 225 " (cutoff:3.500A) Processing helix chain 'G' and resid 232 through 235 Processing helix chain 'G' and resid 242 through 252 removed outlier: 4.687A pdb=" N PHE G 246 " --> pdb=" O ASP G 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU G 251 " --> pdb=" O VAL G 247 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N LYS G 252 " --> pdb=" O ALA G 248 " (cutoff:3.500A) Processing helix chain 'G' and resid 261 through 263 No H-bonds generated for 'chain 'G' and resid 261 through 263' Processing helix chain 'G' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR G 271 " --> pdb=" O ALA G 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG G 273 " --> pdb=" O LEU G 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU G 278 " --> pdb=" O THR G 274 " (cutoff:3.500A) Processing helix chain 'G' and resid 285 through 290 removed outlier: 3.664A pdb=" N SER G 289 " --> pdb=" O TRP G 285 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA G 290 " --> pdb=" O THR G 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 285 through 290' Processing helix chain 'G' and resid 344 through 348 Processing helix chain 'G' and resid 514 through 517 Processing helix chain 'G' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP G 534 " --> pdb=" O GLN G 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE G 535 " --> pdb=" O GLY G 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 531 through 535' Processing helix chain 'G' and resid 545 through 550 Processing helix chain 'G' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS G 554 " --> pdb=" O ASN G 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 551 through 554' Processing helix chain 'G' and resid 568 through 574 Proline residue: G 574 - end of helix Processing helix chain 'G' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE G 579 " --> pdb=" O ARG G 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU G 581 " --> pdb=" O THR G 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU G 582 " --> pdb=" O ARG G 578 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS G 584 " --> pdb=" O SER G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR G 588 " --> pdb=" O CYS G 584 " (cutoff:3.500A) Processing helix chain 'G' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA G 594 " --> pdb=" O THR G 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS G 596 " --> pdb=" O GLU G 593 " (cutoff:3.500A) Processing helix chain 'G' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS G 613 " --> pdb=" O ARG G 609 " (cutoff:3.500A) Processing helix chain 'G' and resid 617 through 635 removed outlier: 3.677A pdb=" N CYS G 621 " --> pdb=" O ASP G 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA G 627 " --> pdb=" O CYS G 623 " (cutoff:3.500A) Processing helix chain 'G' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER G 673 " --> pdb=" O CYS G 669 " (cutoff:3.500A) Processing helix chain 'H' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY H 117 " --> pdb=" O ALA H 114 " (cutoff:3.500A) Processing helix chain 'H' and resid 152 through 155 Processing helix chain 'H' and resid 185 through 191 Processing helix chain 'H' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN H 211 " --> pdb=" O SER H 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE H 212 " --> pdb=" O SER H 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 208 through 212' Processing helix chain 'H' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN H 218 " --> pdb=" O GLY H 215 " (cutoff:3.500A) Processing helix chain 'H' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS H 225 " --> pdb=" O LEU H 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU H 228 " --> pdb=" O GLN H 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS H 229 " --> pdb=" O CYS H 225 " (cutoff:3.500A) Processing helix chain 'H' and resid 232 through 235 Processing helix chain 'H' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE H 246 " --> pdb=" O ASP H 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU H 251 " --> pdb=" O VAL H 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS H 252 " --> pdb=" O ALA H 248 " (cutoff:3.500A) Processing helix chain 'H' and resid 261 through 263 No H-bonds generated for 'chain 'H' and resid 261 through 263' Processing helix chain 'H' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR H 271 " --> pdb=" O ALA H 267 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG H 273 " --> pdb=" O LEU H 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU H 278 " --> pdb=" O THR H 274 " (cutoff:3.500A) Processing helix chain 'H' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER H 289 " --> pdb=" O TRP H 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA H 290 " --> pdb=" O THR H 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 285 through 290' Processing helix chain 'H' and resid 344 through 348 Processing helix chain 'H' and resid 514 through 517 Processing helix chain 'H' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP H 534 " --> pdb=" O GLN H 531 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE H 535 " --> pdb=" O GLY H 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 531 through 535' Processing helix chain 'H' and resid 545 through 550 Processing helix chain 'H' and resid 551 through 554 removed outlier: 3.711A pdb=" N LYS H 554 " --> pdb=" O ASN H 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 551 through 554' Processing helix chain 'H' and resid 568 through 574 Proline residue: H 574 - end of helix Processing helix chain 'H' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE H 579 " --> pdb=" O ARG H 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU H 581 " --> pdb=" O THR H 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU H 582 " --> pdb=" O ARG H 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS H 584 " --> pdb=" O SER H 580 " (cutoff:3.500A) Processing helix chain 'H' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR H 588 " --> pdb=" O CYS H 584 " (cutoff:3.500A) Processing helix chain 'H' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA H 594 " --> pdb=" O THR H 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS H 596 " --> pdb=" O GLU H 593 " (cutoff:3.500A) Processing helix chain 'H' and resid 601 through 613 removed outlier: 3.703A pdb=" N CYS H 613 " --> pdb=" O ARG H 609 " (cutoff:3.500A) Processing helix chain 'H' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS H 621 " --> pdb=" O ASP H 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA H 627 " --> pdb=" O CYS H 623 " (cutoff:3.500A) Processing helix chain 'H' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER H 673 " --> pdb=" O CYS H 669 " (cutoff:3.500A) Processing helix chain 'I' and resid 114 through 118 removed outlier: 3.772A pdb=" N GLY I 117 " --> pdb=" O ALA I 114 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 155 Processing helix chain 'I' and resid 185 through 191 Processing helix chain 'I' and resid 208 through 212 removed outlier: 3.885A pdb=" N ASN I 211 " --> pdb=" O SER I 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE I 212 " --> pdb=" O SER I 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 208 through 212' Processing helix chain 'I' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN I 218 " --> pdb=" O GLY I 215 " (cutoff:3.500A) Processing helix chain 'I' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS I 225 " --> pdb=" O LEU I 221 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU I 228 " --> pdb=" O GLN I 224 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LYS I 229 " --> pdb=" O CYS I 225 " (cutoff:3.500A) Processing helix chain 'I' and resid 232 through 235 Processing helix chain 'I' and resid 242 through 252 removed outlier: 4.689A pdb=" N PHE I 246 " --> pdb=" O ASP I 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU I 251 " --> pdb=" O VAL I 247 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS I 252 " --> pdb=" O ALA I 248 " (cutoff:3.500A) Processing helix chain 'I' and resid 261 through 263 No H-bonds generated for 'chain 'I' and resid 261 through 263' Processing helix chain 'I' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR I 271 " --> pdb=" O ALA I 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG I 273 " --> pdb=" O LEU I 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU I 278 " --> pdb=" O THR I 274 " (cutoff:3.500A) Processing helix chain 'I' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER I 289 " --> pdb=" O TRP I 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA I 290 " --> pdb=" O THR I 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 285 through 290' Processing helix chain 'I' and resid 344 through 348 Processing helix chain 'I' and resid 514 through 517 Processing helix chain 'I' and resid 531 through 535 removed outlier: 3.707A pdb=" N ASP I 534 " --> pdb=" O GLN I 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE I 535 " --> pdb=" O GLY I 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 531 through 535' Processing helix chain 'I' and resid 545 through 550 Processing helix chain 'I' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS I 554 " --> pdb=" O ASN I 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 551 through 554' Processing helix chain 'I' and resid 568 through 574 Proline residue: I 574 - end of helix Processing helix chain 'I' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE I 579 " --> pdb=" O ARG I 575 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU I 581 " --> pdb=" O THR I 577 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU I 582 " --> pdb=" O ARG I 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS I 584 " --> pdb=" O SER I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR I 588 " --> pdb=" O CYS I 584 " (cutoff:3.500A) Processing helix chain 'I' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA I 594 " --> pdb=" O THR I 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS I 596 " --> pdb=" O GLU I 593 " (cutoff:3.500A) Processing helix chain 'I' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS I 613 " --> pdb=" O ARG I 609 " (cutoff:3.500A) Processing helix chain 'I' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS I 621 " --> pdb=" O ASP I 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA I 627 " --> pdb=" O CYS I 623 " (cutoff:3.500A) Processing helix chain 'I' and resid 669 through 674 removed outlier: 3.628A pdb=" N SER I 673 " --> pdb=" O CYS I 669 " (cutoff:3.500A) Processing helix chain 'J' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY J 117 " --> pdb=" O ALA J 114 " (cutoff:3.500A) Processing helix chain 'J' and resid 152 through 155 Processing helix chain 'J' and resid 185 through 191 Processing helix chain 'J' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN J 211 " --> pdb=" O SER J 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE J 212 " --> pdb=" O SER J 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 208 through 212' Processing helix chain 'J' and resid 214 through 219 removed outlier: 4.089A pdb=" N GLN J 218 " --> pdb=" O GLY J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS J 225 " --> pdb=" O LEU J 221 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU J 228 " --> pdb=" O GLN J 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS J 229 " --> pdb=" O CYS J 225 " (cutoff:3.500A) Processing helix chain 'J' and resid 232 through 235 Processing helix chain 'J' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE J 246 " --> pdb=" O ASP J 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU J 251 " --> pdb=" O VAL J 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS J 252 " --> pdb=" O ALA J 248 " (cutoff:3.500A) Processing helix chain 'J' and resid 261 through 263 No H-bonds generated for 'chain 'J' and resid 261 through 263' Processing helix chain 'J' and resid 264 through 278 removed outlier: 3.646A pdb=" N TYR J 271 " --> pdb=" O ALA J 267 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG J 273 " --> pdb=" O LEU J 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU J 278 " --> pdb=" O THR J 274 " (cutoff:3.500A) Processing helix chain 'J' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER J 289 " --> pdb=" O TRP J 285 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA J 290 " --> pdb=" O THR J 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 285 through 290' Processing helix chain 'J' and resid 344 through 348 Processing helix chain 'J' and resid 514 through 517 Processing helix chain 'J' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP J 534 " --> pdb=" O GLN J 531 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N PHE J 535 " --> pdb=" O GLY J 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 531 through 535' Processing helix chain 'J' and resid 545 through 550 Processing helix chain 'J' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS J 554 " --> pdb=" O ASN J 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 551 through 554' Processing helix chain 'J' and resid 568 through 574 Proline residue: J 574 - end of helix Processing helix chain 'J' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE J 579 " --> pdb=" O ARG J 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU J 581 " --> pdb=" O THR J 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU J 582 " --> pdb=" O ARG J 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS J 584 " --> pdb=" O SER J 580 " (cutoff:3.500A) Processing helix chain 'J' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR J 588 " --> pdb=" O CYS J 584 " (cutoff:3.500A) Processing helix chain 'J' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA J 594 " --> pdb=" O THR J 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS J 596 " --> pdb=" O GLU J 593 " (cutoff:3.500A) Processing helix chain 'J' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS J 613 " --> pdb=" O ARG J 609 " (cutoff:3.500A) Processing helix chain 'J' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS J 621 " --> pdb=" O ASP J 617 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA J 627 " --> pdb=" O CYS J 623 " (cutoff:3.500A) Processing helix chain 'J' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER J 673 " --> pdb=" O CYS J 669 " (cutoff:3.500A) Processing helix chain 'K' and resid 114 through 118 removed outlier: 3.770A pdb=" N GLY K 117 " --> pdb=" O ALA K 114 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 155 Processing helix chain 'K' and resid 185 through 191 Processing helix chain 'K' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN K 211 " --> pdb=" O SER K 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE K 212 " --> pdb=" O SER K 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 208 through 212' Processing helix chain 'K' and resid 214 through 219 removed outlier: 4.089A pdb=" N GLN K 218 " --> pdb=" O GLY K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS K 225 " --> pdb=" O LEU K 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU K 228 " --> pdb=" O GLN K 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS K 229 " --> pdb=" O CYS K 225 " (cutoff:3.500A) Processing helix chain 'K' and resid 232 through 235 Processing helix chain 'K' and resid 242 through 252 removed outlier: 4.689A pdb=" N PHE K 246 " --> pdb=" O ASP K 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU K 251 " --> pdb=" O VAL K 247 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LYS K 252 " --> pdb=" O ALA K 248 " (cutoff:3.500A) Processing helix chain 'K' and resid 261 through 263 No H-bonds generated for 'chain 'K' and resid 261 through 263' Processing helix chain 'K' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR K 271 " --> pdb=" O ALA K 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG K 273 " --> pdb=" O LEU K 269 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU K 278 " --> pdb=" O THR K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 285 through 290 removed outlier: 3.664A pdb=" N SER K 289 " --> pdb=" O TRP K 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA K 290 " --> pdb=" O THR K 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 285 through 290' Processing helix chain 'K' and resid 344 through 348 Processing helix chain 'K' and resid 514 through 517 Processing helix chain 'K' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP K 534 " --> pdb=" O GLN K 531 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N PHE K 535 " --> pdb=" O GLY K 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 531 through 535' Processing helix chain 'K' and resid 545 through 550 Processing helix chain 'K' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS K 554 " --> pdb=" O ASN K 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 551 through 554' Processing helix chain 'K' and resid 568 through 574 Proline residue: K 574 - end of helix Processing helix chain 'K' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE K 579 " --> pdb=" O ARG K 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU K 581 " --> pdb=" O THR K 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU K 582 " --> pdb=" O ARG K 578 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS K 584 " --> pdb=" O SER K 580 " (cutoff:3.500A) Processing helix chain 'K' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR K 588 " --> pdb=" O CYS K 584 " (cutoff:3.500A) Processing helix chain 'K' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA K 594 " --> pdb=" O THR K 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS K 596 " --> pdb=" O GLU K 593 " (cutoff:3.500A) Processing helix chain 'K' and resid 601 through 613 removed outlier: 3.701A pdb=" N CYS K 613 " --> pdb=" O ARG K 609 " (cutoff:3.500A) Processing helix chain 'K' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS K 621 " --> pdb=" O ASP K 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA K 627 " --> pdb=" O CYS K 623 " (cutoff:3.500A) Processing helix chain 'K' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER K 673 " --> pdb=" O CYS K 669 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 118 removed outlier: 3.772A pdb=" N GLY L 117 " --> pdb=" O ALA L 114 " (cutoff:3.500A) Processing helix chain 'L' and resid 152 through 155 Processing helix chain 'L' and resid 185 through 191 Processing helix chain 'L' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN L 211 " --> pdb=" O SER L 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE L 212 " --> pdb=" O SER L 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 208 through 212' Processing helix chain 'L' and resid 214 through 219 removed outlier: 4.089A pdb=" N GLN L 218 " --> pdb=" O GLY L 215 " (cutoff:3.500A) Processing helix chain 'L' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS L 225 " --> pdb=" O LEU L 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU L 228 " --> pdb=" O GLN L 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS L 229 " --> pdb=" O CYS L 225 " (cutoff:3.500A) Processing helix chain 'L' and resid 232 through 235 Processing helix chain 'L' and resid 242 through 252 removed outlier: 4.687A pdb=" N PHE L 246 " --> pdb=" O ASP L 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU L 251 " --> pdb=" O VAL L 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS L 252 " --> pdb=" O ALA L 248 " (cutoff:3.500A) Processing helix chain 'L' and resid 261 through 263 No H-bonds generated for 'chain 'L' and resid 261 through 263' Processing helix chain 'L' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR L 271 " --> pdb=" O ALA L 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG L 273 " --> pdb=" O LEU L 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU L 278 " --> pdb=" O THR L 274 " (cutoff:3.500A) Processing helix chain 'L' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER L 289 " --> pdb=" O TRP L 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA L 290 " --> pdb=" O THR L 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 285 through 290' Processing helix chain 'L' and resid 344 through 348 Processing helix chain 'L' and resid 514 through 517 Processing helix chain 'L' and resid 531 through 535 removed outlier: 3.707A pdb=" N ASP L 534 " --> pdb=" O GLN L 531 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N PHE L 535 " --> pdb=" O GLY L 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 531 through 535' Processing helix chain 'L' and resid 545 through 550 Processing helix chain 'L' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS L 554 " --> pdb=" O ASN L 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 551 through 554' Processing helix chain 'L' and resid 568 through 574 Proline residue: L 574 - end of helix Processing helix chain 'L' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE L 579 " --> pdb=" O ARG L 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU L 581 " --> pdb=" O THR L 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU L 582 " --> pdb=" O ARG L 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS L 584 " --> pdb=" O SER L 580 " (cutoff:3.500A) Processing helix chain 'L' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR L 588 " --> pdb=" O CYS L 584 " (cutoff:3.500A) Processing helix chain 'L' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA L 594 " --> pdb=" O THR L 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS L 596 " --> pdb=" O GLU L 593 " (cutoff:3.500A) Processing helix chain 'L' and resid 601 through 613 removed outlier: 3.701A pdb=" N CYS L 613 " --> pdb=" O ARG L 609 " (cutoff:3.500A) Processing helix chain 'L' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS L 621 " --> pdb=" O ASP L 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA L 627 " --> pdb=" O CYS L 623 " (cutoff:3.500A) Processing helix chain 'L' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER L 673 " --> pdb=" O CYS L 669 " (cutoff:3.500A) Processing helix chain 'M' and resid 114 through 118 removed outlier: 3.772A pdb=" N GLY M 117 " --> pdb=" O ALA M 114 " (cutoff:3.500A) Processing helix chain 'M' and resid 152 through 155 Processing helix chain 'M' and resid 185 through 191 Processing helix chain 'M' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN M 211 " --> pdb=" O SER M 208 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE M 212 " --> pdb=" O SER M 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 208 through 212' Processing helix chain 'M' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN M 218 " --> pdb=" O GLY M 215 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS M 225 " --> pdb=" O LEU M 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU M 228 " --> pdb=" O GLN M 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS M 229 " --> pdb=" O CYS M 225 " (cutoff:3.500A) Processing helix chain 'M' and resid 232 through 235 Processing helix chain 'M' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE M 246 " --> pdb=" O ASP M 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU M 251 " --> pdb=" O VAL M 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS M 252 " --> pdb=" O ALA M 248 " (cutoff:3.500A) Processing helix chain 'M' and resid 261 through 263 No H-bonds generated for 'chain 'M' and resid 261 through 263' Processing helix chain 'M' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR M 271 " --> pdb=" O ALA M 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG M 273 " --> pdb=" O LEU M 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU M 278 " --> pdb=" O THR M 274 " (cutoff:3.500A) Processing helix chain 'M' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER M 289 " --> pdb=" O TRP M 285 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA M 290 " --> pdb=" O THR M 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 285 through 290' Processing helix chain 'M' and resid 344 through 348 Processing helix chain 'M' and resid 514 through 517 Processing helix chain 'M' and resid 531 through 535 removed outlier: 3.708A pdb=" N ASP M 534 " --> pdb=" O GLN M 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE M 535 " --> pdb=" O GLY M 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 531 through 535' Processing helix chain 'M' and resid 545 through 550 Processing helix chain 'M' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS M 554 " --> pdb=" O ASN M 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 551 through 554' Processing helix chain 'M' and resid 568 through 574 Proline residue: M 574 - end of helix Processing helix chain 'M' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE M 579 " --> pdb=" O ARG M 575 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU M 581 " --> pdb=" O THR M 577 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU M 582 " --> pdb=" O ARG M 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS M 584 " --> pdb=" O SER M 580 " (cutoff:3.500A) Processing helix chain 'M' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR M 588 " --> pdb=" O CYS M 584 " (cutoff:3.500A) Processing helix chain 'M' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA M 594 " --> pdb=" O THR M 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS M 596 " --> pdb=" O GLU M 593 " (cutoff:3.500A) Processing helix chain 'M' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS M 613 " --> pdb=" O ARG M 609 " (cutoff:3.500A) Processing helix chain 'M' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS M 621 " --> pdb=" O ASP M 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA M 627 " --> pdb=" O CYS M 623 " (cutoff:3.500A) Processing helix chain 'M' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER M 673 " --> pdb=" O CYS M 669 " (cutoff:3.500A) Processing helix chain 'N' and resid 114 through 118 removed outlier: 3.772A pdb=" N GLY N 117 " --> pdb=" O ALA N 114 " (cutoff:3.500A) Processing helix chain 'N' and resid 152 through 155 Processing helix chain 'N' and resid 185 through 191 Processing helix chain 'N' and resid 208 through 212 removed outlier: 3.885A pdb=" N ASN N 211 " --> pdb=" O SER N 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE N 212 " --> pdb=" O SER N 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 208 through 212' Processing helix chain 'N' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN N 218 " --> pdb=" O GLY N 215 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS N 225 " --> pdb=" O LEU N 221 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU N 228 " --> pdb=" O GLN N 224 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N LYS N 229 " --> pdb=" O CYS N 225 " (cutoff:3.500A) Processing helix chain 'N' and resid 232 through 235 Processing helix chain 'N' and resid 242 through 252 removed outlier: 4.689A pdb=" N PHE N 246 " --> pdb=" O ASP N 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU N 251 " --> pdb=" O VAL N 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS N 252 " --> pdb=" O ALA N 248 " (cutoff:3.500A) Processing helix chain 'N' and resid 261 through 263 No H-bonds generated for 'chain 'N' and resid 261 through 263' Processing helix chain 'N' and resid 264 through 278 removed outlier: 3.644A pdb=" N TYR N 271 " --> pdb=" O ALA N 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG N 273 " --> pdb=" O LEU N 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU N 278 " --> pdb=" O THR N 274 " (cutoff:3.500A) Processing helix chain 'N' and resid 285 through 290 removed outlier: 3.666A pdb=" N SER N 289 " --> pdb=" O TRP N 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA N 290 " --> pdb=" O THR N 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 285 through 290' Processing helix chain 'N' and resid 344 through 348 Processing helix chain 'N' and resid 514 through 517 Processing helix chain 'N' and resid 531 through 535 removed outlier: 3.707A pdb=" N ASP N 534 " --> pdb=" O GLN N 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE N 535 " --> pdb=" O GLY N 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 531 through 535' Processing helix chain 'N' and resid 545 through 550 Processing helix chain 'N' and resid 551 through 554 removed outlier: 3.713A pdb=" N LYS N 554 " --> pdb=" O ASN N 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 551 through 554' Processing helix chain 'N' and resid 568 through 574 Proline residue: N 574 - end of helix Processing helix chain 'N' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE N 579 " --> pdb=" O ARG N 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU N 581 " --> pdb=" O THR N 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU N 582 " --> pdb=" O ARG N 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS N 584 " --> pdb=" O SER N 580 " (cutoff:3.500A) Processing helix chain 'N' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR N 588 " --> pdb=" O CYS N 584 " (cutoff:3.500A) Processing helix chain 'N' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA N 594 " --> pdb=" O THR N 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS N 596 " --> pdb=" O GLU N 593 " (cutoff:3.500A) Processing helix chain 'N' and resid 601 through 613 removed outlier: 3.701A pdb=" N CYS N 613 " --> pdb=" O ARG N 609 " (cutoff:3.500A) Processing helix chain 'N' and resid 617 through 635 removed outlier: 3.675A pdb=" N CYS N 621 " --> pdb=" O ASP N 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA N 627 " --> pdb=" O CYS N 623 " (cutoff:3.500A) Processing helix chain 'N' and resid 669 through 674 removed outlier: 3.628A pdb=" N SER N 673 " --> pdb=" O CYS N 669 " (cutoff:3.500A) Processing helix chain 'O' and resid 114 through 118 removed outlier: 3.770A pdb=" N GLY O 117 " --> pdb=" O ALA O 114 " (cutoff:3.500A) Processing helix chain 'O' and resid 152 through 155 Processing helix chain 'O' and resid 185 through 191 Processing helix chain 'O' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN O 211 " --> pdb=" O SER O 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE O 212 " --> pdb=" O SER O 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 208 through 212' Processing helix chain 'O' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN O 218 " --> pdb=" O GLY O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 221 through 231 removed outlier: 4.194A pdb=" N CYS O 225 " --> pdb=" O LEU O 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU O 228 " --> pdb=" O GLN O 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS O 229 " --> pdb=" O CYS O 225 " (cutoff:3.500A) Processing helix chain 'O' and resid 232 through 235 Processing helix chain 'O' and resid 242 through 252 removed outlier: 4.687A pdb=" N PHE O 246 " --> pdb=" O ASP O 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU O 251 " --> pdb=" O VAL O 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS O 252 " --> pdb=" O ALA O 248 " (cutoff:3.500A) Processing helix chain 'O' and resid 261 through 263 No H-bonds generated for 'chain 'O' and resid 261 through 263' Processing helix chain 'O' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR O 271 " --> pdb=" O ALA O 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG O 273 " --> pdb=" O LEU O 269 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU O 278 " --> pdb=" O THR O 274 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 290 removed outlier: 3.664A pdb=" N SER O 289 " --> pdb=" O TRP O 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA O 290 " --> pdb=" O THR O 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 285 through 290' Processing helix chain 'O' and resid 344 through 348 Processing helix chain 'O' and resid 514 through 517 Processing helix chain 'O' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP O 534 " --> pdb=" O GLN O 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE O 535 " --> pdb=" O GLY O 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 531 through 535' Processing helix chain 'O' and resid 545 through 550 Processing helix chain 'O' and resid 551 through 554 removed outlier: 3.711A pdb=" N LYS O 554 " --> pdb=" O ASN O 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 551 through 554' Processing helix chain 'O' and resid 568 through 574 Proline residue: O 574 - end of helix Processing helix chain 'O' and resid 575 through 584 removed outlier: 4.526A pdb=" N PHE O 579 " --> pdb=" O ARG O 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU O 581 " --> pdb=" O THR O 577 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU O 582 " --> pdb=" O ARG O 578 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS O 584 " --> pdb=" O SER O 580 " (cutoff:3.500A) Processing helix chain 'O' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR O 588 " --> pdb=" O CYS O 584 " (cutoff:3.500A) Processing helix chain 'O' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA O 594 " --> pdb=" O THR O 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS O 596 " --> pdb=" O GLU O 593 " (cutoff:3.500A) Processing helix chain 'O' and resid 601 through 613 removed outlier: 3.703A pdb=" N CYS O 613 " --> pdb=" O ARG O 609 " (cutoff:3.500A) Processing helix chain 'O' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS O 621 " --> pdb=" O ASP O 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA O 627 " --> pdb=" O CYS O 623 " (cutoff:3.500A) Processing helix chain 'O' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER O 673 " --> pdb=" O CYS O 669 " (cutoff:3.500A) Processing helix chain 'P' and resid 114 through 118 removed outlier: 3.770A pdb=" N GLY P 117 " --> pdb=" O ALA P 114 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 155 Processing helix chain 'P' and resid 185 through 191 Processing helix chain 'P' and resid 208 through 212 removed outlier: 3.887A pdb=" N ASN P 211 " --> pdb=" O SER P 208 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ILE P 212 " --> pdb=" O SER P 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 208 through 212' Processing helix chain 'P' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN P 218 " --> pdb=" O GLY P 215 " (cutoff:3.500A) Processing helix chain 'P' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS P 225 " --> pdb=" O LEU P 221 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N LEU P 228 " --> pdb=" O GLN P 224 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LYS P 229 " --> pdb=" O CYS P 225 " (cutoff:3.500A) Processing helix chain 'P' and resid 232 through 235 Processing helix chain 'P' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE P 246 " --> pdb=" O ASP P 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU P 251 " --> pdb=" O VAL P 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS P 252 " --> pdb=" O ALA P 248 " (cutoff:3.500A) Processing helix chain 'P' and resid 261 through 263 No H-bonds generated for 'chain 'P' and resid 261 through 263' Processing helix chain 'P' and resid 264 through 278 removed outlier: 3.646A pdb=" N TYR P 271 " --> pdb=" O ALA P 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG P 273 " --> pdb=" O LEU P 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU P 278 " --> pdb=" O THR P 274 " (cutoff:3.500A) Processing helix chain 'P' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER P 289 " --> pdb=" O TRP P 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA P 290 " --> pdb=" O THR P 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 285 through 290' Processing helix chain 'P' and resid 344 through 348 Processing helix chain 'P' and resid 514 through 517 Processing helix chain 'P' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP P 534 " --> pdb=" O GLN P 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE P 535 " --> pdb=" O GLY P 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 531 through 535' Processing helix chain 'P' and resid 545 through 550 Processing helix chain 'P' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS P 554 " --> pdb=" O ASN P 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 551 through 554' Processing helix chain 'P' and resid 568 through 574 Proline residue: P 574 - end of helix Processing helix chain 'P' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE P 579 " --> pdb=" O ARG P 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU P 581 " --> pdb=" O THR P 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU P 582 " --> pdb=" O ARG P 578 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N CYS P 584 " --> pdb=" O SER P 580 " (cutoff:3.500A) Processing helix chain 'P' and resid 584 through 589 removed outlier: 4.247A pdb=" N THR P 588 " --> pdb=" O CYS P 584 " (cutoff:3.500A) Processing helix chain 'P' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA P 594 " --> pdb=" O THR P 591 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS P 596 " --> pdb=" O GLU P 593 " (cutoff:3.500A) Processing helix chain 'P' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS P 613 " --> pdb=" O ARG P 609 " (cutoff:3.500A) Processing helix chain 'P' and resid 617 through 635 removed outlier: 3.677A pdb=" N CYS P 621 " --> pdb=" O ASP P 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA P 627 " --> pdb=" O CYS P 623 " (cutoff:3.500A) Processing helix chain 'P' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER P 673 " --> pdb=" O CYS P 669 " (cutoff:3.500A) Processing helix chain 'Q' and resid 114 through 118 removed outlier: 3.771A pdb=" N GLY Q 117 " --> pdb=" O ALA Q 114 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 155 Processing helix chain 'Q' and resid 185 through 191 Processing helix chain 'Q' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN Q 211 " --> pdb=" O SER Q 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE Q 212 " --> pdb=" O SER Q 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 208 through 212' Processing helix chain 'Q' and resid 214 through 219 removed outlier: 4.088A pdb=" N GLN Q 218 " --> pdb=" O GLY Q 215 " (cutoff:3.500A) Processing helix chain 'Q' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS Q 225 " --> pdb=" O LEU Q 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU Q 228 " --> pdb=" O GLN Q 224 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N LYS Q 229 " --> pdb=" O CYS Q 225 " (cutoff:3.500A) Processing helix chain 'Q' and resid 232 through 235 Processing helix chain 'Q' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE Q 246 " --> pdb=" O ASP Q 242 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU Q 251 " --> pdb=" O VAL Q 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS Q 252 " --> pdb=" O ALA Q 248 " (cutoff:3.500A) Processing helix chain 'Q' and resid 261 through 263 No H-bonds generated for 'chain 'Q' and resid 261 through 263' Processing helix chain 'Q' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR Q 271 " --> pdb=" O ALA Q 267 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG Q 273 " --> pdb=" O LEU Q 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU Q 278 " --> pdb=" O THR Q 274 " (cutoff:3.500A) Processing helix chain 'Q' and resid 285 through 290 removed outlier: 3.664A pdb=" N SER Q 289 " --> pdb=" O TRP Q 285 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA Q 290 " --> pdb=" O THR Q 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 285 through 290' Processing helix chain 'Q' and resid 344 through 348 Processing helix chain 'Q' and resid 514 through 517 Processing helix chain 'Q' and resid 531 through 535 removed outlier: 3.708A pdb=" N ASP Q 534 " --> pdb=" O GLN Q 531 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N PHE Q 535 " --> pdb=" O GLY Q 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 531 through 535' Processing helix chain 'Q' and resid 545 through 550 Processing helix chain 'Q' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS Q 554 " --> pdb=" O ASN Q 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 551 through 554' Processing helix chain 'Q' and resid 568 through 574 Proline residue: Q 574 - end of helix Processing helix chain 'Q' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE Q 579 " --> pdb=" O ARG Q 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU Q 581 " --> pdb=" O THR Q 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU Q 582 " --> pdb=" O ARG Q 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS Q 584 " --> pdb=" O SER Q 580 " (cutoff:3.500A) Processing helix chain 'Q' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR Q 588 " --> pdb=" O CYS Q 584 " (cutoff:3.500A) Processing helix chain 'Q' and resid 590 through 596 removed outlier: 5.146A pdb=" N ALA Q 594 " --> pdb=" O THR Q 591 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS Q 596 " --> pdb=" O GLU Q 593 " (cutoff:3.500A) Processing helix chain 'Q' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS Q 613 " --> pdb=" O ARG Q 609 " (cutoff:3.500A) Processing helix chain 'Q' and resid 617 through 635 removed outlier: 3.676A pdb=" N CYS Q 621 " --> pdb=" O ASP Q 617 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA Q 627 " --> pdb=" O CYS Q 623 " (cutoff:3.500A) Processing helix chain 'Q' and resid 669 through 674 removed outlier: 3.628A pdb=" N SER Q 673 " --> pdb=" O CYS Q 669 " (cutoff:3.500A) Processing helix chain 'R' and resid 114 through 118 removed outlier: 3.770A pdb=" N GLY R 117 " --> pdb=" O ALA R 114 " (cutoff:3.500A) Processing helix chain 'R' and resid 152 through 155 Processing helix chain 'R' and resid 185 through 191 Processing helix chain 'R' and resid 208 through 212 removed outlier: 3.886A pdb=" N ASN R 211 " --> pdb=" O SER R 208 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE R 212 " --> pdb=" O SER R 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 208 through 212' Processing helix chain 'R' and resid 214 through 219 removed outlier: 4.087A pdb=" N GLN R 218 " --> pdb=" O GLY R 215 " (cutoff:3.500A) Processing helix chain 'R' and resid 221 through 231 removed outlier: 4.193A pdb=" N CYS R 225 " --> pdb=" O LEU R 221 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N LEU R 228 " --> pdb=" O GLN R 224 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N LYS R 229 " --> pdb=" O CYS R 225 " (cutoff:3.500A) Processing helix chain 'R' and resid 232 through 235 Processing helix chain 'R' and resid 242 through 252 removed outlier: 4.688A pdb=" N PHE R 246 " --> pdb=" O ASP R 242 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU R 251 " --> pdb=" O VAL R 247 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LYS R 252 " --> pdb=" O ALA R 248 " (cutoff:3.500A) Processing helix chain 'R' and resid 261 through 263 No H-bonds generated for 'chain 'R' and resid 261 through 263' Processing helix chain 'R' and resid 264 through 278 removed outlier: 3.645A pdb=" N TYR R 271 " --> pdb=" O ALA R 267 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG R 273 " --> pdb=" O LEU R 269 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N GLU R 278 " --> pdb=" O THR R 274 " (cutoff:3.500A) Processing helix chain 'R' and resid 285 through 290 removed outlier: 3.665A pdb=" N SER R 289 " --> pdb=" O TRP R 285 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ALA R 290 " --> pdb=" O THR R 286 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 285 through 290' Processing helix chain 'R' and resid 344 through 348 Processing helix chain 'R' and resid 514 through 517 Processing helix chain 'R' and resid 531 through 535 removed outlier: 3.709A pdb=" N ASP R 534 " --> pdb=" O GLN R 531 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N PHE R 535 " --> pdb=" O GLY R 532 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 531 through 535' Processing helix chain 'R' and resid 545 through 550 Processing helix chain 'R' and resid 551 through 554 removed outlier: 3.712A pdb=" N LYS R 554 " --> pdb=" O ASN R 551 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 551 through 554' Processing helix chain 'R' and resid 568 through 574 Proline residue: R 574 - end of helix Processing helix chain 'R' and resid 575 through 584 removed outlier: 4.527A pdb=" N PHE R 579 " --> pdb=" O ARG R 575 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU R 581 " --> pdb=" O THR R 577 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU R 582 " --> pdb=" O ARG R 578 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N CYS R 584 " --> pdb=" O SER R 580 " (cutoff:3.500A) Processing helix chain 'R' and resid 584 through 589 removed outlier: 4.246A pdb=" N THR R 588 " --> pdb=" O CYS R 584 " (cutoff:3.500A) Processing helix chain 'R' and resid 590 through 596 removed outlier: 5.147A pdb=" N ALA R 594 " --> pdb=" O THR R 591 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N HIS R 596 " --> pdb=" O GLU R 593 " (cutoff:3.500A) Processing helix chain 'R' and resid 601 through 613 removed outlier: 3.702A pdb=" N CYS R 613 " --> pdb=" O ARG R 609 " (cutoff:3.500A) Processing helix chain 'R' and resid 617 through 635 removed outlier: 3.675A pdb=" N CYS R 621 " --> pdb=" O ASP R 617 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA R 627 " --> pdb=" O CYS R 623 " (cutoff:3.500A) Processing helix chain 'R' and resid 669 through 674 removed outlier: 3.629A pdb=" N SER R 673 " --> pdb=" O CYS R 669 " (cutoff:3.500A) Processing helix chain 'S' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS S 952 " --> pdb=" O ASP S 949 " (cutoff:3.500A) Processing helix chain 'S' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN S1023 " --> pdb=" O VAL S1019 " (cutoff:3.500A) Processing helix chain 'S' and resid 1049 through 1061 Processing helix chain 'S' and resid 1062 through 1067 removed outlier: 7.403A pdb=" N ASP S1066 " --> pdb=" O LEU S1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL S1067 " --> pdb=" O THR S1064 " (cutoff:3.500A) Processing helix chain 'S' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS S1073 " --> pdb=" O GLN S1069 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU S1074 " --> pdb=" O ASP S1070 " (cutoff:3.500A) Processing helix chain 'S' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL S1083 " --> pdb=" O PRO S1079 " (cutoff:3.500A) Processing helix chain 'S' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR S1103 " --> pdb=" O CYS S1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE S1104 " --> pdb=" O PHE S1100 " (cutoff:3.500A) Processing helix chain 'S' and resid 1131 through 1135 Processing helix chain 'S' and resid 1192 through 1196 Processing helix chain 'T' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS T 952 " --> pdb=" O ASP T 949 " (cutoff:3.500A) Processing helix chain 'T' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN T1023 " --> pdb=" O VAL T1019 " (cutoff:3.500A) Processing helix chain 'T' and resid 1049 through 1061 Processing helix chain 'T' and resid 1062 through 1067 removed outlier: 7.403A pdb=" N ASP T1066 " --> pdb=" O LEU T1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL T1067 " --> pdb=" O THR T1064 " (cutoff:3.500A) Processing helix chain 'T' and resid 1068 through 1075 removed outlier: 3.676A pdb=" N LYS T1073 " --> pdb=" O GLN T1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU T1074 " --> pdb=" O ASP T1070 " (cutoff:3.500A) Processing helix chain 'T' and resid 1077 through 1091 removed outlier: 3.524A pdb=" N VAL T1083 " --> pdb=" O PRO T1079 " (cutoff:3.500A) Processing helix chain 'T' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR T1103 " --> pdb=" O CYS T1099 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE T1104 " --> pdb=" O PHE T1100 " (cutoff:3.500A) Processing helix chain 'T' and resid 1131 through 1135 Processing helix chain 'T' and resid 1192 through 1196 Processing helix chain 'U' and resid 949 through 953 removed outlier: 3.770A pdb=" N HIS U 952 " --> pdb=" O ASP U 949 " (cutoff:3.500A) Processing helix chain 'U' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN U1023 " --> pdb=" O VAL U1019 " (cutoff:3.500A) Processing helix chain 'U' and resid 1049 through 1061 Processing helix chain 'U' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP U1066 " --> pdb=" O LEU U1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL U1067 " --> pdb=" O THR U1064 " (cutoff:3.500A) Processing helix chain 'U' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS U1073 " --> pdb=" O GLN U1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU U1074 " --> pdb=" O ASP U1070 " (cutoff:3.500A) Processing helix chain 'U' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL U1083 " --> pdb=" O PRO U1079 " (cutoff:3.500A) Processing helix chain 'U' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR U1103 " --> pdb=" O CYS U1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE U1104 " --> pdb=" O PHE U1100 " (cutoff:3.500A) Processing helix chain 'U' and resid 1130 through 1137 removed outlier: 4.237A pdb=" N ASN U1134 " --> pdb=" O CYS U1130 " (cutoff:3.500A) Processing helix chain 'U' and resid 1192 through 1196 Processing helix chain 'V' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS V 952 " --> pdb=" O ASP V 949 " (cutoff:3.500A) Processing helix chain 'V' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN V1023 " --> pdb=" O VAL V1019 " (cutoff:3.500A) Processing helix chain 'V' and resid 1049 through 1061 Processing helix chain 'V' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP V1066 " --> pdb=" O LEU V1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL V1067 " --> pdb=" O THR V1064 " (cutoff:3.500A) Processing helix chain 'V' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS V1073 " --> pdb=" O GLN V1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU V1074 " --> pdb=" O ASP V1070 " (cutoff:3.500A) Processing helix chain 'V' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL V1083 " --> pdb=" O PRO V1079 " (cutoff:3.500A) Processing helix chain 'V' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR V1103 " --> pdb=" O CYS V1099 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE V1104 " --> pdb=" O PHE V1100 " (cutoff:3.500A) Processing helix chain 'V' and resid 1131 through 1135 Processing helix chain 'V' and resid 1192 through 1196 Processing helix chain 'W' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS W 952 " --> pdb=" O ASP W 949 " (cutoff:3.500A) Processing helix chain 'W' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN W1023 " --> pdb=" O VAL W1019 " (cutoff:3.500A) Processing helix chain 'W' and resid 1049 through 1061 Processing helix chain 'W' and resid 1062 through 1067 removed outlier: 7.401A pdb=" N ASP W1066 " --> pdb=" O LEU W1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL W1067 " --> pdb=" O THR W1064 " (cutoff:3.500A) Processing helix chain 'W' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS W1073 " --> pdb=" O GLN W1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU W1074 " --> pdb=" O ASP W1070 " (cutoff:3.500A) Processing helix chain 'W' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL W1083 " --> pdb=" O PRO W1079 " (cutoff:3.500A) Processing helix chain 'W' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR W1103 " --> pdb=" O CYS W1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE W1104 " --> pdb=" O PHE W1100 " (cutoff:3.500A) Processing helix chain 'W' and resid 1131 through 1135 Processing helix chain 'W' and resid 1192 through 1196 Processing helix chain 'X' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS X 952 " --> pdb=" O ASP X 949 " (cutoff:3.500A) Processing helix chain 'X' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN X1023 " --> pdb=" O VAL X1019 " (cutoff:3.500A) Processing helix chain 'X' and resid 1049 through 1061 Processing helix chain 'X' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP X1066 " --> pdb=" O LEU X1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL X1067 " --> pdb=" O THR X1064 " (cutoff:3.500A) Processing helix chain 'X' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS X1073 " --> pdb=" O GLN X1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU X1074 " --> pdb=" O ASP X1070 " (cutoff:3.500A) Processing helix chain 'X' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL X1083 " --> pdb=" O PRO X1079 " (cutoff:3.500A) Processing helix chain 'X' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR X1103 " --> pdb=" O CYS X1099 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ILE X1104 " --> pdb=" O PHE X1100 " (cutoff:3.500A) Processing helix chain 'X' and resid 1131 through 1135 Processing helix chain 'X' and resid 1192 through 1196 Processing helix chain 'Y' and resid 949 through 953 removed outlier: 3.769A pdb=" N HIS Y 952 " --> pdb=" O ASP Y 949 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1017 through 1024 removed outlier: 3.847A pdb=" N ASN Y1023 " --> pdb=" O VAL Y1019 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1049 through 1061 Processing helix chain 'Y' and resid 1062 through 1067 removed outlier: 7.403A pdb=" N ASP Y1066 " --> pdb=" O LEU Y1063 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL Y1067 " --> pdb=" O THR Y1064 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1068 through 1075 removed outlier: 3.678A pdb=" N LYS Y1073 " --> pdb=" O GLN Y1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU Y1074 " --> pdb=" O ASP Y1070 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL Y1083 " --> pdb=" O PRO Y1079 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR Y1103 " --> pdb=" O CYS Y1099 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE Y1104 " --> pdb=" O PHE Y1100 " (cutoff:3.500A) Processing helix chain 'Y' and resid 1131 through 1135 Processing helix chain 'Y' and resid 1192 through 1196 Processing helix chain 'Z' and resid 949 through 953 removed outlier: 3.768A pdb=" N HIS Z 952 " --> pdb=" O ASP Z 949 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1017 through 1024 removed outlier: 3.846A pdb=" N ASN Z1023 " --> pdb=" O VAL Z1019 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1049 through 1061 Processing helix chain 'Z' and resid 1062 through 1067 removed outlier: 7.402A pdb=" N ASP Z1066 " --> pdb=" O LEU Z1063 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N VAL Z1067 " --> pdb=" O THR Z1064 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1068 through 1075 removed outlier: 3.677A pdb=" N LYS Z1073 " --> pdb=" O GLN Z1069 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU Z1074 " --> pdb=" O ASP Z1070 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1077 through 1091 removed outlier: 3.525A pdb=" N VAL Z1083 " --> pdb=" O PRO Z1079 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1097 through 1114 removed outlier: 5.295A pdb=" N THR Z1103 " --> pdb=" O CYS Z1099 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE Z1104 " --> pdb=" O PHE Z1100 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1132 through 1137 removed outlier: 4.295A pdb=" N GLU Z1137 " --> pdb=" O ARG Z1133 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1192 through 1196 Processing sheet with id=AA1, first strand: chain 'A' and resid 35 through 37 Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR A 51 " --> pdb=" O VAL A 43 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE A 72 " --> pdb=" O LEU A 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER A 83 " --> pdb=" O ASP A 75 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 103 through 104 Processing sheet with id=AA5, first strand: chain 'A' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR A 301 " --> pdb=" O SER A 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER A 330 " --> pdb=" O TYR A 301 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLN A 303 " --> pdb=" O GLY A 328 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N GLY A 328 " --> pdb=" O GLN A 303 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 350 through 352 Processing sheet with id=AA7, first strand: chain 'A' and resid 362 through 364 Processing sheet with id=AA8, first strand: chain 'A' and resid 389 through 391 Processing sheet with id=AA9, first strand: chain 'A' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA A 415 " --> pdb=" O ILE A 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER A 443 " --> pdb=" O GLU A 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL A 430 " --> pdb=" O THR A 441 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N THR A 441 " --> pdb=" O VAL A 430 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 480 through 484 Processing sheet with id=AB2, first strand: chain 'A' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS A 511 " --> pdb=" O GLN A 499 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS A 661 " --> pdb=" O LEU A 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU A 684 " --> pdb=" O CYS A 661 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 694 through 695 Processing sheet with id=AB5, first strand: chain 'A' and resid 709 through 711 Processing sheet with id=AB6, first strand: chain 'A' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP A 720 " --> pdb=" O CYS A 731 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'a' and resid 772 through 773 Processing sheet with id=AB8, first strand: chain 'a' and resid 841 through 844 Processing sheet with id=AB9, first strand: chain 'a' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA a 865 " --> pdb=" O LEU a 984 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'a' and resid 875 through 876 Processing sheet with id=AC2, first strand: chain 'a' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE a 907 " --> pdb=" O LEU a 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU a 893 " --> pdb=" O ILE a 907 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'a' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE a 934 " --> pdb=" O ILE a 927 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N GLU a 933 " --> pdb=" O LYS a 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU a 940 " --> pdb=" O PHE a 937 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'a' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU a 954 " --> pdb=" O LEU a 965 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU a 970 " --> pdb=" O LEU a 966 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'a' and resid 1144 through 1146 Processing sheet with id=AC6, first strand: chain 'a' and resid 1150 through 1151 Processing sheet with id=AC7, first strand: chain 'a' and resid 1182 through 1183 Processing sheet with id=AC8, first strand: chain 'B' and resid 35 through 37 Processing sheet with id=AC9, first strand: chain 'B' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR B 51 " --> pdb=" O VAL B 43 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE B 72 " --> pdb=" O LEU B 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER B 83 " --> pdb=" O ASP B 75 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 103 through 104 Processing sheet with id=AD3, first strand: chain 'B' and resid 300 through 305 removed outlier: 6.008A pdb=" N TYR B 301 " --> pdb=" O SER B 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER B 330 " --> pdb=" O TYR B 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN B 303 " --> pdb=" O GLY B 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY B 328 " --> pdb=" O GLN B 303 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 350 through 352 Processing sheet with id=AD5, first strand: chain 'B' and resid 362 through 364 Processing sheet with id=AD6, first strand: chain 'B' and resid 389 through 391 Processing sheet with id=AD7, first strand: chain 'B' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA B 415 " --> pdb=" O ILE B 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER B 443 " --> pdb=" O GLU B 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL B 430 " --> pdb=" O THR B 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR B 441 " --> pdb=" O VAL B 430 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 480 through 484 Processing sheet with id=AD9, first strand: chain 'B' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS B 511 " --> pdb=" O GLN B 499 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS B 661 " --> pdb=" O LEU B 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU B 684 " --> pdb=" O CYS B 661 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'B' and resid 694 through 695 Processing sheet with id=AE3, first strand: chain 'B' and resid 709 through 711 Processing sheet with id=AE4, first strand: chain 'B' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP B 720 " --> pdb=" O CYS B 731 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'b' and resid 772 through 773 Processing sheet with id=AE6, first strand: chain 'b' and resid 841 through 844 Processing sheet with id=AE7, first strand: chain 'b' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA b 865 " --> pdb=" O LEU b 984 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'b' and resid 875 through 876 Processing sheet with id=AE9, first strand: chain 'b' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE b 907 " --> pdb=" O LEU b 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU b 893 " --> pdb=" O ILE b 907 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'b' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE b 934 " --> pdb=" O ILE b 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU b 933 " --> pdb=" O LYS b 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU b 940 " --> pdb=" O PHE b 937 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'b' and resid 954 through 958 removed outlier: 3.811A pdb=" N GLU b 954 " --> pdb=" O LEU b 965 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU b 970 " --> pdb=" O LEU b 966 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'b' and resid 1144 through 1146 Processing sheet with id=AF4, first strand: chain 'b' and resid 1150 through 1151 Processing sheet with id=AF5, first strand: chain 'b' and resid 1182 through 1183 Processing sheet with id=AF6, first strand: chain 'C' and resid 772 through 773 Processing sheet with id=AF7, first strand: chain 'C' and resid 841 through 844 Processing sheet with id=AF8, first strand: chain 'C' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA C 865 " --> pdb=" O LEU C 984 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'C' and resid 875 through 876 Processing sheet with id=AG1, first strand: chain 'C' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE C 907 " --> pdb=" O LEU C 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU C 893 " --> pdb=" O ILE C 907 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'C' and resid 925 through 927 removed outlier: 3.678A pdb=" N ILE C 934 " --> pdb=" O ILE C 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU C 933 " --> pdb=" O LYS C 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU C 940 " --> pdb=" O PHE C 937 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'C' and resid 954 through 958 removed outlier: 3.813A pdb=" N GLU C 954 " --> pdb=" O LEU C 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU C 970 " --> pdb=" O LEU C 966 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'C' and resid 1144 through 1146 Processing sheet with id=AG5, first strand: chain 'C' and resid 1150 through 1151 Processing sheet with id=AG6, first strand: chain 'C' and resid 1182 through 1183 Processing sheet with id=AG7, first strand: chain 'c' and resid 772 through 773 Processing sheet with id=AG8, first strand: chain 'c' and resid 841 through 844 Processing sheet with id=AG9, first strand: chain 'c' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA c 865 " --> pdb=" O LEU c 984 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'c' and resid 875 through 876 Processing sheet with id=AH2, first strand: chain 'c' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE c 907 " --> pdb=" O LEU c 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU c 893 " --> pdb=" O ILE c 907 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'c' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE c 934 " --> pdb=" O ILE c 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU c 933 " --> pdb=" O LYS c 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU c 940 " --> pdb=" O PHE c 937 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'c' and resid 954 through 958 removed outlier: 3.813A pdb=" N GLU c 954 " --> pdb=" O LEU c 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU c 970 " --> pdb=" O LEU c 966 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'c' and resid 1144 through 1146 Processing sheet with id=AH6, first strand: chain 'c' and resid 1150 through 1151 Processing sheet with id=AH7, first strand: chain 'c' and resid 1182 through 1183 Processing sheet with id=AH8, first strand: chain 'D' and resid 772 through 773 Processing sheet with id=AH9, first strand: chain 'D' and resid 841 through 844 Processing sheet with id=AI1, first strand: chain 'D' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA D 865 " --> pdb=" O LEU D 984 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'D' and resid 875 through 876 Processing sheet with id=AI3, first strand: chain 'D' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE D 907 " --> pdb=" O LEU D 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU D 893 " --> pdb=" O ILE D 907 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'D' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE D 934 " --> pdb=" O ILE D 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU D 933 " --> pdb=" O LYS D 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU D 940 " --> pdb=" O PHE D 937 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'D' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU D 954 " --> pdb=" O LEU D 965 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU D 970 " --> pdb=" O LEU D 966 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'D' and resid 1144 through 1146 Processing sheet with id=AI7, first strand: chain 'D' and resid 1182 through 1183 Processing sheet with id=AI8, first strand: chain 'd' and resid 772 through 773 Processing sheet with id=AI9, first strand: chain 'd' and resid 841 through 844 Processing sheet with id=AJ1, first strand: chain 'd' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA d 865 " --> pdb=" O LEU d 984 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'd' and resid 875 through 876 Processing sheet with id=AJ3, first strand: chain 'd' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE d 907 " --> pdb=" O LEU d 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU d 893 " --> pdb=" O ILE d 907 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'd' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE d 934 " --> pdb=" O ILE d 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU d 933 " --> pdb=" O LYS d 944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU d 940 " --> pdb=" O PHE d 937 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'd' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU d 954 " --> pdb=" O LEU d 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU d 970 " --> pdb=" O LEU d 966 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'd' and resid 1144 through 1146 Processing sheet with id=AJ7, first strand: chain 'd' and resid 1150 through 1151 Processing sheet with id=AJ8, first strand: chain 'd' and resid 1182 through 1183 Processing sheet with id=AJ9, first strand: chain 'E' and resid 35 through 37 Processing sheet with id=AK1, first strand: chain 'E' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR E 51 " --> pdb=" O VAL E 43 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'E' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE E 72 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER E 83 " --> pdb=" O ASP E 75 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'E' and resid 103 through 104 Processing sheet with id=AK4, first strand: chain 'E' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR E 301 " --> pdb=" O SER E 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER E 330 " --> pdb=" O TYR E 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN E 303 " --> pdb=" O GLY E 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY E 328 " --> pdb=" O GLN E 303 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'E' and resid 350 through 352 Processing sheet with id=AK6, first strand: chain 'E' and resid 362 through 364 Processing sheet with id=AK7, first strand: chain 'E' and resid 389 through 391 Processing sheet with id=AK8, first strand: chain 'E' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA E 415 " --> pdb=" O ILE E 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER E 443 " --> pdb=" O GLU E 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL E 430 " --> pdb=" O THR E 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR E 441 " --> pdb=" O VAL E 430 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'E' and resid 480 through 484 Processing sheet with id=AL1, first strand: chain 'E' and resid 498 through 499 removed outlier: 3.542A pdb=" N LYS E 511 " --> pdb=" O GLN E 499 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'E' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS E 661 " --> pdb=" O LEU E 684 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N LEU E 684 " --> pdb=" O CYS E 661 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'E' and resid 694 through 695 Processing sheet with id=AL4, first strand: chain 'E' and resid 709 through 711 Processing sheet with id=AL5, first strand: chain 'E' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP E 720 " --> pdb=" O CYS E 731 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'e' and resid 772 through 773 Processing sheet with id=AL7, first strand: chain 'e' and resid 841 through 844 Processing sheet with id=AL8, first strand: chain 'e' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA e 865 " --> pdb=" O LEU e 984 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'e' and resid 875 through 876 Processing sheet with id=AM1, first strand: chain 'e' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE e 907 " --> pdb=" O LEU e 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU e 893 " --> pdb=" O ILE e 907 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'e' and resid 925 through 927 removed outlier: 3.680A pdb=" N ILE e 934 " --> pdb=" O ILE e 927 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N GLU e 933 " --> pdb=" O LYS e 944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU e 940 " --> pdb=" O PHE e 937 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'e' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU e 954 " --> pdb=" O LEU e 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU e 970 " --> pdb=" O LEU e 966 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'e' and resid 1144 through 1146 Processing sheet with id=AM5, first strand: chain 'e' and resid 1150 through 1151 Processing sheet with id=AM6, first strand: chain 'e' and resid 1182 through 1183 Processing sheet with id=AM7, first strand: chain 'F' and resid 35 through 37 Processing sheet with id=AM8, first strand: chain 'F' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR F 51 " --> pdb=" O VAL F 43 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'F' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE F 72 " --> pdb=" O LEU F 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER F 83 " --> pdb=" O ASP F 75 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'F' and resid 103 through 104 Processing sheet with id=AN2, first strand: chain 'F' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR F 301 " --> pdb=" O SER F 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER F 330 " --> pdb=" O TYR F 301 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLN F 303 " --> pdb=" O GLY F 328 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY F 328 " --> pdb=" O GLN F 303 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'F' and resid 350 through 352 Processing sheet with id=AN4, first strand: chain 'F' and resid 362 through 364 Processing sheet with id=AN5, first strand: chain 'F' and resid 389 through 391 Processing sheet with id=AN6, first strand: chain 'F' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA F 415 " --> pdb=" O ILE F 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER F 443 " --> pdb=" O GLU F 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL F 430 " --> pdb=" O THR F 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR F 441 " --> pdb=" O VAL F 430 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU F 448 " --> pdb=" O SER F 454 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'F' and resid 480 through 484 Processing sheet with id=AN8, first strand: chain 'F' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS F 511 " --> pdb=" O GLN F 499 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'F' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS F 661 " --> pdb=" O LEU F 684 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N LEU F 684 " --> pdb=" O CYS F 661 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'F' and resid 694 through 695 Processing sheet with id=AO2, first strand: chain 'F' and resid 709 through 711 Processing sheet with id=AO3, first strand: chain 'F' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP F 720 " --> pdb=" O CYS F 731 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'f' and resid 772 through 773 Processing sheet with id=AO5, first strand: chain 'f' and resid 841 through 844 Processing sheet with id=AO6, first strand: chain 'f' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA f 865 " --> pdb=" O LEU f 984 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'f' and resid 875 through 876 Processing sheet with id=AO8, first strand: chain 'f' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE f 907 " --> pdb=" O LEU f 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU f 893 " --> pdb=" O ILE f 907 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'f' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE f 934 " --> pdb=" O ILE f 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU f 933 " --> pdb=" O LYS f 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU f 940 " --> pdb=" O PHE f 937 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'f' and resid 954 through 958 removed outlier: 3.811A pdb=" N GLU f 954 " --> pdb=" O LEU f 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU f 970 " --> pdb=" O LEU f 966 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'f' and resid 1144 through 1146 Processing sheet with id=AP3, first strand: chain 'f' and resid 1150 through 1151 Processing sheet with id=AP4, first strand: chain 'f' and resid 1182 through 1183 Processing sheet with id=AP5, first strand: chain 'G' and resid 35 through 37 Processing sheet with id=AP6, first strand: chain 'G' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR G 51 " --> pdb=" O VAL G 43 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'G' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE G 72 " --> pdb=" O LEU G 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER G 83 " --> pdb=" O ASP G 75 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N VAL G 102 " --> pdb=" O VAL G 109 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'G' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR G 301 " --> pdb=" O SER G 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER G 330 " --> pdb=" O TYR G 301 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLN G 303 " --> pdb=" O GLY G 328 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLY G 328 " --> pdb=" O GLN G 303 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'G' and resid 350 through 352 Processing sheet with id=AQ1, first strand: chain 'G' and resid 362 through 364 Processing sheet with id=AQ2, first strand: chain 'G' and resid 389 through 391 Processing sheet with id=AQ3, first strand: chain 'G' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA G 415 " --> pdb=" O ILE G 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER G 443 " --> pdb=" O GLU G 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL G 430 " --> pdb=" O THR G 441 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N THR G 441 " --> pdb=" O VAL G 430 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'G' and resid 480 through 484 Processing sheet with id=AQ5, first strand: chain 'G' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS G 511 " --> pdb=" O GLN G 499 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'G' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS G 661 " --> pdb=" O LEU G 684 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LEU G 684 " --> pdb=" O CYS G 661 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'G' and resid 694 through 695 Processing sheet with id=AQ8, first strand: chain 'G' and resid 709 through 711 Processing sheet with id=AQ9, first strand: chain 'G' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP G 720 " --> pdb=" O CYS G 731 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'H' and resid 35 through 37 Processing sheet with id=AR2, first strand: chain 'H' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR H 51 " --> pdb=" O VAL H 43 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'H' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE H 72 " --> pdb=" O LEU H 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER H 83 " --> pdb=" O ASP H 75 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'H' and resid 103 through 104 Processing sheet with id=AR5, first strand: chain 'H' and resid 300 through 305 removed outlier: 6.008A pdb=" N TYR H 301 " --> pdb=" O SER H 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER H 330 " --> pdb=" O TYR H 301 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLN H 303 " --> pdb=" O GLY H 328 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY H 328 " --> pdb=" O GLN H 303 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'H' and resid 350 through 352 Processing sheet with id=AR7, first strand: chain 'H' and resid 362 through 364 Processing sheet with id=AR8, first strand: chain 'H' and resid 389 through 391 Processing sheet with id=AR9, first strand: chain 'H' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA H 415 " --> pdb=" O ILE H 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER H 443 " --> pdb=" O GLU H 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL H 430 " --> pdb=" O THR H 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR H 441 " --> pdb=" O VAL H 430 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'H' and resid 480 through 484 Processing sheet with id=AS2, first strand: chain 'H' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS H 511 " --> pdb=" O GLN H 499 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'H' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS H 661 " --> pdb=" O LEU H 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU H 684 " --> pdb=" O CYS H 661 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'H' and resid 694 through 695 Processing sheet with id=AS5, first strand: chain 'H' and resid 709 through 711 Processing sheet with id=AS6, first strand: chain 'H' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP H 720 " --> pdb=" O CYS H 731 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'I' and resid 35 through 37 Processing sheet with id=AS8, first strand: chain 'I' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR I 51 " --> pdb=" O VAL I 43 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'I' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE I 72 " --> pdb=" O LEU I 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER I 83 " --> pdb=" O ASP I 75 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'I' and resid 103 through 104 Processing sheet with id=AT2, first strand: chain 'I' and resid 300 through 305 removed outlier: 6.010A pdb=" N TYR I 301 " --> pdb=" O SER I 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER I 330 " --> pdb=" O TYR I 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN I 303 " --> pdb=" O GLY I 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY I 328 " --> pdb=" O GLN I 303 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'I' and resid 350 through 352 Processing sheet with id=AT4, first strand: chain 'I' and resid 362 through 364 Processing sheet with id=AT5, first strand: chain 'I' and resid 389 through 391 Processing sheet with id=AT6, first strand: chain 'I' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA I 415 " --> pdb=" O ILE I 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER I 443 " --> pdb=" O GLU I 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL I 430 " --> pdb=" O THR I 441 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N THR I 441 " --> pdb=" O VAL I 430 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'I' and resid 480 through 484 Processing sheet with id=AT8, first strand: chain 'I' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS I 511 " --> pdb=" O GLN I 499 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'I' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS I 661 " --> pdb=" O LEU I 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU I 684 " --> pdb=" O CYS I 661 " (cutoff:3.500A) Processing sheet with id=AU1, first strand: chain 'I' and resid 694 through 695 Processing sheet with id=AU2, first strand: chain 'I' and resid 709 through 711 Processing sheet with id=AU3, first strand: chain 'I' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP I 720 " --> pdb=" O CYS I 731 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'J' and resid 35 through 37 Processing sheet with id=AU5, first strand: chain 'J' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR J 51 " --> pdb=" O VAL J 43 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'J' and resid 58 through 63 removed outlier: 6.775A pdb=" N ILE J 72 " --> pdb=" O LEU J 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER J 83 " --> pdb=" O ASP J 75 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'J' and resid 103 through 104 Processing sheet with id=AU8, first strand: chain 'J' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR J 301 " --> pdb=" O SER J 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER J 330 " --> pdb=" O TYR J 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN J 303 " --> pdb=" O GLY J 328 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY J 328 " --> pdb=" O GLN J 303 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'J' and resid 350 through 352 Processing sheet with id=AV1, first strand: chain 'J' and resid 362 through 364 Processing sheet with id=AV2, first strand: chain 'J' and resid 389 through 391 Processing sheet with id=AV3, first strand: chain 'J' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA J 415 " --> pdb=" O ILE J 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER J 443 " --> pdb=" O GLU J 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL J 430 " --> pdb=" O THR J 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR J 441 " --> pdb=" O VAL J 430 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'J' and resid 480 through 484 Processing sheet with id=AV5, first strand: chain 'J' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS J 511 " --> pdb=" O GLN J 499 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'J' and resid 657 through 662 removed outlier: 3.792A pdb=" N CYS J 661 " --> pdb=" O LEU J 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU J 684 " --> pdb=" O CYS J 661 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'J' and resid 694 through 695 Processing sheet with id=AV8, first strand: chain 'J' and resid 709 through 711 Processing sheet with id=AV9, first strand: chain 'J' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP J 720 " --> pdb=" O CYS J 731 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'K' and resid 35 through 37 Processing sheet with id=AW2, first strand: chain 'K' and resid 42 through 44 removed outlier: 3.626A pdb=" N TYR K 51 " --> pdb=" O VAL K 43 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'K' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE K 72 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER K 83 " --> pdb=" O ASP K 75 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'K' and resid 103 through 104 Processing sheet with id=AW5, first strand: chain 'K' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR K 301 " --> pdb=" O SER K 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER K 330 " --> pdb=" O TYR K 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN K 303 " --> pdb=" O GLY K 328 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY K 328 " --> pdb=" O GLN K 303 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'K' and resid 350 through 352 Processing sheet with id=AW7, first strand: chain 'K' and resid 362 through 364 Processing sheet with id=AW8, first strand: chain 'K' and resid 389 through 391 Processing sheet with id=AW9, first strand: chain 'K' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA K 415 " --> pdb=" O ILE K 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER K 443 " --> pdb=" O GLU K 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL K 430 " --> pdb=" O THR K 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR K 441 " --> pdb=" O VAL K 430 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'K' and resid 480 through 484 Processing sheet with id=AX2, first strand: chain 'K' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS K 511 " --> pdb=" O GLN K 499 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'K' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS K 661 " --> pdb=" O LEU K 684 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LEU K 684 " --> pdb=" O CYS K 661 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'K' and resid 694 through 695 Processing sheet with id=AX5, first strand: chain 'K' and resid 709 through 711 Processing sheet with id=AX6, first strand: chain 'K' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP K 720 " --> pdb=" O CYS K 731 " (cutoff:3.500A) Processing sheet with id=AX7, first strand: chain 'L' and resid 35 through 37 Processing sheet with id=AX8, first strand: chain 'L' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR L 51 " --> pdb=" O VAL L 43 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'L' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE L 72 " --> pdb=" O LEU L 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER L 83 " --> pdb=" O ASP L 75 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'L' and resid 103 through 104 Processing sheet with id=AY2, first strand: chain 'L' and resid 300 through 305 removed outlier: 6.008A pdb=" N TYR L 301 " --> pdb=" O SER L 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER L 330 " --> pdb=" O TYR L 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN L 303 " --> pdb=" O GLY L 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY L 328 " --> pdb=" O GLN L 303 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'L' and resid 350 through 352 Processing sheet with id=AY4, first strand: chain 'L' and resid 362 through 364 Processing sheet with id=AY5, first strand: chain 'L' and resid 389 through 391 Processing sheet with id=AY6, first strand: chain 'L' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA L 415 " --> pdb=" O ILE L 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER L 443 " --> pdb=" O GLU L 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL L 430 " --> pdb=" O THR L 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR L 441 " --> pdb=" O VAL L 430 " (cutoff:3.500A) Processing sheet with id=AY7, first strand: chain 'L' and resid 480 through 484 Processing sheet with id=AY8, first strand: chain 'L' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS L 511 " --> pdb=" O GLN L 499 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'L' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS L 661 " --> pdb=" O LEU L 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU L 684 " --> pdb=" O CYS L 661 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'L' and resid 694 through 695 Processing sheet with id=AZ2, first strand: chain 'L' and resid 709 through 711 Processing sheet with id=AZ3, first strand: chain 'L' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP L 720 " --> pdb=" O CYS L 731 " (cutoff:3.500A) Processing sheet with id=AZ4, first strand: chain 'M' and resid 35 through 37 Processing sheet with id=AZ5, first strand: chain 'M' and resid 42 through 44 removed outlier: 3.626A pdb=" N TYR M 51 " --> pdb=" O VAL M 43 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'M' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE M 72 " --> pdb=" O LEU M 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER M 83 " --> pdb=" O ASP M 75 " (cutoff:3.500A) Processing sheet with id=AZ7, first strand: chain 'M' and resid 103 through 104 Processing sheet with id=AZ8, first strand: chain 'M' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR M 301 " --> pdb=" O SER M 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER M 330 " --> pdb=" O TYR M 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN M 303 " --> pdb=" O GLY M 328 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLY M 328 " --> pdb=" O GLN M 303 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'M' and resid 350 through 352 Processing sheet with id=BA1, first strand: chain 'M' and resid 362 through 364 Processing sheet with id=BA2, first strand: chain 'M' and resid 389 through 391 Processing sheet with id=BA3, first strand: chain 'M' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA M 415 " --> pdb=" O ILE M 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER M 443 " --> pdb=" O GLU M 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL M 430 " --> pdb=" O THR M 441 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N THR M 441 " --> pdb=" O VAL M 430 " (cutoff:3.500A) Processing sheet with id=BA4, first strand: chain 'M' and resid 480 through 484 Processing sheet with id=BA5, first strand: chain 'M' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS M 511 " --> pdb=" O GLN M 499 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'M' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS M 661 " --> pdb=" O LEU M 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU M 684 " --> pdb=" O CYS M 661 " (cutoff:3.500A) Processing sheet with id=BA7, first strand: chain 'M' and resid 694 through 695 Processing sheet with id=BA8, first strand: chain 'M' and resid 709 through 711 Processing sheet with id=BA9, first strand: chain 'M' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP M 720 " --> pdb=" O CYS M 731 " (cutoff:3.500A) Processing sheet with id=BB1, first strand: chain 'N' and resid 35 through 37 Processing sheet with id=BB2, first strand: chain 'N' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR N 51 " --> pdb=" O VAL N 43 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'N' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE N 72 " --> pdb=" O LEU N 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER N 83 " --> pdb=" O ASP N 75 " (cutoff:3.500A) Processing sheet with id=BB4, first strand: chain 'N' and resid 103 through 104 Processing sheet with id=BB5, first strand: chain 'N' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR N 301 " --> pdb=" O SER N 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER N 330 " --> pdb=" O TYR N 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN N 303 " --> pdb=" O GLY N 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY N 328 " --> pdb=" O GLN N 303 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'N' and resid 350 through 352 Processing sheet with id=BB7, first strand: chain 'N' and resid 362 through 364 Processing sheet with id=BB8, first strand: chain 'N' and resid 389 through 391 Processing sheet with id=BB9, first strand: chain 'N' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA N 415 " --> pdb=" O ILE N 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER N 443 " --> pdb=" O GLU N 428 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N VAL N 430 " --> pdb=" O THR N 441 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N THR N 441 " --> pdb=" O VAL N 430 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'N' and resid 480 through 484 Processing sheet with id=BC2, first strand: chain 'N' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS N 511 " --> pdb=" O GLN N 499 " (cutoff:3.500A) Processing sheet with id=BC3, first strand: chain 'N' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS N 661 " --> pdb=" O LEU N 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU N 684 " --> pdb=" O CYS N 661 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 'N' and resid 694 through 695 Processing sheet with id=BC5, first strand: chain 'N' and resid 709 through 711 Processing sheet with id=BC6, first strand: chain 'N' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP N 720 " --> pdb=" O CYS N 731 " (cutoff:3.500A) Processing sheet with id=BC7, first strand: chain 'O' and resid 35 through 37 Processing sheet with id=BC8, first strand: chain 'O' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR O 51 " --> pdb=" O VAL O 43 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain 'O' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE O 72 " --> pdb=" O LEU O 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER O 83 " --> pdb=" O ASP O 75 " (cutoff:3.500A) Processing sheet with id=BD1, first strand: chain 'O' and resid 103 through 104 Processing sheet with id=BD2, first strand: chain 'O' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR O 301 " --> pdb=" O SER O 330 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER O 330 " --> pdb=" O TYR O 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN O 303 " --> pdb=" O GLY O 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY O 328 " --> pdb=" O GLN O 303 " (cutoff:3.500A) Processing sheet with id=BD3, first strand: chain 'O' and resid 350 through 352 Processing sheet with id=BD4, first strand: chain 'O' and resid 362 through 364 Processing sheet with id=BD5, first strand: chain 'O' and resid 389 through 391 Processing sheet with id=BD6, first strand: chain 'O' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA O 415 " --> pdb=" O ILE O 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER O 443 " --> pdb=" O GLU O 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL O 430 " --> pdb=" O THR O 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR O 441 " --> pdb=" O VAL O 430 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU O 448 " --> pdb=" O SER O 454 " (cutoff:3.500A) Processing sheet with id=BD7, first strand: chain 'O' and resid 480 through 484 Processing sheet with id=BD8, first strand: chain 'O' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS O 511 " --> pdb=" O GLN O 499 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'O' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS O 661 " --> pdb=" O LEU O 684 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N LEU O 684 " --> pdb=" O CYS O 661 " (cutoff:3.500A) Processing sheet with id=BE1, first strand: chain 'O' and resid 694 through 695 Processing sheet with id=BE2, first strand: chain 'O' and resid 709 through 711 Processing sheet with id=BE3, first strand: chain 'O' and resid 720 through 722 removed outlier: 3.945A pdb=" N ASP O 720 " --> pdb=" O CYS O 731 " (cutoff:3.500A) Processing sheet with id=BE4, first strand: chain 'P' and resid 35 through 37 Processing sheet with id=BE5, first strand: chain 'P' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR P 51 " --> pdb=" O VAL P 43 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'P' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE P 72 " --> pdb=" O LEU P 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER P 83 " --> pdb=" O ASP P 75 " (cutoff:3.500A) Processing sheet with id=BE7, first strand: chain 'P' and resid 103 through 104 Processing sheet with id=BE8, first strand: chain 'P' and resid 300 through 305 removed outlier: 6.008A pdb=" N TYR P 301 " --> pdb=" O SER P 330 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N SER P 330 " --> pdb=" O TYR P 301 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLN P 303 " --> pdb=" O GLY P 328 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N GLY P 328 " --> pdb=" O GLN P 303 " (cutoff:3.500A) Processing sheet with id=BE9, first strand: chain 'P' and resid 350 through 352 Processing sheet with id=BF1, first strand: chain 'P' and resid 362 through 364 Processing sheet with id=BF2, first strand: chain 'P' and resid 389 through 391 Processing sheet with id=BF3, first strand: chain 'P' and resid 415 through 416 removed outlier: 3.507A pdb=" N ALA P 415 " --> pdb=" O ILE P 425 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N SER P 443 " --> pdb=" O GLU P 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL P 430 " --> pdb=" O THR P 441 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N THR P 441 " --> pdb=" O VAL P 430 " (cutoff:3.500A) Processing sheet with id=BF4, first strand: chain 'P' and resid 480 through 484 Processing sheet with id=BF5, first strand: chain 'P' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS P 511 " --> pdb=" O GLN P 499 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'P' and resid 657 through 662 removed outlier: 3.790A pdb=" N CYS P 661 " --> pdb=" O LEU P 684 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N LEU P 684 " --> pdb=" O CYS P 661 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain 'P' and resid 694 through 695 Processing sheet with id=BF8, first strand: chain 'P' and resid 709 through 711 Processing sheet with id=BF9, first strand: chain 'P' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP P 720 " --> pdb=" O CYS P 731 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'Q' and resid 35 through 37 Processing sheet with id=BG2, first strand: chain 'Q' and resid 42 through 44 removed outlier: 3.627A pdb=" N TYR Q 51 " --> pdb=" O VAL Q 43 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'Q' and resid 58 through 63 removed outlier: 6.773A pdb=" N ILE Q 72 " --> pdb=" O LEU Q 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER Q 83 " --> pdb=" O ASP Q 75 " (cutoff:3.500A) Processing sheet with id=BG4, first strand: chain 'Q' and resid 103 through 104 Processing sheet with id=BG5, first strand: chain 'Q' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR Q 301 " --> pdb=" O SER Q 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER Q 330 " --> pdb=" O TYR Q 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN Q 303 " --> pdb=" O GLY Q 328 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N GLY Q 328 " --> pdb=" O GLN Q 303 " (cutoff:3.500A) Processing sheet with id=BG6, first strand: chain 'Q' and resid 350 through 352 Processing sheet with id=BG7, first strand: chain 'Q' and resid 362 through 364 Processing sheet with id=BG8, first strand: chain 'Q' and resid 389 through 391 Processing sheet with id=BG9, first strand: chain 'Q' and resid 415 through 416 removed outlier: 3.508A pdb=" N ALA Q 415 " --> pdb=" O ILE Q 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER Q 443 " --> pdb=" O GLU Q 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL Q 430 " --> pdb=" O THR Q 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR Q 441 " --> pdb=" O VAL Q 430 " (cutoff:3.500A) Processing sheet with id=BH1, first strand: chain 'Q' and resid 480 through 484 Processing sheet with id=BH2, first strand: chain 'Q' and resid 498 through 499 removed outlier: 3.543A pdb=" N LYS Q 511 " --> pdb=" O GLN Q 499 " (cutoff:3.500A) Processing sheet with id=BH3, first strand: chain 'Q' and resid 657 through 662 removed outlier: 3.792A pdb=" N CYS Q 661 " --> pdb=" O LEU Q 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU Q 684 " --> pdb=" O CYS Q 661 " (cutoff:3.500A) Processing sheet with id=BH4, first strand: chain 'Q' and resid 694 through 695 Processing sheet with id=BH5, first strand: chain 'Q' and resid 709 through 711 Processing sheet with id=BH6, first strand: chain 'Q' and resid 720 through 722 removed outlier: 3.943A pdb=" N ASP Q 720 " --> pdb=" O CYS Q 731 " (cutoff:3.500A) Processing sheet with id=BH7, first strand: chain 'R' and resid 35 through 37 Processing sheet with id=BH8, first strand: chain 'R' and resid 42 through 44 removed outlier: 3.628A pdb=" N TYR R 51 " --> pdb=" O VAL R 43 " (cutoff:3.500A) Processing sheet with id=BH9, first strand: chain 'R' and resid 58 through 63 removed outlier: 6.774A pdb=" N ILE R 72 " --> pdb=" O LEU R 61 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER R 83 " --> pdb=" O ASP R 75 " (cutoff:3.500A) Processing sheet with id=BI1, first strand: chain 'R' and resid 103 through 104 Processing sheet with id=BI2, first strand: chain 'R' and resid 300 through 305 removed outlier: 6.009A pdb=" N TYR R 301 " --> pdb=" O SER R 330 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N SER R 330 " --> pdb=" O TYR R 301 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N GLN R 303 " --> pdb=" O GLY R 328 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N GLY R 328 " --> pdb=" O GLN R 303 " (cutoff:3.500A) Processing sheet with id=BI3, first strand: chain 'R' and resid 350 through 352 Processing sheet with id=BI4, first strand: chain 'R' and resid 362 through 364 Processing sheet with id=BI5, first strand: chain 'R' and resid 389 through 391 Processing sheet with id=BI6, first strand: chain 'R' and resid 415 through 416 removed outlier: 3.509A pdb=" N ALA R 415 " --> pdb=" O ILE R 425 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER R 443 " --> pdb=" O GLU R 428 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N VAL R 430 " --> pdb=" O THR R 441 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N THR R 441 " --> pdb=" O VAL R 430 " (cutoff:3.500A) Processing sheet with id=BI7, first strand: chain 'R' and resid 480 through 484 Processing sheet with id=BI8, first strand: chain 'R' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS R 511 " --> pdb=" O GLN R 499 " (cutoff:3.500A) Processing sheet with id=BI9, first strand: chain 'R' and resid 657 through 662 removed outlier: 3.791A pdb=" N CYS R 661 " --> pdb=" O LEU R 684 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU R 684 " --> pdb=" O CYS R 661 " (cutoff:3.500A) Processing sheet with id=BJ1, first strand: chain 'R' and resid 694 through 695 Processing sheet with id=BJ2, first strand: chain 'R' and resid 709 through 711 Processing sheet with id=BJ3, first strand: chain 'R' and resid 720 through 722 removed outlier: 3.944A pdb=" N ASP R 720 " --> pdb=" O CYS R 731 " (cutoff:3.500A) Processing sheet with id=BJ4, first strand: chain 'S' and resid 772 through 773 Processing sheet with id=BJ5, first strand: chain 'S' and resid 841 through 844 Processing sheet with id=BJ6, first strand: chain 'S' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA S 865 " --> pdb=" O LEU S 984 " (cutoff:3.500A) Processing sheet with id=BJ7, first strand: chain 'S' and resid 875 through 876 Processing sheet with id=BJ8, first strand: chain 'S' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE S 907 " --> pdb=" O LEU S 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU S 893 " --> pdb=" O ILE S 907 " (cutoff:3.500A) Processing sheet with id=BJ9, first strand: chain 'S' and resid 925 through 927 removed outlier: 3.678A pdb=" N ILE S 934 " --> pdb=" O ILE S 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU S 933 " --> pdb=" O LYS S 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU S 940 " --> pdb=" O PHE S 937 " (cutoff:3.500A) Processing sheet with id=BK1, first strand: chain 'S' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU S 954 " --> pdb=" O LEU S 965 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU S 970 " --> pdb=" O LEU S 966 " (cutoff:3.500A) Processing sheet with id=BK2, first strand: chain 'S' and resid 1144 through 1146 Processing sheet with id=BK3, first strand: chain 'S' and resid 1150 through 1151 Processing sheet with id=BK4, first strand: chain 'S' and resid 1182 through 1183 Processing sheet with id=BK5, first strand: chain 'T' and resid 772 through 773 Processing sheet with id=BK6, first strand: chain 'T' and resid 841 through 844 Processing sheet with id=BK7, first strand: chain 'T' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA T 865 " --> pdb=" O LEU T 984 " (cutoff:3.500A) Processing sheet with id=BK8, first strand: chain 'T' and resid 875 through 876 Processing sheet with id=BK9, first strand: chain 'T' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE T 907 " --> pdb=" O LEU T 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU T 893 " --> pdb=" O ILE T 907 " (cutoff:3.500A) Processing sheet with id=BL1, first strand: chain 'T' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE T 934 " --> pdb=" O ILE T 927 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N GLU T 933 " --> pdb=" O LYS T 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU T 940 " --> pdb=" O PHE T 937 " (cutoff:3.500A) Processing sheet with id=BL2, first strand: chain 'T' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU T 954 " --> pdb=" O LEU T 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU T 970 " --> pdb=" O LEU T 966 " (cutoff:3.500A) Processing sheet with id=BL3, first strand: chain 'T' and resid 1144 through 1146 Processing sheet with id=BL4, first strand: chain 'T' and resid 1150 through 1151 Processing sheet with id=BL5, first strand: chain 'T' and resid 1182 through 1183 Processing sheet with id=BL6, first strand: chain 'U' and resid 772 through 773 Processing sheet with id=BL7, first strand: chain 'U' and resid 841 through 844 Processing sheet with id=BL8, first strand: chain 'U' and resid 865 through 866 removed outlier: 3.505A pdb=" N ALA U 865 " --> pdb=" O LEU U 984 " (cutoff:3.500A) Processing sheet with id=BL9, first strand: chain 'U' and resid 875 through 876 Processing sheet with id=BM1, first strand: chain 'U' and resid 906 through 910 removed outlier: 7.693A pdb=" N ILE U 907 " --> pdb=" O LEU U 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N LEU U 893 " --> pdb=" O ILE U 907 " (cutoff:3.500A) Processing sheet with id=BM2, first strand: chain 'U' and resid 925 through 927 removed outlier: 3.678A pdb=" N ILE U 934 " --> pdb=" O ILE U 927 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N GLU U 933 " --> pdb=" O LYS U 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU U 940 " --> pdb=" O PHE U 937 " (cutoff:3.500A) Processing sheet with id=BM3, first strand: chain 'U' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU U 954 " --> pdb=" O LEU U 965 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU U 970 " --> pdb=" O LEU U 966 " (cutoff:3.500A) Processing sheet with id=BM4, first strand: chain 'U' and resid 1182 through 1183 Processing sheet with id=BM5, first strand: chain 'V' and resid 772 through 773 Processing sheet with id=BM6, first strand: chain 'V' and resid 841 through 844 Processing sheet with id=BM7, first strand: chain 'V' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA V 865 " --> pdb=" O LEU V 984 " (cutoff:3.500A) Processing sheet with id=BM8, first strand: chain 'V' and resid 875 through 876 Processing sheet with id=BM9, first strand: chain 'V' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE V 907 " --> pdb=" O LEU V 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU V 893 " --> pdb=" O ILE V 907 " (cutoff:3.500A) Processing sheet with id=BN1, first strand: chain 'V' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE V 934 " --> pdb=" O ILE V 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU V 933 " --> pdb=" O LYS V 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU V 940 " --> pdb=" O PHE V 937 " (cutoff:3.500A) Processing sheet with id=BN2, first strand: chain 'V' and resid 954 through 958 removed outlier: 3.813A pdb=" N GLU V 954 " --> pdb=" O LEU V 965 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU V 970 " --> pdb=" O LEU V 966 " (cutoff:3.500A) Processing sheet with id=BN3, first strand: chain 'V' and resid 1144 through 1146 Processing sheet with id=BN4, first strand: chain 'V' and resid 1150 through 1151 Processing sheet with id=BN5, first strand: chain 'V' and resid 1182 through 1183 Processing sheet with id=BN6, first strand: chain 'W' and resid 772 through 773 Processing sheet with id=BN7, first strand: chain 'W' and resid 841 through 844 Processing sheet with id=BN8, first strand: chain 'W' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA W 865 " --> pdb=" O LEU W 984 " (cutoff:3.500A) Processing sheet with id=BN9, first strand: chain 'W' and resid 875 through 876 Processing sheet with id=BO1, first strand: chain 'W' and resid 906 through 910 removed outlier: 7.692A pdb=" N ILE W 907 " --> pdb=" O LEU W 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU W 893 " --> pdb=" O ILE W 907 " (cutoff:3.500A) Processing sheet with id=BO2, first strand: chain 'W' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE W 934 " --> pdb=" O ILE W 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU W 933 " --> pdb=" O LYS W 944 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU W 940 " --> pdb=" O PHE W 937 " (cutoff:3.500A) Processing sheet with id=BO3, first strand: chain 'W' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU W 954 " --> pdb=" O LEU W 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU W 970 " --> pdb=" O LEU W 966 " (cutoff:3.500A) Processing sheet with id=BO4, first strand: chain 'W' and resid 1144 through 1146 Processing sheet with id=BO5, first strand: chain 'W' and resid 1150 through 1151 Processing sheet with id=BO6, first strand: chain 'W' and resid 1182 through 1183 Processing sheet with id=BO7, first strand: chain 'X' and resid 772 through 773 Processing sheet with id=BO8, first strand: chain 'X' and resid 841 through 844 Processing sheet with id=BO9, first strand: chain 'X' and resid 865 through 866 removed outlier: 3.507A pdb=" N ALA X 865 " --> pdb=" O LEU X 984 " (cutoff:3.500A) Processing sheet with id=BP1, first strand: chain 'X' and resid 875 through 876 Processing sheet with id=BP2, first strand: chain 'X' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE X 907 " --> pdb=" O LEU X 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU X 893 " --> pdb=" O ILE X 907 " (cutoff:3.500A) Processing sheet with id=BP3, first strand: chain 'X' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE X 934 " --> pdb=" O ILE X 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU X 933 " --> pdb=" O LYS X 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU X 940 " --> pdb=" O PHE X 937 " (cutoff:3.500A) Processing sheet with id=BP4, first strand: chain 'X' and resid 954 through 958 removed outlier: 3.813A pdb=" N GLU X 954 " --> pdb=" O LEU X 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU X 970 " --> pdb=" O LEU X 966 " (cutoff:3.500A) Processing sheet with id=BP5, first strand: chain 'X' and resid 1144 through 1146 Processing sheet with id=BP6, first strand: chain 'X' and resid 1150 through 1151 Processing sheet with id=BP7, first strand: chain 'X' and resid 1182 through 1183 Processing sheet with id=BP8, first strand: chain 'Y' and resid 772 through 773 Processing sheet with id=BP9, first strand: chain 'Y' and resid 841 through 844 Processing sheet with id=BQ1, first strand: chain 'Y' and resid 865 through 866 removed outlier: 3.505A pdb=" N ALA Y 865 " --> pdb=" O LEU Y 984 " (cutoff:3.500A) Processing sheet with id=BQ2, first strand: chain 'Y' and resid 875 through 876 Processing sheet with id=BQ3, first strand: chain 'Y' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE Y 907 " --> pdb=" O LEU Y 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU Y 893 " --> pdb=" O ILE Y 907 " (cutoff:3.500A) Processing sheet with id=BQ4, first strand: chain 'Y' and resid 925 through 927 removed outlier: 3.679A pdb=" N ILE Y 934 " --> pdb=" O ILE Y 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU Y 933 " --> pdb=" O LYS Y 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU Y 940 " --> pdb=" O PHE Y 937 " (cutoff:3.500A) Processing sheet with id=BQ5, first strand: chain 'Y' and resid 954 through 958 removed outlier: 3.812A pdb=" N GLU Y 954 " --> pdb=" O LEU Y 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Y 970 " --> pdb=" O LEU Y 966 " (cutoff:3.500A) Processing sheet with id=BQ6, first strand: chain 'Y' and resid 1144 through 1146 Processing sheet with id=BQ7, first strand: chain 'Y' and resid 1150 through 1151 Processing sheet with id=BQ8, first strand: chain 'Y' and resid 1182 through 1183 Processing sheet with id=BQ9, first strand: chain 'Z' and resid 772 through 773 Processing sheet with id=BR1, first strand: chain 'Z' and resid 841 through 844 Processing sheet with id=BR2, first strand: chain 'Z' and resid 865 through 866 removed outlier: 3.506A pdb=" N ALA Z 865 " --> pdb=" O LEU Z 984 " (cutoff:3.500A) Processing sheet with id=BR3, first strand: chain 'Z' and resid 875 through 876 Processing sheet with id=BR4, first strand: chain 'Z' and resid 906 through 910 removed outlier: 7.691A pdb=" N ILE Z 907 " --> pdb=" O LEU Z 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU Z 893 " --> pdb=" O ILE Z 907 " (cutoff:3.500A) Processing sheet with id=BR5, first strand: chain 'Z' and resid 925 through 927 removed outlier: 3.678A pdb=" N ILE Z 934 " --> pdb=" O ILE Z 927 " (cutoff:3.500A) removed outlier: 5.954A pdb=" N GLU Z 933 " --> pdb=" O LYS Z 944 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLU Z 940 " --> pdb=" O PHE Z 937 " (cutoff:3.500A) Processing sheet with id=BR6, first strand: chain 'Z' and resid 954 through 958 removed outlier: 3.813A pdb=" N GLU Z 954 " --> pdb=" O LEU Z 965 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Z 970 " --> pdb=" O LEU Z 966 " (cutoff:3.500A) Processing sheet with id=BR7, first strand: chain 'Z' and resid 1144 through 1146 Processing sheet with id=BR8, first strand: chain 'Z' and resid 1150 through 1151 Processing sheet with id=BR9, first strand: chain 'Z' and resid 1182 through 1183 3578 hydrogen bonds defined for protein. 8462 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: 111.81 Time building geometry restraints manager: 53.64 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 49322 1.34 - 1.47: 34295 1.47 - 1.59: 62779 1.59 - 1.71: 0 1.71 - 1.84: 2560 Bond restraints: 148956 Sorted by residual: bond pdb=" N ILE G 167 " pdb=" CA ILE G 167 " ideal model delta sigma weight residual 1.455 1.492 -0.037 1.06e-02 8.90e+03 1.23e+01 bond pdb=" N ASP S 853 " pdb=" CA ASP S 853 " ideal model delta sigma weight residual 1.460 1.488 -0.028 8.20e-03 1.49e+04 1.18e+01 bond pdb=" N VAL T 850 " pdb=" CA VAL T 850 " ideal model delta sigma weight residual 1.458 1.494 -0.037 1.14e-02 7.69e+03 1.05e+01 bond pdb=" N VAL C 850 " pdb=" CA VAL C 850 " ideal model delta sigma weight residual 1.458 1.494 -0.036 1.14e-02 7.69e+03 1.02e+01 bond pdb=" N VAL O 102 " pdb=" CA VAL O 102 " ideal model delta sigma weight residual 1.456 1.494 -0.038 1.19e-02 7.06e+03 1.01e+01 ... (remaining 148951 not shown) Histogram of bond angle deviations from ideal: 96.48 - 104.04: 2402 104.04 - 111.59: 62556 111.59 - 119.14: 58379 119.14 - 126.70: 76686 126.70 - 134.25: 2135 Bond angle restraints: 202158 Sorted by residual: angle pdb=" N ILE G 167 " pdb=" CA ILE G 167 " pdb=" C ILE G 167 " ideal model delta sigma weight residual 112.12 108.21 3.91 8.40e-01 1.42e+00 2.17e+01 angle pdb=" CG ARG L 416 " pdb=" CD ARG L 416 " pdb=" NE ARG L 416 " ideal model delta sigma weight residual 112.00 119.99 -7.99 2.20e+00 2.07e-01 1.32e+01 angle pdb=" CG ARG G 416 " pdb=" CD ARG G 416 " pdb=" NE ARG G 416 " ideal model delta sigma weight residual 112.00 119.98 -7.98 2.20e+00 2.07e-01 1.31e+01 angle pdb=" CG ARG M 416 " pdb=" CD ARG M 416 " pdb=" NE ARG M 416 " ideal model delta sigma weight residual 112.00 119.97 -7.97 2.20e+00 2.07e-01 1.31e+01 angle pdb=" CG ARG Q 416 " pdb=" CD ARG Q 416 " pdb=" NE ARG Q 416 " ideal model delta sigma weight residual 112.00 119.96 -7.96 2.20e+00 2.07e-01 1.31e+01 ... (remaining 202153 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.06: 87015 18.06 - 36.13: 4469 36.13 - 54.19: 1064 54.19 - 72.26: 243 72.26 - 90.32: 72 Dihedral angle restraints: 92863 sinusoidal: 38095 harmonic: 54768 Sorted by residual: dihedral pdb=" CB CYS O 312 " pdb=" SG CYS O 312 " pdb=" SG CYS O 348 " pdb=" CB CYS O 348 " ideal model delta sinusoidal sigma weight residual -86.00 -176.32 90.32 1 1.00e+01 1.00e-02 9.65e+01 dihedral pdb=" CB CYS H 312 " pdb=" SG CYS H 312 " pdb=" SG CYS H 348 " pdb=" CB CYS H 348 " ideal model delta sinusoidal sigma weight residual -86.00 -176.31 90.31 1 1.00e+01 1.00e-02 9.65e+01 dihedral pdb=" CB CYS M 312 " pdb=" SG CYS M 312 " pdb=" SG CYS M 348 " pdb=" CB CYS M 348 " ideal model delta sinusoidal sigma weight residual -86.00 -176.30 90.30 1 1.00e+01 1.00e-02 9.65e+01 ... (remaining 92860 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.309: 22006 0.309 - 0.618: 10 0.618 - 0.927: 1 0.927 - 1.237: 0 1.237 - 1.546: 1 Chirality restraints: 22018 Sorted by residual: chirality pdb=" C1 NAG V1301 " pdb=" ND2 ASN V 857 " pdb=" C2 NAG V1301 " pdb=" O5 NAG V1301 " both_signs ideal model delta sigma weight residual False -2.40 -0.85 -1.55 2.00e-01 2.50e+01 5.97e+01 chirality pdb=" C1 NAG F 801 " pdb=" ND2 ASN F 99 " pdb=" C2 NAG F 801 " pdb=" O5 NAG F 801 " both_signs ideal model delta sigma weight residual False -2.40 -3.04 0.64 2.00e-01 2.50e+01 1.02e+01 chirality pdb=" C1 NAG N 804 " pdb=" ND2 ASN N 99 " pdb=" C2 NAG N 804 " pdb=" O5 NAG N 804 " both_signs ideal model delta sigma weight residual False -2.40 -2.94 0.54 2.00e-01 2.50e+01 7.33e+00 ... (remaining 22015 not shown) Planarity restraints: 26932 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG a1301 " 0.340 2.00e-02 2.50e+03 2.95e-01 1.09e+03 pdb=" C7 NAG a1301 " -0.079 2.00e-02 2.50e+03 pdb=" C8 NAG a1301 " 0.099 2.00e-02 2.50e+03 pdb=" N2 NAG a1301 " -0.526 2.00e-02 2.50e+03 pdb=" O7 NAG a1301 " 0.166 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG E 801 " -0.327 2.00e-02 2.50e+03 2.77e-01 9.59e+02 pdb=" C7 NAG E 801 " 0.084 2.00e-02 2.50e+03 pdb=" C8 NAG E 801 " -0.186 2.00e-02 2.50e+03 pdb=" N2 NAG E 801 " 0.482 2.00e-02 2.50e+03 pdb=" O7 NAG E 801 " -0.053 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN T 857 " 0.205 2.00e-02 2.50e+03 2.24e-01 6.30e+02 pdb=" CG ASN T 857 " -0.079 2.00e-02 2.50e+03 pdb=" OD1 ASN T 857 " -0.057 2.00e-02 2.50e+03 pdb=" ND2 ASN T 857 " -0.349 2.00e-02 2.50e+03 pdb=" C1 NAG T1301 " 0.280 2.00e-02 2.50e+03 ... (remaining 26929 not shown) Histogram of nonbonded interaction distances: 1.87 - 2.47: 1012 2.47 - 3.08: 109608 3.08 - 3.69: 222670 3.69 - 4.29: 314120 4.29 - 4.90: 514790 Nonbonded interactions: 1162200 Sorted by model distance: nonbonded pdb=" O SER K 723 " pdb=" N GLN O 431 " model vdw 1.865 2.520 nonbonded pdb=" OG SER c1009 " pdb=" OD1 ASN c1011 " model vdw 2.026 2.440 nonbonded pdb=" OG SER Z1009 " pdb=" OD1 ASN Z1011 " model vdw 2.026 2.440 nonbonded pdb=" OG SER D1009 " pdb=" OD1 ASN D1011 " model vdw 2.027 2.440 nonbonded pdb=" OG SER T1009 " pdb=" OD1 ASN T1011 " model vdw 2.027 2.440 ... (remaining 1162195 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 'A' and resid 30 through 740) selection = (chain 'B' and resid 30 through 740) selection = (chain 'E' and resid 30 through 740) selection = (chain 'F' and resid 30 through 740) selection = (chain 'G' and resid 30 through 740) selection = (chain 'H' and resid 30 through 740) selection = (chain 'I' and resid 30 through 740) selection = (chain 'J' and resid 30 through 740) selection = (chain 'K' and resid 30 through 740) selection = (chain 'L' and resid 30 through 740) selection = (chain 'M' and resid 30 through 740) selection = (chain 'N' and resid 30 through 740) selection = (chain 'O' and resid 30 through 740) selection = (chain 'P' and resid 30 through 740) selection = (chain 'Q' and resid 30 through 740) selection = (chain 'R' and resid 30 through 740) } ncs_group { reference = (chain 'C' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'D' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'S' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'T' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'U' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'V' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'W' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'X' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'Y' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'Z' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'a' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'b' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'c' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'd' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'e' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'f' and (resid 764 through 1052 or resid 1054 through 1241)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.210 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.150 Extract box with map and model: 14.210 Check model and map are aligned: 1.610 Set scattering table: 1.050 Process input model: 396.440 Find NCS groups from input model: 10.030 Set up NCS constraints: 1.010 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: 0.030 Load rotamer database and sin/cos tables:2.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 429.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7439 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 : 0.007 0.106 148956 Z= 0.488 Angle : 0.953 9.268 202158 Z= 0.515 Chirality : 0.052 1.546 22018 Planarity : 0.006 0.295 26890 Dihedral : 10.377 85.734 55010 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 4.29 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.65 % Favored : 90.19 % Rotamer: Outliers : 0.17 % Allowed : 2.62 % Favored : 97.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.09 % 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: -4.16 (0.05), residues: 18976 helix: -2.96 (0.08), residues: 2080 sheet: -3.42 (0.08), residues: 3312 loop : -2.74 (0.05), residues: 13584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP Q 377 HIS 0.020 0.003 HIS A 460 PHE 0.028 0.003 PHE R 187 TYR 0.021 0.002 TYR G 185 ARG 0.007 0.001 ARG T1133 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1500 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1489 time to evaluate : 12.522 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: A 280 MET cc_start: 0.6488 (tmt) cc_final: 0.6178 (tmm) REVERT: a 944 LYS cc_start: 0.8733 (mmmt) cc_final: 0.8352 (tmtt) REVERT: a 1039 LEU cc_start: 0.8019 (mp) cc_final: 0.7727 (tp) REVERT: b 1039 LEU cc_start: 0.8045 (mp) cc_final: 0.7592 (pp) REVERT: C 916 HIS cc_start: 0.8837 (m-70) cc_final: 0.8503 (p-80) REVERT: c 802 MET cc_start: 0.5550 (mpm) cc_final: 0.5280 (tpt) REVERT: c 818 GLU cc_start: 0.4285 (mp0) cc_final: 0.3977 (mm-30) REVERT: c 861 HIS cc_start: 0.7577 (m-70) cc_final: 0.7086 (t-90) REVERT: c 872 MET cc_start: 0.1486 (mpt) cc_final: 0.0851 (mmm) REVERT: c 1035 ARG cc_start: 0.8294 (tpm170) cc_final: 0.7883 (mmm160) REVERT: D 961 TYR cc_start: 0.7316 (m-10) cc_final: 0.6243 (m-80) REVERT: d 1035 ARG cc_start: 0.8629 (tpm170) cc_final: 0.8011 (mmp80) REVERT: d 1055 MET cc_start: 0.6351 (mtt) cc_final: 0.6039 (tpp) REVERT: E 475 LEU cc_start: 0.9140 (tp) cc_final: 0.8815 (tt) REVERT: E 508 LEU cc_start: 0.9197 (tp) cc_final: 0.8958 (tt) REVERT: E 700 ASP cc_start: 0.8768 (t0) cc_final: 0.8535 (t0) REVERT: e 800 MET cc_start: -0.0620 (mpm) cc_final: -0.2065 (ttp) REVERT: e 872 MET cc_start: 0.5035 (mpt) cc_final: 0.3689 (mmm) REVERT: e 990 GLU cc_start: 0.5466 (tt0) cc_final: 0.5234 (tp30) REVERT: F 249 LEU cc_start: 0.8369 (pp) cc_final: 0.7894 (tp) REVERT: F 466 MET cc_start: 0.9083 (ttm) cc_final: 0.8725 (tpp) REVERT: F 501 ASP cc_start: 0.9154 (t0) cc_final: 0.8676 (m-30) REVERT: F 526 ASN cc_start: 0.8450 (m-40) cc_final: 0.8044 (m110) REVERT: F 680 ASN cc_start: 0.7941 (m-40) cc_final: 0.7641 (p0) REVERT: f 947 MET cc_start: 0.7537 (ptt) cc_final: 0.7325 (ptt) REVERT: f 1036 LYS cc_start: 0.7009 (mtmm) cc_final: 0.6625 (tptt) REVERT: f 1055 MET cc_start: -0.1596 (mtt) cc_final: -0.2015 (mmt) REVERT: f 1096 ASP cc_start: 0.6614 (p0) cc_final: 0.6368 (t70) REVERT: G 320 MET cc_start: 0.8360 (ppp) cc_final: 0.7531 (pmm) REVERT: G 383 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8039 (mt-10) REVERT: G 435 ASP cc_start: 0.8243 (m-30) cc_final: 0.7951 (t0) REVERT: G 508 LEU cc_start: 0.9314 (tp) cc_final: 0.8913 (tt) REVERT: H 107 GLN cc_start: 0.8626 (mm-40) cc_final: 0.8343 (pp30) REVERT: H 111 MET cc_start: 0.6696 (ttp) cc_final: 0.6451 (ttt) REVERT: H 226 GLN cc_start: 0.7201 (tp40) cc_final: 0.6934 (mm-40) REVERT: H 299 MET cc_start: 0.4834 (mtm) cc_final: 0.4607 (mtp) REVERT: H 638 VAL cc_start: 0.6993 (t) cc_final: 0.6784 (p) REVERT: I 280 MET cc_start: 0.6415 (tmt) cc_final: 0.5946 (ptm) REVERT: I 339 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7143 (tm-30) REVERT: I 466 MET cc_start: 0.9017 (ttm) cc_final: 0.8720 (tmm) REVERT: I 470 ASP cc_start: 0.8272 (m-30) cc_final: 0.7577 (p0) REVERT: I 626 LEU cc_start: 0.9249 (mt) cc_final: 0.9031 (mt) REVERT: J 280 MET cc_start: 0.6792 (tmt) cc_final: 0.6527 (tmm) REVERT: J 500 MET cc_start: 0.0131 (mmm) cc_final: -0.0483 (mtt) REVERT: J 728 MET cc_start: -0.0976 (tpt) cc_final: -0.1201 (mmt) REVERT: K 271 TYR cc_start: 0.5930 (t80) cc_final: 0.5532 (t80) REVERT: K 299 MET cc_start: 0.3802 (mtm) cc_final: 0.3601 (mtt) REVERT: K 320 MET cc_start: -0.2330 (ppp) cc_final: -0.3384 (mtt) REVERT: K 581 GLU cc_start: 0.6549 (tm-30) cc_final: 0.6211 (mm-30) REVERT: L 116 LYS cc_start: 0.8577 (mptm) cc_final: 0.8267 (mmtt) REVERT: L 500 MET cc_start: 0.8574 (mmm) cc_final: 0.8207 (mmm) REVERT: L 501 ASP cc_start: 0.9201 (t0) cc_final: 0.8785 (t0) REVERT: L 700 ASP cc_start: 0.8034 (t0) cc_final: 0.7748 (t0) REVERT: M 116 LYS cc_start: 0.8063 (mptm) cc_final: 0.7600 (tppt) REVERT: M 120 LEU cc_start: 0.9078 (tp) cc_final: 0.8735 (tp) REVERT: M 249 LEU cc_start: 0.8840 (pp) cc_final: 0.8493 (tp) REVERT: M 252 LYS cc_start: 0.9250 (ptmt) cc_final: 0.9001 (tppt) REVERT: M 313 GLN cc_start: 0.8482 (mt0) cc_final: 0.8206 (mp10) REVERT: M 651 ASN cc_start: 0.9208 (p0) cc_final: 0.8513 (m-40) REVERT: N 280 MET cc_start: 0.7088 (tmt) cc_final: 0.6650 (ptm) REVERT: O 107 GLN cc_start: 0.8994 (mm-40) cc_final: 0.8684 (tm-30) REVERT: O 320 MET cc_start: -0.1053 (ppp) cc_final: -0.1806 (mmt) REVERT: P 80 LYS cc_start: 0.8986 (mtmt) cc_final: 0.8679 (tppt) REVERT: P 97 PHE cc_start: 0.1727 (OUTLIER) cc_final: 0.0460 (p90) REVERT: P 300 GLU cc_start: 0.8518 (pm20) cc_final: 0.8222 (tp30) REVERT: P 320 MET cc_start: 0.3867 (ppp) cc_final: 0.3361 (mmt) REVERT: Q 50 MET cc_start: -0.0382 (mpt) cc_final: -0.0856 (ppp) REVERT: Q 111 MET cc_start: 0.2463 (ttp) cc_final: 0.1547 (mtm) REVERT: Q 320 MET cc_start: -0.0520 (ppp) cc_final: -0.0824 (mtt) REVERT: Q 373 ARG cc_start: 0.8240 (mtt180) cc_final: 0.7773 (ttp80) REVERT: Q 680 ASN cc_start: 0.7700 (m-40) cc_final: 0.7336 (m-40) REVERT: R 155 PHE cc_start: 0.3153 (t80) cc_final: 0.2905 (t80) REVERT: R 320 MET cc_start: -0.0623 (ppp) cc_final: -0.0826 (mmt) REVERT: R 466 MET cc_start: -0.0436 (ttm) cc_final: -0.1229 (ppp) REVERT: R 561 ASP cc_start: 0.6947 (p0) cc_final: 0.6505 (p0) REVERT: S 802 MET cc_start: 0.8640 (mpm) cc_final: 0.8269 (mmt) REVERT: S 872 MET cc_start: 0.7670 (mpt) cc_final: 0.7433 (mpp) REVERT: S 944 LYS cc_start: 0.8657 (mmmt) cc_final: 0.8408 (mmmt) REVERT: S 957 GLU cc_start: 0.8367 (tt0) cc_final: 0.8132 (tm-30) REVERT: S 1055 MET cc_start: 0.8579 (mtt) cc_final: 0.8277 (mtp) REVERT: S 1082 ASP cc_start: 0.8664 (m-30) cc_final: 0.8195 (m-30) REVERT: T 957 GLU cc_start: 0.8868 (tt0) cc_final: 0.8610 (tm-30) REVERT: T 1057 ASP cc_start: 0.9151 (t0) cc_final: 0.8892 (t70) REVERT: T 1192 ASP cc_start: 0.8034 (m-30) cc_final: 0.7223 (p0) REVERT: U 872 MET cc_start: 0.7713 (mpt) cc_final: 0.7218 (mmm) REVERT: U 1082 ASP cc_start: 0.8838 (m-30) cc_final: 0.8498 (m-30) REVERT: V 775 VAL cc_start: 0.7391 (t) cc_final: 0.7139 (p) REVERT: V 800 MET cc_start: 0.4357 (mpm) cc_final: 0.3080 (ptp) REVERT: W 800 MET cc_start: 0.6319 (mpm) cc_final: 0.5837 (tmm) REVERT: W 1080 TYR cc_start: 0.9016 (m-80) cc_final: 0.8610 (m-80) REVERT: X 800 MET cc_start: 0.1482 (mpm) cc_final: 0.0460 (ptp) REVERT: X 947 MET cc_start: 0.5360 (ptt) cc_final: 0.5122 (ptt) REVERT: X 1055 MET cc_start: 0.4437 (mtt) cc_final: 0.4021 (ptp) REVERT: Y 771 MET cc_start: 0.2643 (pmt) cc_final: 0.2363 (mpp) REVERT: Y 817 HIS cc_start: 0.4172 (t-90) cc_final: 0.3800 (t-170) REVERT: Y 859 THR cc_start: 0.4536 (p) cc_final: 0.4312 (p) REVERT: Y 1051 MET cc_start: 0.1368 (tmm) cc_final: 0.1067 (mtp) REVERT: Z 872 MET cc_start: 0.7653 (mpt) cc_final: 0.7291 (mmm) REVERT: Z 881 LEU cc_start: 0.8712 (tp) cc_final: 0.8452 (tt) outliers start: 11 outliers final: 1 residues processed: 1500 average time/residue: 1.4053 time to fit residues: 3605.6058 Evaluate side-chains 667 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 665 time to evaluate : 12.527 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1594 optimal weight: 5.9990 chunk 1431 optimal weight: 0.3980 chunk 794 optimal weight: 6.9990 chunk 488 optimal weight: 4.9990 chunk 965 optimal weight: 8.9990 chunk 764 optimal weight: 30.0000 chunk 1479 optimal weight: 50.0000 chunk 572 optimal weight: 6.9990 chunk 899 optimal weight: 20.0000 chunk 1101 optimal weight: 4.9990 chunk 1714 optimal weight: 9.9990 overall best weight: 4.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN A 303 GLN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 566 HIS a 852 GLN a 986 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1069 GLN a1174 HIS ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 95 HIS B 189 ASN B 226 GLN B 499 GLN B 556 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C1053 GLN A ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1174 HIS ** c1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1174 HIS ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 986 GLN ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 303 GLN E 313 GLN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1159 HIS e1174 HIS ** e1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN F 303 GLN F 460 HIS F 469 GLN f 916 HIS ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 95 HIS G 189 ASN G 226 GLN G 556 HIS H 99 ASN H 189 ASN ** H 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 499 GLN H 556 HIS I 95 HIS I 189 ASN I 421 HIS I 469 GLN J 99 ASN J 189 ASN J 303 GLN J 499 GLN K 99 ASN K 189 ASN K 419 GLN K 421 HIS K 469 GLN L 189 ASN ** L 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 303 GLN L 368 ASN L 556 HIS L 563 GLN M 189 ASN M 303 GLN M 469 GLN N 189 ASN N 303 GLN N 421 HIS N 556 HIS O 189 ASN O 499 GLN O 556 HIS P 189 ASN P 226 GLN P 335 GLN P 421 HIS P 469 GLN P 737 HIS Q 189 ASN Q 303 GLN Q 469 GLN Q 499 GLN R 189 ASN R 318 ASN R 381 ASN R 499 GLN ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1053 GLN A S1069 GLN ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 977 HIS ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T1053 GLN A T1069 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U1138 ASN ** U1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1174 HIS ** V1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1176 HIS ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 831 HIS ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1069 GLN ** Y1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1069 GLN Z1138 ASN ** Z1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.2579 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 148956 Z= 0.230 Angle : 0.690 11.260 202158 Z= 0.355 Chirality : 0.046 0.300 22018 Planarity : 0.005 0.073 26890 Dihedral : 6.035 55.577 21426 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 10.71 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.99 % Favored : 93.00 % Rotamer: Outliers : 0.11 % Allowed : 1.66 % Favored : 98.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.32 (0.06), residues: 18976 helix: -1.66 (0.09), residues: 2416 sheet: -2.81 (0.08), residues: 3520 loop : -2.25 (0.05), residues: 13040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP e1144 HIS 0.012 0.001 HIS K 725 PHE 0.030 0.002 PHE M 97 TYR 0.030 0.002 TYR Y1086 ARG 0.015 0.001 ARG M 578 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 816 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 814 time to evaluate : 12.747 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: A 174 MET cc_start: 0.9146 (mmm) cc_final: 0.8877 (mmm) REVERT: A 299 MET cc_start: 0.8780 (ptm) cc_final: 0.7841 (ttp) REVERT: a 1039 LEU cc_start: 0.8000 (mp) cc_final: 0.7726 (tp) REVERT: B 111 MET cc_start: 0.9265 (tpt) cc_final: 0.8573 (tpt) REVERT: B 728 MET cc_start: 0.9073 (tpt) cc_final: 0.8795 (tpt) REVERT: C 814 MET cc_start: 0.7877 (pmm) cc_final: 0.7440 (pmm) REVERT: C 916 HIS cc_start: 0.8767 (m-70) cc_final: 0.8503 (p-80) REVERT: c 802 MET cc_start: 0.5048 (mmp) cc_final: 0.4805 (tpt) REVERT: c 861 HIS cc_start: 0.7383 (m-70) cc_final: 0.7000 (t-90) REVERT: c 872 MET cc_start: 0.0193 (mpp) cc_final: -0.0625 (mtp) REVERT: c 968 LYS cc_start: 0.8041 (pptt) cc_final: 0.7428 (mmmt) REVERT: c 1035 ARG cc_start: 0.8336 (tpm170) cc_final: 0.7902 (mmm160) REVERT: D 947 MET cc_start: 0.8393 (pmm) cc_final: 0.8191 (pmm) REVERT: D 1055 MET cc_start: 0.9112 (mtp) cc_final: 0.8706 (mtm) REVERT: d 897 TYR cc_start: 0.7895 (t80) cc_final: 0.7637 (t80) REVERT: d 1035 ARG cc_start: 0.8599 (tpm170) cc_final: 0.7953 (mmp80) REVERT: d 1055 MET cc_start: 0.7197 (mtt) cc_final: 0.6893 (tpp) REVERT: E 116 LYS cc_start: 0.9080 (mmtp) cc_final: 0.8880 (mmmt) REVERT: E 299 MET cc_start: 0.7899 (ptm) cc_final: 0.7572 (ttp) REVERT: E 576 MET cc_start: 0.8970 (mmm) cc_final: 0.8750 (tpp) REVERT: e 800 MET cc_start: -0.0421 (mmp) cc_final: -0.2399 (ttp) REVERT: e 872 MET cc_start: 0.4459 (mpp) cc_final: 0.4189 (mtp) REVERT: e 990 GLU cc_start: 0.5163 (tt0) cc_final: 0.4937 (tp30) REVERT: F 466 MET cc_start: 0.9244 (ttm) cc_final: 0.8911 (tmm) REVERT: F 501 ASP cc_start: 0.9030 (t0) cc_final: 0.8731 (m-30) REVERT: F 576 MET cc_start: 0.8515 (mmm) cc_final: 0.8196 (ttm) REVERT: f 802 MET cc_start: -0.5419 (mmt) cc_final: -0.5654 (mmt) REVERT: f 947 MET cc_start: 0.7409 (ptt) cc_final: 0.7188 (mtm) REVERT: f 1036 LYS cc_start: 0.7141 (mtmm) cc_final: 0.6796 (tptt) REVERT: f 1055 MET cc_start: -0.1370 (mtt) cc_final: -0.1608 (mmt) REVERT: G 299 MET cc_start: 0.7983 (ptm) cc_final: 0.7256 (ttp) REVERT: G 320 MET cc_start: 0.8152 (ppp) cc_final: 0.7609 (pmm) REVERT: G 435 ASP cc_start: 0.8607 (m-30) cc_final: 0.8348 (t0) REVERT: H 111 MET cc_start: 0.7542 (ttp) cc_final: 0.7334 (ttt) REVERT: H 638 VAL cc_start: 0.7306 (t) cc_final: 0.7074 (p) REVERT: H 695 MET cc_start: 0.7428 (mmp) cc_final: 0.7204 (mmp) REVERT: I 217 MET cc_start: 0.6230 (mtt) cc_final: 0.5785 (tpp) REVERT: I 339 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6633 (tm-30) REVERT: I 466 MET cc_start: 0.8914 (ttm) cc_final: 0.8587 (tmm) REVERT: I 470 ASP cc_start: 0.8326 (m-30) cc_final: 0.7462 (p0) REVERT: J 500 MET cc_start: 0.1456 (mmm) cc_final: 0.1002 (mtm) REVERT: K 271 TYR cc_start: 0.6514 (t80) cc_final: 0.6311 (t80) REVERT: K 320 MET cc_start: -0.2052 (ppp) cc_final: -0.3127 (mtt) REVERT: K 581 GLU cc_start: 0.6659 (tm-30) cc_final: 0.6275 (mm-30) REVERT: L 50 MET cc_start: 0.8223 (mpp) cc_final: 0.7969 (mpp) REVERT: L 280 MET cc_start: 0.7734 (ttp) cc_final: 0.7012 (ptm) REVERT: L 434 ASP cc_start: 0.7826 (p0) cc_final: 0.7466 (t0) REVERT: L 500 MET cc_start: 0.8542 (mmm) cc_final: 0.8318 (mmm) REVERT: L 501 ASP cc_start: 0.8947 (t0) cc_final: 0.8639 (t70) REVERT: M 411 GLN cc_start: 0.8434 (mp10) cc_final: 0.8151 (mp10) REVERT: M 651 ASN cc_start: 0.9215 (p0) cc_final: 0.8651 (m110) REVERT: M 698 ARG cc_start: 0.8479 (mmm160) cc_final: 0.7874 (mmm160) REVERT: N 37 LEU cc_start: 0.9209 (mm) cc_final: 0.8956 (mt) REVERT: N 50 MET cc_start: 0.8479 (mmp) cc_final: 0.8161 (mmp) REVERT: N 217 MET cc_start: 0.6737 (ttm) cc_final: 0.6200 (tmm) REVERT: N 320 MET cc_start: 0.6942 (pmm) cc_final: 0.6702 (pmm) REVERT: N 736 MET cc_start: 0.4282 (mmm) cc_final: 0.3770 (mpp) REVERT: O 107 GLN cc_start: 0.8990 (mm-40) cc_final: 0.8659 (tm-30) REVERT: O 320 MET cc_start: -0.1881 (ppp) cc_final: -0.2351 (mmt) REVERT: P 80 LYS cc_start: 0.8945 (mtmt) cc_final: 0.8650 (tppt) REVERT: P 300 GLU cc_start: 0.8510 (pm20) cc_final: 0.8248 (tp30) REVERT: P 320 MET cc_start: 0.3511 (ppp) cc_final: 0.3287 (mmt) REVERT: Q 217 MET cc_start: 0.5809 (tpp) cc_final: 0.5546 (tpt) REVERT: Q 320 MET cc_start: -0.0897 (ppp) cc_final: -0.1438 (mtt) REVERT: Q 373 ARG cc_start: 0.8198 (mtt180) cc_final: 0.7743 (ttp80) REVERT: R 320 MET cc_start: -0.0072 (ppp) cc_final: -0.0277 (mmt) REVERT: R 466 MET cc_start: 0.0044 (ttm) cc_final: -0.0762 (ppp) REVERT: S 814 MET cc_start: 0.8423 (ptt) cc_final: 0.8187 (pmm) REVERT: S 1082 ASP cc_start: 0.8832 (m-30) cc_final: 0.8425 (m-30) REVERT: T 1051 MET cc_start: 0.9215 (tmm) cc_final: 0.8867 (tmm) REVERT: U 870 ILE cc_start: 0.9143 (mp) cc_final: 0.8804 (pt) REVERT: U 1082 ASP cc_start: 0.9010 (m-30) cc_final: 0.8745 (m-30) REVERT: V 800 MET cc_start: 0.4457 (mmp) cc_final: 0.3615 (ptm) REVERT: W 800 MET cc_start: 0.7165 (mmp) cc_final: 0.5768 (tmm) REVERT: W 1080 TYR cc_start: 0.9100 (m-80) cc_final: 0.8767 (m-80) REVERT: X 800 MET cc_start: 0.0771 (mmp) cc_final: 0.0198 (ptp) REVERT: X 857 ASN cc_start: 0.6716 (t0) cc_final: 0.6506 (p0) REVERT: Y 859 THR cc_start: 0.4906 (p) cc_final: 0.4455 (p) REVERT: Y 942 ASN cc_start: 0.4767 (m110) cc_final: 0.4470 (t0) REVERT: Z 771 MET cc_start: 0.5306 (ptt) cc_final: 0.5049 (ptm) REVERT: Z 881 LEU cc_start: 0.9267 (tp) cc_final: 0.8955 (tt) REVERT: Z 916 HIS cc_start: 0.8733 (m-70) cc_final: 0.8310 (m-70) REVERT: Z 1055 MET cc_start: 0.8342 (mtm) cc_final: 0.7941 (ptp) outliers start: 2 outliers final: 1 residues processed: 816 average time/residue: 1.2326 time to fit residues: 1774.1748 Evaluate side-chains 556 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 555 time to evaluate : 12.634 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 952 optimal weight: 3.9990 chunk 532 optimal weight: 0.9990 chunk 1426 optimal weight: 30.0000 chunk 1167 optimal weight: 30.0000 chunk 472 optimal weight: 8.9990 chunk 1717 optimal weight: 1.9990 chunk 1855 optimal weight: 7.9990 chunk 1529 optimal weight: 6.9990 chunk 1703 optimal weight: 30.0000 chunk 585 optimal weight: 10.0000 chunk 1377 optimal weight: 0.0000 overall best weight: 2.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN B 303 GLN ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 916 HIS ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 313 GLN E 460 HIS ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1221 HIS G 189 ASN ** H 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 ASN ** H 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN J 189 ASN J 556 HIS ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 499 GLN M 189 ASN N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN P 680 ASN Q 189 ASN Q 421 HIS R 189 ASN ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 977 HIS ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U1134 ASN ** U1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7545 moved from start: 0.3252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 148956 Z= 0.173 Angle : 0.617 11.310 202158 Z= 0.314 Chirality : 0.044 0.227 22018 Planarity : 0.004 0.053 26890 Dihedral : 5.397 42.755 21426 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.74 % Favored : 93.25 % Rotamer: Outliers : 0.10 % Allowed : 2.42 % Favored : 97.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.82 (0.06), residues: 18976 helix: -1.16 (0.10), residues: 2592 sheet: -2.56 (0.08), residues: 3456 loop : -1.90 (0.05), residues: 12928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP H 222 HIS 0.011 0.001 HIS R 737 PHE 0.036 0.001 PHE M 97 TYR 0.029 0.001 TYR R 711 ARG 0.009 0.000 ARG Z1035 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 717 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 716 time to evaluate : 12.818 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: A 174 MET cc_start: 0.9137 (mmm) cc_final: 0.8922 (mmm) REVERT: A 280 MET cc_start: 0.7225 (tmm) cc_final: 0.6907 (tmm) REVERT: A 299 MET cc_start: 0.8841 (ptm) cc_final: 0.8598 (ptp) REVERT: a 947 MET cc_start: 0.6326 (ptt) cc_final: 0.5999 (ptt) REVERT: a 1039 LEU cc_start: 0.7965 (mp) cc_final: 0.7734 (tp) REVERT: B 58 SER cc_start: 0.9288 (t) cc_final: 0.9043 (p) REVERT: B 217 MET cc_start: 0.5163 (mmt) cc_final: 0.3606 (ttp) REVERT: B 280 MET cc_start: 0.8254 (ptm) cc_final: 0.7754 (ptt) REVERT: B 728 MET cc_start: 0.9127 (tpt) cc_final: 0.8822 (tpt) REVERT: b 1051 MET cc_start: 0.8787 (tmm) cc_final: 0.8535 (tmm) REVERT: b 1055 MET cc_start: 0.9174 (mtt) cc_final: 0.8914 (mtp) REVERT: C 814 MET cc_start: 0.7933 (pmm) cc_final: 0.7538 (pmm) REVERT: C 916 HIS cc_start: 0.8637 (m-70) cc_final: 0.8433 (p-80) REVERT: C 1051 MET cc_start: 0.8632 (tmm) cc_final: 0.8208 (tmm) REVERT: c 802 MET cc_start: 0.5117 (mmp) cc_final: 0.4882 (tpt) REVERT: c 861 HIS cc_start: 0.7408 (m-70) cc_final: 0.7033 (t-90) REVERT: c 872 MET cc_start: 0.0112 (mpp) cc_final: -0.0406 (mtm) REVERT: c 968 LYS cc_start: 0.8065 (pptt) cc_final: 0.7394 (mmmt) REVERT: c 1035 ARG cc_start: 0.8341 (tpm170) cc_final: 0.7908 (mmm160) REVERT: D 947 MET cc_start: 0.8241 (pmm) cc_final: 0.8011 (pmm) REVERT: D 1051 MET cc_start: 0.8573 (tpp) cc_final: 0.8147 (tpp) REVERT: D 1055 MET cc_start: 0.8957 (mtp) cc_final: 0.8679 (mtm) REVERT: d 771 MET cc_start: 0.4729 (mpp) cc_final: 0.4490 (ttm) REVERT: d 897 TYR cc_start: 0.7866 (t80) cc_final: 0.7648 (t80) REVERT: d 1035 ARG cc_start: 0.8485 (tpm170) cc_final: 0.7877 (mmp80) REVERT: d 1055 MET cc_start: 0.7064 (mtt) cc_final: 0.6678 (tpp) REVERT: E 174 MET cc_start: 0.8682 (tpp) cc_final: 0.8459 (mmm) REVERT: E 299 MET cc_start: 0.7999 (ptm) cc_final: 0.7281 (ttp) REVERT: e 800 MET cc_start: -0.1109 (mmp) cc_final: -0.2523 (ttp) REVERT: e 872 MET cc_start: 0.4388 (mpp) cc_final: 0.4159 (mtm) REVERT: e 990 GLU cc_start: 0.5081 (tt0) cc_final: 0.4857 (tp30) REVERT: F 501 ASP cc_start: 0.9203 (t0) cc_final: 0.8770 (m-30) REVERT: F 576 MET cc_start: 0.8484 (mmm) cc_final: 0.8230 (ttm) REVERT: F 695 MET cc_start: 0.8654 (tpp) cc_final: 0.8321 (tpp) REVERT: f 1036 LYS cc_start: 0.7171 (mtmm) cc_final: 0.6929 (tptt) REVERT: f 1055 MET cc_start: -0.1211 (mtt) cc_final: -0.1645 (tpp) REVERT: G 280 MET cc_start: 0.7865 (tmm) cc_final: 0.7568 (tmm) REVERT: G 299 MET cc_start: 0.7967 (ptm) cc_final: 0.7571 (ptm) REVERT: G 728 MET cc_start: 0.9336 (tmm) cc_final: 0.8654 (tmm) REVERT: H 174 MET cc_start: 0.2854 (pmm) cc_final: 0.2630 (pmm) REVERT: H 344 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8084 (tp30) REVERT: H 638 VAL cc_start: 0.7400 (t) cc_final: 0.7161 (p) REVERT: H 695 MET cc_start: 0.7562 (mmp) cc_final: 0.7353 (mmp) REVERT: I 217 MET cc_start: 0.6323 (mtt) cc_final: 0.5811 (tpp) REVERT: I 320 MET cc_start: 0.2800 (tmm) cc_final: 0.1620 (ptt) REVERT: I 339 GLU cc_start: 0.7213 (mm-30) cc_final: 0.6459 (tm-30) REVERT: I 466 MET cc_start: 0.8949 (ttm) cc_final: 0.8722 (tmm) REVERT: I 470 ASP cc_start: 0.8238 (m-30) cc_final: 0.7321 (p0) REVERT: I 500 MET cc_start: 0.8553 (mmp) cc_final: 0.8352 (mmm) REVERT: J 500 MET cc_start: 0.1110 (mmm) cc_final: 0.0458 (mtt) REVERT: K 271 TYR cc_start: 0.6272 (t80) cc_final: 0.5730 (t80) REVERT: K 299 MET cc_start: 0.4239 (mtm) cc_final: 0.4029 (mtt) REVERT: K 320 MET cc_start: -0.1875 (ppp) cc_final: -0.2693 (ttm) REVERT: K 581 GLU cc_start: 0.6721 (tm-30) cc_final: 0.6364 (mm-30) REVERT: L 56 TYR cc_start: 0.8452 (m-80) cc_final: 0.7982 (m-80) REVERT: L 280 MET cc_start: 0.7652 (ttp) cc_final: 0.7044 (ptt) REVERT: L 434 ASP cc_start: 0.7914 (p0) cc_final: 0.7412 (t0) REVERT: L 500 MET cc_start: 0.8435 (mmm) cc_final: 0.8132 (mmm) REVERT: L 501 ASP cc_start: 0.8941 (t0) cc_final: 0.8604 (t0) REVERT: M 180 LEU cc_start: 0.8628 (mt) cc_final: 0.8284 (pp) REVERT: M 280 MET cc_start: 0.7419 (tmm) cc_final: 0.7186 (tmm) REVERT: M 299 MET cc_start: 0.7045 (pmm) cc_final: 0.6799 (pmm) REVERT: M 320 MET cc_start: 0.7908 (pmm) cc_final: 0.7633 (pmm) REVERT: M 411 GLN cc_start: 0.8485 (mp10) cc_final: 0.8207 (mp10) REVERT: M 651 ASN cc_start: 0.9172 (p0) cc_final: 0.8614 (m-40) REVERT: N 50 MET cc_start: 0.8469 (mmp) cc_final: 0.8200 (mmp) REVERT: N 217 MET cc_start: 0.6896 (ttm) cc_final: 0.6370 (tmm) REVERT: N 280 MET cc_start: 0.6895 (ptm) cc_final: 0.6564 (ptm) REVERT: N 299 MET cc_start: 0.5002 (tpt) cc_final: 0.4122 (tpp) REVERT: N 320 MET cc_start: 0.6992 (pmm) cc_final: 0.6777 (pmm) REVERT: N 736 MET cc_start: 0.4522 (mmm) cc_final: 0.3773 (mpp) REVERT: O 70 PHE cc_start: 0.7291 (p90) cc_final: 0.6885 (p90) REVERT: O 107 GLN cc_start: 0.8946 (mm-40) cc_final: 0.8624 (tm-30) REVERT: O 111 MET cc_start: 0.5587 (ttt) cc_final: 0.5339 (tpp) REVERT: O 320 MET cc_start: -0.1913 (ppp) cc_final: -0.2717 (ttm) REVERT: P 80 LYS cc_start: 0.8937 (mtmt) cc_final: 0.8603 (tppt) REVERT: P 740 MET cc_start: 0.5159 (mmp) cc_final: 0.4931 (tpp) REVERT: Q 320 MET cc_start: -0.0751 (ppp) cc_final: -0.1362 (mtt) REVERT: Q 373 ARG cc_start: 0.8336 (mtt180) cc_final: 0.7827 (ttp80) REVERT: R 466 MET cc_start: -0.0386 (ttm) cc_final: -0.1042 (ppp) REVERT: S 919 VAL cc_start: 0.8005 (m) cc_final: 0.7467 (m) REVERT: S 1082 ASP cc_start: 0.8859 (m-30) cc_final: 0.8505 (m-30) REVERT: T 1051 MET cc_start: 0.9241 (tmm) cc_final: 0.8859 (tmm) REVERT: U 870 ILE cc_start: 0.9182 (mp) cc_final: 0.8865 (pt) REVERT: U 1039 LEU cc_start: 0.8196 (pp) cc_final: 0.7337 (tt) REVERT: U 1082 ASP cc_start: 0.8974 (m-30) cc_final: 0.8690 (m-30) REVERT: V 800 MET cc_start: 0.4702 (mmp) cc_final: 0.3851 (ptp) REVERT: W 800 MET cc_start: 0.7265 (mmp) cc_final: 0.5818 (tmm) REVERT: W 1080 TYR cc_start: 0.9097 (m-80) cc_final: 0.8753 (m-80) REVERT: X 800 MET cc_start: 0.1100 (mmp) cc_final: -0.0357 (ptp) REVERT: X 857 ASN cc_start: 0.6632 (t0) cc_final: 0.6403 (p0) REVERT: X 974 TRP cc_start: 0.2754 (t60) cc_final: 0.1983 (t60) REVERT: Y 820 ARG cc_start: 0.6719 (ttp80) cc_final: 0.6467 (ppt170) REVERT: Y 859 THR cc_start: 0.5278 (p) cc_final: 0.4835 (p) REVERT: Z 916 HIS cc_start: 0.8768 (m-70) cc_final: 0.8444 (m90) outliers start: 1 outliers final: 0 residues processed: 716 average time/residue: 1.2211 time to fit residues: 1559.5439 Evaluate side-chains 560 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 560 time to evaluate : 12.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1697 optimal weight: 40.0000 chunk 1291 optimal weight: 0.6980 chunk 891 optimal weight: 50.0000 chunk 190 optimal weight: 20.0000 chunk 819 optimal weight: 5.9990 chunk 1153 optimal weight: 0.0470 chunk 1723 optimal weight: 40.0000 chunk 1824 optimal weight: 30.0000 chunk 900 optimal weight: 40.0000 chunk 1633 optimal weight: 40.0000 chunk 491 optimal weight: 0.9990 overall best weight: 5.5486 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN A 226 GLN A 322 GLN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 GLN B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1069 GLN C1174 HIS ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN F 226 GLN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN G 499 GLN ** H 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 99 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN J 189 ASN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 99 ASN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 499 GLN ** L 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 368 ASN ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** N 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 288 HIS ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 452 HIS O 189 ASN O 288 HIS ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 460 HIS P 147 GLN P 189 ASN Q 99 ASN Q 218 GLN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 680 ASN R 104 GLN R 189 ASN ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U1069 GLN ** U1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 952 HIS ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1048 ASN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1109 HIS ** Z1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7597 moved from start: 0.3928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 148956 Z= 0.227 Angle : 0.633 15.621 202158 Z= 0.323 Chirality : 0.044 0.303 22018 Planarity : 0.005 0.053 26890 Dihedral : 5.334 35.726 21426 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.44 % Favored : 92.55 % Rotamer: Outliers : 0.12 % Allowed : 2.09 % Favored : 97.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.06), residues: 18976 helix: -0.92 (0.10), residues: 2704 sheet: -2.31 (0.08), residues: 3376 loop : -1.79 (0.05), residues: 12896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP b 974 HIS 0.009 0.001 HIS e1109 PHE 0.028 0.002 PHE M 97 TYR 0.036 0.002 TYR R 711 ARG 0.010 0.001 ARG M 698 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 654 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 651 time to evaluate : 12.766 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: A 174 MET cc_start: 0.9078 (mmm) cc_final: 0.8874 (mmm) REVERT: A 280 MET cc_start: 0.7200 (tmm) cc_final: 0.6874 (tmm) REVERT: A 299 MET cc_start: 0.8954 (ptm) cc_final: 0.8725 (ptp) REVERT: a 771 MET cc_start: 0.2653 (ptm) cc_final: 0.2441 (ptp) REVERT: a 947 MET cc_start: 0.6612 (ptt) cc_final: 0.6343 (ptt) REVERT: a 1039 LEU cc_start: 0.7778 (mp) cc_final: 0.7555 (tp) REVERT: B 217 MET cc_start: 0.5289 (mmt) cc_final: 0.3799 (ttp) REVERT: B 280 MET cc_start: 0.8047 (ptm) cc_final: 0.7735 (ptm) REVERT: B 728 MET cc_start: 0.9143 (tpt) cc_final: 0.8901 (tpt) REVERT: C 814 MET cc_start: 0.7981 (pmm) cc_final: 0.7678 (pmm) REVERT: C 916 HIS cc_start: 0.8682 (m-70) cc_final: 0.8418 (p-80) REVERT: C 1051 MET cc_start: 0.8701 (tmm) cc_final: 0.8473 (tmm) REVERT: c 802 MET cc_start: 0.5061 (mmp) cc_final: 0.4812 (tpt) REVERT: c 861 HIS cc_start: 0.7429 (m-70) cc_final: 0.7031 (t-90) REVERT: c 872 MET cc_start: 0.0420 (mpp) cc_final: -0.0114 (mtm) REVERT: c 1035 ARG cc_start: 0.8388 (tpm170) cc_final: 0.7899 (mmm160) REVERT: D 947 MET cc_start: 0.8219 (pmm) cc_final: 0.7981 (pmm) REVERT: D 1051 MET cc_start: 0.8550 (tpp) cc_final: 0.8321 (tpp) REVERT: d 771 MET cc_start: 0.4782 (mpp) cc_final: 0.4446 (ttm) REVERT: d 1035 ARG cc_start: 0.8439 (tpm170) cc_final: 0.7808 (mmp80) REVERT: E 174 MET cc_start: 0.8706 (tpp) cc_final: 0.8423 (mmm) REVERT: E 299 MET cc_start: 0.8164 (ptm) cc_final: 0.7946 (ttp) REVERT: e 800 MET cc_start: -0.1151 (mmp) cc_final: -0.2675 (ttp) REVERT: F 501 ASP cc_start: 0.9178 (t0) cc_final: 0.8604 (m-30) REVERT: f 1036 LYS cc_start: 0.7308 (mtmm) cc_final: 0.7071 (tptt) REVERT: f 1055 MET cc_start: -0.0511 (mtt) cc_final: -0.0995 (tpp) REVERT: G 280 MET cc_start: 0.7883 (tmm) cc_final: 0.6847 (tmm) REVERT: G 299 MET cc_start: 0.8100 (ptm) cc_final: 0.7749 (ptp) REVERT: G 728 MET cc_start: 0.9383 (tmm) cc_final: 0.8960 (tmm) REVERT: H 174 MET cc_start: 0.3044 (pmm) cc_final: 0.2782 (pmm) REVERT: H 344 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7935 (tp30) REVERT: H 466 MET cc_start: 0.8309 (mmp) cc_final: 0.7965 (tpp) REVERT: H 500 MET cc_start: 0.8394 (tpt) cc_final: 0.8170 (tpp) REVERT: H 638 VAL cc_start: 0.7366 (t) cc_final: 0.7100 (p) REVERT: I 217 MET cc_start: 0.6441 (mtt) cc_final: 0.5954 (tpp) REVERT: I 320 MET cc_start: 0.2784 (tmm) cc_final: 0.1826 (ptt) REVERT: I 470 ASP cc_start: 0.8305 (m-30) cc_final: 0.7360 (p0) REVERT: I 500 MET cc_start: 0.8711 (mmp) cc_final: 0.8403 (mmm) REVERT: J 500 MET cc_start: 0.0925 (mmm) cc_final: 0.0612 (mtm) REVERT: K 271 TYR cc_start: 0.6725 (t80) cc_final: 0.6344 (t80) REVERT: K 299 MET cc_start: 0.4085 (mtm) cc_final: 0.3839 (mtt) REVERT: K 320 MET cc_start: -0.1741 (ppp) cc_final: -0.2456 (ttm) REVERT: K 581 GLU cc_start: 0.6768 (tm-30) cc_final: 0.6381 (mm-30) REVERT: L 56 TYR cc_start: 0.8541 (m-80) cc_final: 0.8018 (m-80) REVERT: L 58 SER cc_start: 0.8524 (t) cc_final: 0.8254 (p) REVERT: L 280 MET cc_start: 0.7762 (ttp) cc_final: 0.7232 (ptm) REVERT: L 500 MET cc_start: 0.8524 (mmm) cc_final: 0.8240 (mmm) REVERT: M 280 MET cc_start: 0.7502 (tmm) cc_final: 0.7266 (tmm) REVERT: M 299 MET cc_start: 0.7249 (pmm) cc_final: 0.6918 (pmm) REVERT: M 411 GLN cc_start: 0.8431 (mp10) cc_final: 0.8094 (mp10) REVERT: M 651 ASN cc_start: 0.9155 (p0) cc_final: 0.8589 (m-40) REVERT: N 37 LEU cc_start: 0.9234 (mm) cc_final: 0.8994 (mt) REVERT: N 50 MET cc_start: 0.8632 (mmp) cc_final: 0.8371 (mmp) REVERT: N 217 MET cc_start: 0.6755 (ttm) cc_final: 0.6082 (tmm) REVERT: N 299 MET cc_start: 0.4849 (tpt) cc_final: 0.4065 (tpp) REVERT: N 736 MET cc_start: 0.4592 (mmm) cc_final: 0.3804 (mpp) REVERT: O 107 GLN cc_start: 0.8939 (mm-40) cc_final: 0.8650 (tm-30) REVERT: O 320 MET cc_start: -0.1831 (ppp) cc_final: -0.2654 (ttm) REVERT: P 80 LYS cc_start: 0.8920 (mtmt) cc_final: 0.8553 (tppt) REVERT: P 728 MET cc_start: -0.0573 (mpp) cc_final: -0.0846 (mpp) REVERT: P 736 MET cc_start: 0.3636 (mpp) cc_final: 0.3407 (mpp) REVERT: Q 217 MET cc_start: 0.6665 (tpt) cc_final: 0.6450 (tpt) REVERT: Q 320 MET cc_start: -0.0457 (ppp) cc_final: -0.1252 (mtt) REVERT: R 320 MET cc_start: 0.2721 (mmt) cc_final: 0.2465 (mmm) REVERT: R 466 MET cc_start: -0.0215 (ttm) cc_final: -0.0810 (ppp) REVERT: R 576 MET cc_start: -0.1579 (ttm) cc_final: -0.1975 (ttp) REVERT: S 771 MET cc_start: 0.6524 (ttm) cc_final: 0.6214 (ttm) REVERT: S 1055 MET cc_start: 0.8620 (mpp) cc_final: 0.8413 (mpp) REVERT: S 1081 LEU cc_start: 0.9550 (mt) cc_final: 0.9340 (mt) REVERT: S 1082 ASP cc_start: 0.8776 (m-30) cc_final: 0.8490 (m-30) REVERT: U 870 ILE cc_start: 0.9192 (mp) cc_final: 0.8858 (pt) REVERT: U 1055 MET cc_start: 0.9210 (mtm) cc_final: 0.9008 (mtt) REVERT: U 1082 ASP cc_start: 0.8954 (m-30) cc_final: 0.8640 (m-30) REVERT: W 800 MET cc_start: 0.7246 (mmp) cc_final: 0.5856 (tmm) REVERT: W 1080 TYR cc_start: 0.9120 (m-80) cc_final: 0.8736 (m-80) REVERT: X 800 MET cc_start: 0.1113 (mmp) cc_final: -0.0386 (ptp) REVERT: X 974 TRP cc_start: 0.2656 (t60) cc_final: 0.2131 (t60) REVERT: Y 771 MET cc_start: 0.0698 (mmt) cc_final: 0.0459 (mmt) REVERT: Z 916 HIS cc_start: 0.8717 (m-70) cc_final: 0.8470 (m90) outliers start: 3 outliers final: 0 residues processed: 653 average time/residue: 1.1868 time to fit residues: 1390.4141 Evaluate side-chains 517 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 517 time to evaluate : 12.671 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1519 optimal weight: 0.0970 chunk 1035 optimal weight: 7.9990 chunk 26 optimal weight: 0.0570 chunk 1358 optimal weight: 50.0000 chunk 752 optimal weight: 9.9990 chunk 1557 optimal weight: 8.9990 chunk 1261 optimal weight: 40.0000 chunk 2 optimal weight: 20.0000 chunk 931 optimal weight: 50.0000 chunk 1638 optimal weight: 2.9990 chunk 460 optimal weight: 9.9990 overall best weight: 4.0302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 393 GLN ** A 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 499 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 499 GLN ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 288 HIS ** E 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 499 GLN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN H 566 HIS I 189 ASN I 303 GLN J 99 ASN J 189 ASN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 368 ASN ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 531 GLN O 189 ASN O 322 GLN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN P 484 HIS P 531 GLN Q 99 ASN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 GLN R 189 ASN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T1109 HIS ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1109 HIS W 861 HIS ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 952 HIS ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X1176 HIS ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7593 moved from start: 0.4332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 148956 Z= 0.183 Angle : 0.600 9.388 202158 Z= 0.304 Chirality : 0.043 0.218 22018 Planarity : 0.004 0.053 26890 Dihedral : 5.100 39.356 21426 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 12.20 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.04 % Favored : 92.95 % Rotamer: Outliers : 0.10 % Allowed : 1.85 % Favored : 98.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.06), residues: 18976 helix: -0.69 (0.10), residues: 2704 sheet: -2.14 (0.09), residues: 3376 loop : -1.68 (0.05), residues: 12896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP L 502 HIS 0.012 0.001 HIS I 737 PHE 0.038 0.001 PHE M 97 TYR 0.023 0.001 TYR R 711 ARG 0.012 0.000 ARG P 68 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 642 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 641 time to evaluate : 12.839 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: A 217 MET cc_start: 0.5552 (mmp) cc_final: 0.5282 (ptp) REVERT: A 280 MET cc_start: 0.7165 (tmm) cc_final: 0.6792 (tmm) REVERT: A 740 MET cc_start: 0.8192 (mpp) cc_final: 0.7935 (tmm) REVERT: a 771 MET cc_start: 0.2363 (ptm) cc_final: 0.2160 (ptp) REVERT: a 947 MET cc_start: 0.6659 (ptt) cc_final: 0.6386 (ptt) REVERT: B 174 MET cc_start: 0.8081 (tpp) cc_final: 0.7867 (tpt) REVERT: B 217 MET cc_start: 0.5212 (mmt) cc_final: 0.3544 (ttp) REVERT: B 320 MET cc_start: 0.8849 (ppp) cc_final: 0.8136 (mmt) REVERT: B 728 MET cc_start: 0.9159 (tpt) cc_final: 0.8913 (tpt) REVERT: C 814 MET cc_start: 0.7992 (pmm) cc_final: 0.7779 (pmm) REVERT: C 916 HIS cc_start: 0.8673 (m-70) cc_final: 0.8382 (p-80) REVERT: C 947 MET cc_start: 0.7776 (pmm) cc_final: 0.6993 (ptt) REVERT: C 1051 MET cc_start: 0.8612 (tmm) cc_final: 0.8237 (tmm) REVERT: C 1055 MET cc_start: 0.8925 (mmm) cc_final: 0.8705 (mmm) REVERT: c 802 MET cc_start: 0.4941 (mmp) cc_final: 0.4672 (tpt) REVERT: c 861 HIS cc_start: 0.7428 (m-70) cc_final: 0.6960 (t-90) REVERT: c 872 MET cc_start: 0.0377 (mpp) cc_final: -0.0115 (mtm) REVERT: c 1035 ARG cc_start: 0.8377 (tpm170) cc_final: 0.7866 (mmm160) REVERT: d 872 MET cc_start: 0.4804 (tpp) cc_final: 0.4533 (tpp) REVERT: d 1035 ARG cc_start: 0.8417 (tpm170) cc_final: 0.7774 (mmp80) REVERT: d 1051 MET cc_start: 0.8925 (mpp) cc_final: 0.8411 (tpt) REVERT: E 174 MET cc_start: 0.8501 (tpp) cc_final: 0.8134 (mmm) REVERT: e 800 MET cc_start: -0.1628 (mmp) cc_final: -0.2966 (ttp) REVERT: e 872 MET cc_start: 0.4468 (mtp) cc_final: 0.4026 (mtt) REVERT: F 299 MET cc_start: 0.6947 (mpp) cc_final: 0.6734 (mpp) REVERT: F 466 MET cc_start: 0.9205 (ttm) cc_final: 0.8842 (tpt) REVERT: F 501 ASP cc_start: 0.9132 (t0) cc_final: 0.8793 (m-30) REVERT: f 1036 LYS cc_start: 0.7340 (mtmm) cc_final: 0.7115 (tptt) REVERT: f 1055 MET cc_start: -0.0348 (mtt) cc_final: -0.0821 (tpp) REVERT: G 280 MET cc_start: 0.7905 (tmm) cc_final: 0.7107 (tmm) REVERT: G 299 MET cc_start: 0.8011 (ptm) cc_final: 0.7686 (ptp) REVERT: G 728 MET cc_start: 0.9479 (tmm) cc_final: 0.9086 (tmm) REVERT: H 344 GLU cc_start: 0.8320 (mm-30) cc_final: 0.8030 (tp30) REVERT: H 466 MET cc_start: 0.8136 (mmp) cc_final: 0.7868 (tpp) REVERT: H 500 MET cc_start: 0.8531 (tpt) cc_final: 0.8292 (tpt) REVERT: H 638 VAL cc_start: 0.7395 (t) cc_final: 0.7117 (p) REVERT: I 217 MET cc_start: 0.6429 (mtt) cc_final: 0.5870 (tpp) REVERT: I 320 MET cc_start: 0.2600 (tmm) cc_final: 0.1856 (ptt) REVERT: I 470 ASP cc_start: 0.8215 (m-30) cc_final: 0.7314 (p0) REVERT: I 500 MET cc_start: 0.8752 (mmp) cc_final: 0.8416 (mmm) REVERT: J 423 PHE cc_start: 0.3214 (p90) cc_final: 0.2928 (p90) REVERT: J 500 MET cc_start: 0.0637 (mmm) cc_final: 0.0176 (mtm) REVERT: K 174 MET cc_start: 0.4995 (ppp) cc_final: 0.4603 (ttm) REVERT: K 271 TYR cc_start: 0.6912 (t80) cc_final: 0.6527 (t80) REVERT: K 299 MET cc_start: 0.4256 (mtm) cc_final: 0.4018 (mtt) REVERT: K 320 MET cc_start: -0.1494 (ppp) cc_final: -0.2442 (mtp) REVERT: K 581 GLU cc_start: 0.6724 (tm-30) cc_final: 0.6333 (mm-30) REVERT: L 37 LEU cc_start: 0.9602 (mm) cc_final: 0.9164 (tp) REVERT: L 56 TYR cc_start: 0.8535 (m-80) cc_final: 0.7950 (m-80) REVERT: L 58 SER cc_start: 0.8254 (t) cc_final: 0.7924 (t) REVERT: L 280 MET cc_start: 0.7755 (ttp) cc_final: 0.7303 (ptm) REVERT: L 500 MET cc_start: 0.8520 (mmm) cc_final: 0.8221 (mmm) REVERT: L 501 ASP cc_start: 0.8951 (t0) cc_final: 0.8482 (t70) REVERT: M 180 LEU cc_start: 0.8665 (mt) cc_final: 0.8374 (tt) REVERT: M 280 MET cc_start: 0.7598 (tmm) cc_final: 0.7336 (tmm) REVERT: M 299 MET cc_start: 0.7314 (pmm) cc_final: 0.6705 (pmm) REVERT: M 411 GLN cc_start: 0.8428 (mp10) cc_final: 0.8129 (mp10) REVERT: M 651 ASN cc_start: 0.9107 (p0) cc_final: 0.8522 (m-40) REVERT: N 37 LEU cc_start: 0.9242 (mm) cc_final: 0.9005 (mt) REVERT: N 50 MET cc_start: 0.8628 (mmp) cc_final: 0.8347 (mmp) REVERT: N 299 MET cc_start: 0.4931 (tpt) cc_final: 0.4085 (tpp) REVERT: N 320 MET cc_start: 0.7208 (pmm) cc_final: 0.6827 (pmm) REVERT: N 736 MET cc_start: 0.4440 (mmm) cc_final: 0.3678 (mpp) REVERT: O 107 GLN cc_start: 0.8881 (mm-40) cc_final: 0.8631 (tm-30) REVERT: O 320 MET cc_start: -0.1913 (ppp) cc_final: -0.2552 (ttm) REVERT: P 80 LYS cc_start: 0.8938 (mtmt) cc_final: 0.8609 (tppt) REVERT: P 728 MET cc_start: -0.0534 (mpp) cc_final: -0.0758 (mpp) REVERT: Q 217 MET cc_start: 0.6602 (tpt) cc_final: 0.6351 (tpt) REVERT: Q 320 MET cc_start: -0.0487 (ppp) cc_final: -0.1277 (mtt) REVERT: R 466 MET cc_start: -0.1199 (ttm) cc_final: -0.1658 (ppp) REVERT: R 576 MET cc_start: -0.1489 (ttm) cc_final: -0.1728 (ttp) REVERT: S 771 MET cc_start: 0.6456 (ttm) cc_final: 0.6084 (ttm) REVERT: S 1081 LEU cc_start: 0.9551 (mt) cc_final: 0.9349 (mt) REVERT: S 1082 ASP cc_start: 0.8726 (m-30) cc_final: 0.8445 (m-30) REVERT: U 870 ILE cc_start: 0.9209 (mp) cc_final: 0.8885 (pt) REVERT: U 1039 LEU cc_start: 0.8235 (pp) cc_final: 0.7452 (tt) REVERT: U 1082 ASP cc_start: 0.8897 (m-30) cc_final: 0.8590 (m-30) REVERT: V 774 LEU cc_start: 0.6222 (mm) cc_final: 0.6012 (pt) REVERT: W 1080 TYR cc_start: 0.9128 (m-80) cc_final: 0.8755 (m-80) REVERT: X 800 MET cc_start: 0.1410 (mmp) cc_final: -0.0201 (ptp) REVERT: X 974 TRP cc_start: 0.2654 (t60) cc_final: 0.2132 (t60) REVERT: Y 771 MET cc_start: 0.1213 (mmt) cc_final: 0.0553 (mmt) REVERT: Z 916 HIS cc_start: 0.8717 (m-70) cc_final: 0.8449 (m90) outliers start: 1 outliers final: 0 residues processed: 642 average time/residue: 1.2144 time to fit residues: 1403.0046 Evaluate side-chains 511 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 511 time to evaluate : 12.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 613 optimal weight: 10.0000 chunk 1643 optimal weight: 30.0000 chunk 360 optimal weight: 0.7980 chunk 1071 optimal weight: 0.8980 chunk 450 optimal weight: 9.9990 chunk 1826 optimal weight: 7.9990 chunk 1516 optimal weight: 30.0000 chunk 845 optimal weight: 20.0000 chunk 151 optimal weight: 8.9990 chunk 604 optimal weight: 3.9990 chunk 958 optimal weight: 20.0000 overall best weight: 4.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 469 GLN ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 831 HIS ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 313 GLN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 901 ASN G 189 ASN G 393 GLN H 469 GLN I 189 ASN J 189 ASN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 238 HIS K 393 GLN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 368 ASN ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 452 HIS N 531 GLN O 189 ASN ** O 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 952 HIS ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1188 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1174 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7609 moved from start: 0.4810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 148956 Z= 0.197 Angle : 0.607 11.627 202158 Z= 0.308 Chirality : 0.043 0.192 22018 Planarity : 0.004 0.055 26890 Dihedral : 5.076 46.856 21426 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.49 % Favored : 92.49 % Rotamer: Outliers : 0.10 % Allowed : 1.61 % Favored : 98.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.06), residues: 18976 helix: -0.46 (0.10), residues: 2640 sheet: -2.02 (0.09), residues: 3376 loop : -1.55 (0.05), residues: 12960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP D 974 HIS 0.008 0.001 HIS S1109 PHE 0.035 0.001 PHE M 97 TYR 0.025 0.001 TYR Y1146 ARG 0.007 0.000 ARG M 698 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 620 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 619 time to evaluate : 12.656 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: A 217 MET cc_start: 0.5255 (mmp) cc_final: 0.5044 (ptp) REVERT: A 280 MET cc_start: 0.7392 (tmm) cc_final: 0.6968 (tmm) REVERT: a 800 MET cc_start: 0.8006 (mmm) cc_final: 0.7491 (mmm) REVERT: a 947 MET cc_start: 0.6703 (ptt) cc_final: 0.6307 (ptt) REVERT: B 174 MET cc_start: 0.8102 (tpp) cc_final: 0.7886 (tpt) REVERT: B 217 MET cc_start: 0.5281 (mmt) cc_final: 0.3637 (ttp) REVERT: B 728 MET cc_start: 0.9169 (tpt) cc_final: 0.8925 (tpt) REVERT: C 916 HIS cc_start: 0.8728 (m-70) cc_final: 0.8319 (p-80) REVERT: C 947 MET cc_start: 0.7836 (pmm) cc_final: 0.7191 (ptt) REVERT: C 1051 MET cc_start: 0.8630 (tmm) cc_final: 0.8242 (tmm) REVERT: C 1055 MET cc_start: 0.8935 (mmm) cc_final: 0.8715 (mmm) REVERT: c 802 MET cc_start: 0.4475 (mmp) cc_final: 0.4059 (tpt) REVERT: c 861 HIS cc_start: 0.7254 (m-70) cc_final: 0.6776 (t-90) REVERT: c 872 MET cc_start: 0.0822 (mpp) cc_final: 0.0382 (ttm) REVERT: c 1035 ARG cc_start: 0.8443 (tpm170) cc_final: 0.7868 (mmm160) REVERT: d 771 MET cc_start: 0.2903 (mmt) cc_final: 0.2012 (ttm) REVERT: d 872 MET cc_start: 0.5074 (tpp) cc_final: 0.4797 (tpp) REVERT: d 1035 ARG cc_start: 0.8343 (tpm170) cc_final: 0.7700 (mmp80) REVERT: d 1051 MET cc_start: 0.8940 (mpp) cc_final: 0.8379 (tmm) REVERT: E 174 MET cc_start: 0.8507 (tpp) cc_final: 0.8223 (mmm) REVERT: E 299 MET cc_start: 0.6915 (ttp) cc_final: 0.6591 (ttp) REVERT: E 320 MET cc_start: 0.8383 (pmm) cc_final: 0.8162 (pmm) REVERT: e 800 MET cc_start: -0.1490 (mmp) cc_final: -0.3260 (ttp) REVERT: e 872 MET cc_start: 0.3974 (mtp) cc_final: 0.3597 (mtt) REVERT: F 466 MET cc_start: 0.9221 (ttm) cc_final: 0.8838 (tpp) REVERT: F 501 ASP cc_start: 0.9144 (t0) cc_final: 0.8728 (m-30) REVERT: F 576 MET cc_start: 0.8675 (ttm) cc_final: 0.8435 (ttm) REVERT: F 695 MET cc_start: 0.8613 (tpp) cc_final: 0.8356 (tpp) REVERT: f 1036 LYS cc_start: 0.7446 (mtmm) cc_final: 0.7184 (tptt) REVERT: f 1055 MET cc_start: -0.0419 (mtt) cc_final: -0.0860 (tpp) REVERT: G 111 MET cc_start: 0.8717 (tmm) cc_final: 0.8297 (tpp) REVERT: G 280 MET cc_start: 0.7670 (tmm) cc_final: 0.7041 (tmm) REVERT: G 299 MET cc_start: 0.8045 (ptm) cc_final: 0.7619 (ptp) REVERT: G 728 MET cc_start: 0.9502 (tmm) cc_final: 0.9233 (tmm) REVERT: H 344 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7933 (tp30) REVERT: I 217 MET cc_start: 0.6482 (mtt) cc_final: 0.5953 (tpp) REVERT: I 320 MET cc_start: 0.2575 (tmm) cc_final: 0.1876 (ptt) REVERT: I 470 ASP cc_start: 0.8339 (m-30) cc_final: 0.7538 (p0) REVERT: J 423 PHE cc_start: 0.3393 (p90) cc_final: 0.3034 (p90) REVERT: J 500 MET cc_start: 0.0439 (mmm) cc_final: -0.0050 (mtm) REVERT: K 111 MET cc_start: 0.3711 (ttp) cc_final: 0.2937 (ttp) REVERT: K 271 TYR cc_start: 0.7122 (t80) cc_final: 0.6681 (t80) REVERT: K 299 MET cc_start: 0.4508 (mtm) cc_final: 0.4267 (mtt) REVERT: K 320 MET cc_start: -0.1232 (ppp) cc_final: -0.2201 (mtp) REVERT: K 581 GLU cc_start: 0.6759 (tm-30) cc_final: 0.6353 (mm-30) REVERT: L 37 LEU cc_start: 0.9576 (mm) cc_final: 0.9155 (tp) REVERT: L 56 TYR cc_start: 0.8471 (m-80) cc_final: 0.7899 (m-80) REVERT: L 280 MET cc_start: 0.7755 (ttp) cc_final: 0.7149 (ptm) REVERT: L 500 MET cc_start: 0.8537 (mmm) cc_final: 0.8241 (mmm) REVERT: L 501 ASP cc_start: 0.8964 (t0) cc_final: 0.8445 (t0) REVERT: M 411 GLN cc_start: 0.8384 (mp10) cc_final: 0.8110 (mp10) REVERT: M 651 ASN cc_start: 0.9179 (p0) cc_final: 0.8505 (m-40) REVERT: N 37 LEU cc_start: 0.9296 (mm) cc_final: 0.8835 (tp) REVERT: N 50 MET cc_start: 0.8590 (mmp) cc_final: 0.8106 (mmp) REVERT: N 217 MET cc_start: 0.6778 (mtp) cc_final: 0.6439 (ttt) REVERT: N 299 MET cc_start: 0.5142 (tpt) cc_final: 0.4297 (tpp) REVERT: N 320 MET cc_start: 0.7504 (pmm) cc_final: 0.7109 (pmm) REVERT: N 466 MET cc_start: 0.8170 (mtp) cc_final: 0.7804 (tpp) REVERT: N 736 MET cc_start: 0.4397 (mmm) cc_final: 0.3621 (mpp) REVERT: O 728 MET cc_start: -0.1388 (tpp) cc_final: -0.1597 (tmm) REVERT: P 80 LYS cc_start: 0.8943 (mtmt) cc_final: 0.8601 (tppt) REVERT: P 728 MET cc_start: -0.1214 (mpp) cc_final: -0.1504 (mpp) REVERT: Q 217 MET cc_start: 0.6613 (tpt) cc_final: 0.6364 (tpt) REVERT: Q 320 MET cc_start: -0.0543 (ppp) cc_final: -0.1367 (mtt) REVERT: R 466 MET cc_start: -0.1336 (ttm) cc_final: -0.1870 (ppp) REVERT: S 771 MET cc_start: 0.6450 (ttm) cc_final: 0.6146 (ttm) REVERT: S 1081 LEU cc_start: 0.9566 (mt) cc_final: 0.9331 (mt) REVERT: S 1082 ASP cc_start: 0.8730 (m-30) cc_final: 0.8458 (m-30) REVERT: U 814 MET cc_start: 0.8072 (pmm) cc_final: 0.7679 (pmm) REVERT: U 870 ILE cc_start: 0.9230 (mp) cc_final: 0.8915 (pt) REVERT: U 1039 LEU cc_start: 0.8370 (pp) cc_final: 0.7588 (tt) REVERT: U 1055 MET cc_start: 0.9238 (mtm) cc_final: 0.9004 (mtt) REVERT: U 1082 ASP cc_start: 0.8877 (m-30) cc_final: 0.8561 (m-30) REVERT: W 1080 TYR cc_start: 0.9125 (m-80) cc_final: 0.8746 (m-80) REVERT: X 800 MET cc_start: 0.1485 (mmp) cc_final: -0.0160 (ptp) REVERT: X 974 TRP cc_start: 0.2408 (t60) cc_final: 0.1930 (t60) REVERT: Y 771 MET cc_start: 0.0987 (mmt) cc_final: 0.0366 (mmt) REVERT: Y 1055 MET cc_start: 0.4713 (pmm) cc_final: 0.4319 (mmm) REVERT: Z 916 HIS cc_start: 0.8674 (m-70) cc_final: 0.8387 (m90) outliers start: 1 outliers final: 0 residues processed: 620 average time/residue: 1.1752 time to fit residues: 1302.8881 Evaluate side-chains 503 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 503 time to evaluate : 12.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1761 optimal weight: 6.9990 chunk 205 optimal weight: 9.9990 chunk 1040 optimal weight: 8.9990 chunk 1333 optimal weight: 8.9990 chunk 1033 optimal weight: 20.0000 chunk 1537 optimal weight: 9.9990 chunk 1020 optimal weight: 7.9990 chunk 1819 optimal weight: 30.0000 chunk 1138 optimal weight: 9.9990 chunk 1109 optimal weight: 1.9990 chunk 840 optimal weight: 7.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 452 HIS A 556 HIS a1188 GLN a1221 HIS B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1048 ASN ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 861 HIS c 901 ASN ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 861 HIS ** D1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1221 HIS ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 526 ASN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 526 ASN f 895 GLN f1159 HIS G 189 ASN I 189 ASN I 421 HIS ** J 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 499 GLN ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN M 421 HIS ** N 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 531 GLN O 147 GLN O 189 ASN ** O 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 565 GLN P 189 ASN P 322 GLN P 421 HIS Q 66 GLN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 322 GLN R 499 GLN R 526 ASN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1159 HIS ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 817 HIS ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T1174 HIS ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1113 GLN V1188 GLN W 890 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 831 HIS ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7635 moved from start: 0.5511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 148956 Z= 0.258 Angle : 0.663 9.339 202158 Z= 0.339 Chirality : 0.044 0.265 22018 Planarity : 0.005 0.064 26890 Dihedral : 5.437 54.061 21426 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 16.41 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.56 % Favored : 91.43 % Rotamer: Outliers : 0.10 % Allowed : 1.58 % Favored : 98.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.23 (0.06), residues: 18976 helix: -0.77 (0.10), residues: 2768 sheet: -1.87 (0.09), residues: 3312 loop : -1.60 (0.05), residues: 12896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP b 974 HIS 0.008 0.001 HIS Y1109 PHE 0.040 0.002 PHE P 735 TYR 0.023 0.002 TYR P 711 ARG 0.007 0.001 ARG E 639 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 593 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 593 time to evaluate : 12.825 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: A 280 MET cc_start: 0.7401 (tmm) cc_final: 0.7037 (tmm) REVERT: a 800 MET cc_start: 0.8091 (mmm) cc_final: 0.7700 (mmm) REVERT: a 947 MET cc_start: 0.6819 (ptt) cc_final: 0.6339 (ptt) REVERT: B 174 MET cc_start: 0.8051 (tpp) cc_final: 0.7783 (tpp) REVERT: B 728 MET cc_start: 0.9204 (tpt) cc_final: 0.8969 (tpt) REVERT: C 916 HIS cc_start: 0.8777 (m-70) cc_final: 0.8150 (p-80) REVERT: C 947 MET cc_start: 0.7853 (pmm) cc_final: 0.7339 (ptt) REVERT: C 1051 MET cc_start: 0.8721 (tmm) cc_final: 0.8509 (tmm) REVERT: C 1055 MET cc_start: 0.9010 (mmm) cc_final: 0.8704 (mmm) REVERT: c 802 MET cc_start: 0.4348 (mmp) cc_final: 0.3934 (tpt) REVERT: c 861 HIS cc_start: 0.7069 (m-70) cc_final: 0.6601 (t-90) REVERT: c 872 MET cc_start: 0.1357 (mpp) cc_final: 0.0885 (mtt) REVERT: c 1035 ARG cc_start: 0.8435 (tpm170) cc_final: 0.7812 (mmm160) REVERT: d 771 MET cc_start: 0.3296 (mmt) cc_final: 0.2664 (ttm) REVERT: d 872 MET cc_start: 0.5532 (tpp) cc_final: 0.5238 (tpp) REVERT: d 1035 ARG cc_start: 0.8280 (tpm170) cc_final: 0.7766 (mmp80) REVERT: d 1051 MET cc_start: 0.8977 (mpp) cc_final: 0.8342 (tmm) REVERT: E 174 MET cc_start: 0.8579 (tpp) cc_final: 0.8237 (mmm) REVERT: e 800 MET cc_start: -0.2229 (mmp) cc_final: -0.3567 (ttp) REVERT: e 872 MET cc_start: 0.3843 (mtp) cc_final: 0.3593 (mtm) REVERT: F 299 MET cc_start: 0.7270 (mpp) cc_final: 0.7013 (mpp) REVERT: f 1055 MET cc_start: -0.0626 (mtt) cc_final: -0.1167 (mmt) REVERT: G 280 MET cc_start: 0.7497 (tmm) cc_final: 0.7060 (tmm) REVERT: G 299 MET cc_start: 0.8010 (ptm) cc_final: 0.7628 (ptp) REVERT: G 728 MET cc_start: 0.9508 (tmm) cc_final: 0.9230 (tmm) REVERT: H 153 ARG cc_start: 0.4683 (ttp-110) cc_final: 0.3494 (mmp80) REVERT: H 344 GLU cc_start: 0.8259 (mm-30) cc_final: 0.7844 (tp30) REVERT: H 466 MET cc_start: 0.7849 (tpp) cc_final: 0.6479 (ppp) REVERT: H 500 MET cc_start: 0.8030 (tpt) cc_final: 0.7782 (tpp) REVERT: I 217 MET cc_start: 0.6431 (mtt) cc_final: 0.6055 (tpp) REVERT: I 320 MET cc_start: 0.2745 (tmm) cc_final: 0.2240 (ptt) REVERT: I 466 MET cc_start: 0.8839 (tpp) cc_final: 0.8634 (tpp) REVERT: I 470 ASP cc_start: 0.8565 (m-30) cc_final: 0.7862 (p0) REVERT: J 111 MET cc_start: 0.1080 (tmm) cc_final: 0.0176 (tpt) REVERT: J 423 PHE cc_start: 0.2989 (p90) cc_final: 0.2636 (p90) REVERT: J 500 MET cc_start: 0.0507 (mmm) cc_final: 0.0041 (mtm) REVERT: K 271 TYR cc_start: 0.7060 (t80) cc_final: 0.6717 (t80) REVERT: K 299 MET cc_start: 0.5129 (mtm) cc_final: 0.4921 (mtt) REVERT: K 320 MET cc_start: -0.1064 (ppp) cc_final: -0.1766 (mtp) REVERT: K 581 GLU cc_start: 0.6637 (tm-30) cc_final: 0.6254 (mm-30) REVERT: L 280 MET cc_start: 0.7599 (ttp) cc_final: 0.6968 (ptm) REVERT: L 299 MET cc_start: 0.7012 (tpp) cc_final: 0.5704 (tpp) REVERT: L 500 MET cc_start: 0.8580 (mmm) cc_final: 0.8349 (mmm) REVERT: L 728 MET cc_start: 0.8403 (tpt) cc_final: 0.8135 (tpt) REVERT: M 500 MET cc_start: 0.8947 (mmt) cc_final: 0.8673 (mmm) REVERT: M 647 ARG cc_start: 0.8123 (mtm180) cc_final: 0.7882 (mtm180) REVERT: M 651 ASN cc_start: 0.9145 (p0) cc_final: 0.8506 (m-40) REVERT: N 217 MET cc_start: 0.6355 (mtp) cc_final: 0.6120 (ttt) REVERT: N 299 MET cc_start: 0.5253 (tpt) cc_final: 0.4393 (tpp) REVERT: N 320 MET cc_start: 0.7504 (pmm) cc_final: 0.7222 (pmm) REVERT: N 736 MET cc_start: 0.4207 (mmm) cc_final: 0.3608 (mpp) REVERT: O 111 MET cc_start: 0.5411 (tpt) cc_final: 0.5130 (mmt) REVERT: O 344 GLU cc_start: 0.6542 (mp0) cc_final: 0.5756 (pp20) REVERT: P 80 LYS cc_start: 0.8862 (mtmt) cc_final: 0.8536 (tppt) REVERT: P 728 MET cc_start: -0.1364 (mpp) cc_final: -0.1728 (mpp) REVERT: Q 217 MET cc_start: 0.6491 (tpt) cc_final: 0.6255 (tpt) REVERT: Q 320 MET cc_start: -0.0492 (ppp) cc_final: -0.1421 (mtp) REVERT: R 466 MET cc_start: -0.1524 (ttm) cc_final: -0.2037 (ppp) REVERT: R 500 MET cc_start: -0.0838 (ptt) cc_final: -0.1190 (ptp) REVERT: S 1055 MET cc_start: 0.8583 (mpp) cc_final: 0.8374 (mpp) REVERT: S 1081 LEU cc_start: 0.9591 (mt) cc_final: 0.9346 (mm) REVERT: S 1082 ASP cc_start: 0.8606 (m-30) cc_final: 0.8361 (m-30) REVERT: U 814 MET cc_start: 0.7797 (pmm) cc_final: 0.7532 (pmm) REVERT: U 870 ILE cc_start: 0.9265 (mp) cc_final: 0.8958 (pt) REVERT: U 1039 LEU cc_start: 0.8481 (pp) cc_final: 0.7739 (tt) REVERT: U 1055 MET cc_start: 0.9283 (mtm) cc_final: 0.9006 (mtt) REVERT: V 779 ASP cc_start: 0.8181 (t0) cc_final: 0.7915 (p0) REVERT: W 1080 TYR cc_start: 0.9171 (m-80) cc_final: 0.8756 (m-80) REVERT: X 800 MET cc_start: 0.1092 (mmp) cc_final: -0.0402 (ptt) REVERT: X 974 TRP cc_start: 0.2431 (t60) cc_final: 0.1949 (t60) REVERT: Y 771 MET cc_start: 0.1113 (mmt) cc_final: 0.0363 (mmt) REVERT: Z 916 HIS cc_start: 0.8662 (m-70) cc_final: 0.8409 (m90) REVERT: Z 1039 LEU cc_start: 0.8631 (mp) cc_final: 0.8422 (tt) outliers start: 0 outliers final: 0 residues processed: 593 average time/residue: 1.2563 time to fit residues: 1351.0072 Evaluate side-chains 498 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 498 time to evaluate : 12.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1125 optimal weight: 0.1980 chunk 726 optimal weight: 6.9990 chunk 1086 optimal weight: 20.0000 chunk 548 optimal weight: 9.9990 chunk 357 optimal weight: 30.0000 chunk 352 optimal weight: 20.0000 chunk 1156 optimal weight: 10.0000 chunk 1239 optimal weight: 40.0000 chunk 899 optimal weight: 8.9990 chunk 169 optimal weight: 20.0000 chunk 1430 optimal weight: 9.9990 overall best weight: 7.2388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 460 HIS a1188 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 942 ASN ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 556 HIS ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN F 277 GLN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 793 GLN f 861 HIS ** f 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN I 421 HIS ** J 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 335 GLN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** N 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 452 HIS O 189 ASN ** O 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 526 ASN P 189 ASN P 726 HIS ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 916 HIS ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U1134 ASN V1188 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 901 ASN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 861 HIS ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 901 ASN ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7638 moved from start: 0.5955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 148956 Z= 0.264 Angle : 0.664 9.252 202158 Z= 0.339 Chirality : 0.045 0.300 22018 Planarity : 0.005 0.075 26890 Dihedral : 5.569 59.395 21426 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.51 % Favored : 91.48 % Rotamer: Outliers : 0.10 % Allowed : 1.01 % Favored : 98.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.06), residues: 18976 helix: -0.80 (0.10), residues: 2768 sheet: -1.79 (0.09), residues: 3504 loop : -1.60 (0.05), residues: 12704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP F 502 HIS 0.022 0.001 HIS N 452 PHE 0.034 0.002 PHE I 97 TYR 0.023 0.002 TYR C 897 ARG 0.013 0.001 ARG J 302 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 587 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 586 time to evaluate : 12.830 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: A 280 MET cc_start: 0.7517 (tmm) cc_final: 0.7128 (tmm) REVERT: a 800 MET cc_start: 0.8055 (mmm) cc_final: 0.7722 (mmm) REVERT: a 814 MET cc_start: 0.6451 (ptm) cc_final: 0.6229 (ptp) REVERT: B 174 MET cc_start: 0.8167 (tpp) cc_final: 0.7886 (tpt) REVERT: B 728 MET cc_start: 0.9191 (tpt) cc_final: 0.8963 (tpt) REVERT: C 916 HIS cc_start: 0.8780 (m-70) cc_final: 0.8100 (p-80) REVERT: C 947 MET cc_start: 0.7704 (pmm) cc_final: 0.7392 (ptt) REVERT: C 1051 MET cc_start: 0.8812 (tmm) cc_final: 0.8566 (tmm) REVERT: C 1055 MET cc_start: 0.8978 (mmm) cc_final: 0.8703 (mmm) REVERT: c 802 MET cc_start: 0.4156 (mmp) cc_final: 0.3781 (tpt) REVERT: c 861 HIS cc_start: 0.6818 (m-70) cc_final: 0.6321 (t-90) REVERT: c 872 MET cc_start: 0.1787 (mpp) cc_final: 0.1295 (mtm) REVERT: c 1035 ARG cc_start: 0.8393 (tpm170) cc_final: 0.7769 (mmm160) REVERT: d 771 MET cc_start: 0.3568 (mmt) cc_final: 0.2808 (ttm) REVERT: d 872 MET cc_start: 0.5541 (tpp) cc_final: 0.5241 (tpp) REVERT: d 1035 ARG cc_start: 0.8326 (tpm170) cc_final: 0.7805 (mmp80) REVERT: d 1051 MET cc_start: 0.8999 (mpp) cc_final: 0.8368 (tmm) REVERT: E 174 MET cc_start: 0.8614 (tpp) cc_final: 0.8293 (mmm) REVERT: E 249 LEU cc_start: 0.9202 (pp) cc_final: 0.8991 (tt) REVERT: e 800 MET cc_start: -0.2298 (mmp) cc_final: -0.3523 (ttt) REVERT: F 466 MET cc_start: 0.9315 (ttm) cc_final: 0.8816 (tmm) REVERT: F 501 ASP cc_start: 0.8980 (m-30) cc_final: 0.8741 (m-30) REVERT: f 802 MET cc_start: -0.5504 (mmt) cc_final: -0.5790 (mmt) REVERT: f 1055 MET cc_start: -0.0624 (mtt) cc_final: -0.1099 (mmt) REVERT: G 280 MET cc_start: 0.7308 (tmm) cc_final: 0.6957 (tmm) REVERT: G 299 MET cc_start: 0.7983 (ptm) cc_final: 0.7627 (ptp) REVERT: G 728 MET cc_start: 0.9502 (tmm) cc_final: 0.9227 (tmm) REVERT: H 50 MET cc_start: 0.5001 (tpt) cc_final: 0.4800 (tpt) REVERT: H 153 ARG cc_start: 0.4747 (ttp-110) cc_final: 0.3635 (mmp80) REVERT: H 344 GLU cc_start: 0.8112 (mm-30) cc_final: 0.7707 (tp30) REVERT: H 466 MET cc_start: 0.7788 (tpp) cc_final: 0.6519 (ppp) REVERT: H 500 MET cc_start: 0.8256 (tpt) cc_final: 0.7687 (tpp) REVERT: I 217 MET cc_start: 0.6478 (mtt) cc_final: 0.6102 (tpt) REVERT: I 320 MET cc_start: 0.2940 (tmm) cc_final: 0.2133 (ptt) REVERT: I 470 ASP cc_start: 0.8655 (m-30) cc_final: 0.7876 (p0) REVERT: J 111 MET cc_start: 0.1352 (tmm) cc_final: 0.0556 (tpt) REVERT: J 500 MET cc_start: 0.0754 (mmm) cc_final: 0.0308 (mtm) REVERT: K 271 TYR cc_start: 0.7032 (t80) cc_final: 0.6642 (t80) REVERT: K 320 MET cc_start: -0.0926 (ppp) cc_final: -0.1352 (tpt) REVERT: K 581 GLU cc_start: 0.6557 (tm-30) cc_final: 0.6098 (mm-30) REVERT: L 280 MET cc_start: 0.7681 (ttp) cc_final: 0.7118 (ptm) REVERT: L 299 MET cc_start: 0.7131 (tpp) cc_final: 0.5838 (tpp) REVERT: L 500 MET cc_start: 0.8552 (mmm) cc_final: 0.8331 (mmm) REVERT: M 500 MET cc_start: 0.8918 (mmt) cc_final: 0.8609 (mmm) REVERT: M 651 ASN cc_start: 0.9163 (p0) cc_final: 0.8478 (m-40) REVERT: N 37 LEU cc_start: 0.9333 (mm) cc_final: 0.9109 (mt) REVERT: N 217 MET cc_start: 0.6299 (mtp) cc_final: 0.6051 (ttt) REVERT: N 280 MET cc_start: 0.7084 (ptm) cc_final: 0.6882 (ppp) REVERT: N 299 MET cc_start: 0.5007 (tpt) cc_final: 0.4018 (tpp) REVERT: N 736 MET cc_start: 0.4195 (mmm) cc_final: 0.3929 (mpp) REVERT: O 344 GLU cc_start: 0.6324 (mp0) cc_final: 0.5577 (pp20) REVERT: P 80 LYS cc_start: 0.8850 (mtmt) cc_final: 0.8519 (tppt) REVERT: P 280 MET cc_start: 0.2847 (tmm) cc_final: 0.2618 (tmm) REVERT: P 728 MET cc_start: -0.1716 (mpp) cc_final: -0.1998 (mpp) REVERT: P 740 MET cc_start: 0.5390 (mmp) cc_final: 0.5182 (tpp) REVERT: Q 217 MET cc_start: 0.6117 (tpt) cc_final: 0.5905 (tpt) REVERT: Q 320 MET cc_start: -0.0614 (ppp) cc_final: -0.1576 (mtp) REVERT: R 466 MET cc_start: -0.1513 (ttm) cc_final: -0.2123 (ppp) REVERT: R 500 MET cc_start: -0.1233 (ptt) cc_final: -0.1559 (ptp) REVERT: R 678 GLU cc_start: 0.1174 (pm20) cc_final: 0.0840 (pp20) REVERT: S 771 MET cc_start: 0.6306 (ttm) cc_final: 0.5963 (ttm) REVERT: S 1081 LEU cc_start: 0.9596 (mt) cc_final: 0.9346 (mm) REVERT: S 1082 ASP cc_start: 0.8636 (m-30) cc_final: 0.8407 (m-30) REVERT: U 870 ILE cc_start: 0.9247 (mp) cc_final: 0.8906 (pt) REVERT: U 1039 LEU cc_start: 0.8490 (pp) cc_final: 0.7760 (tt) REVERT: U 1055 MET cc_start: 0.9359 (mtm) cc_final: 0.8980 (mtt) REVERT: V 779 ASP cc_start: 0.8311 (t0) cc_final: 0.8094 (p0) REVERT: W 1080 TYR cc_start: 0.9210 (m-80) cc_final: 0.8787 (m-80) REVERT: X 800 MET cc_start: 0.0819 (mmp) cc_final: -0.0200 (ptp) REVERT: X 974 TRP cc_start: 0.2475 (t60) cc_final: 0.2064 (t60) REVERT: Y 942 ASN cc_start: 0.5885 (m110) cc_final: 0.5630 (t0) REVERT: Z 916 HIS cc_start: 0.8654 (m-70) cc_final: 0.8386 (m90) REVERT: Z 1039 LEU cc_start: 0.8628 (mp) cc_final: 0.8426 (tt) outliers start: 1 outliers final: 0 residues processed: 586 average time/residue: 1.2214 time to fit residues: 1286.0631 Evaluate side-chains 492 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 492 time to evaluate : 12.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1655 optimal weight: 8.9990 chunk 1743 optimal weight: 40.0000 chunk 1590 optimal weight: 0.3980 chunk 1695 optimal weight: 30.0000 chunk 1742 optimal weight: 8.9990 chunk 1020 optimal weight: 5.9990 chunk 738 optimal weight: 40.0000 chunk 1331 optimal weight: 3.9990 chunk 520 optimal weight: 20.0000 chunk 1532 optimal weight: 3.9990 chunk 1603 optimal weight: 30.0000 overall best weight: 4.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a1109 HIS a1188 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1072 ASN ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** b1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1174 HIS ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN I 421 HIS ** J 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 335 GLN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 198 GLN L 368 ASN ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 95 HIS ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN ** O 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN ** Q 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 303 GLN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1188 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 861 HIS ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7627 moved from start: 0.6110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 148956 Z= 0.205 Angle : 0.627 9.635 202158 Z= 0.317 Chirality : 0.044 0.234 22018 Planarity : 0.004 0.058 26890 Dihedral : 5.334 49.761 21426 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 15.40 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.93 % Favored : 92.06 % Rotamer: Outliers : 0.11 % Allowed : 0.48 % Favored : 99.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.06), residues: 18976 helix: -0.68 (0.10), residues: 2768 sheet: -1.78 (0.09), residues: 3344 loop : -1.49 (0.05), residues: 12864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP e1120 HIS 0.008 0.001 HIS Y1109 PHE 0.030 0.001 PHE M 97 TYR 0.024 0.001 TYR R 711 ARG 0.006 0.000 ARG E 639 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 576 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 574 time to evaluate : 12.950 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: A 280 MET cc_start: 0.7527 (tmm) cc_final: 0.7132 (tmm) REVERT: a 800 MET cc_start: 0.8044 (mmm) cc_final: 0.7737 (mmm) REVERT: a 947 MET cc_start: 0.6934 (ptt) cc_final: 0.6671 (ptt) REVERT: B 174 MET cc_start: 0.8055 (tpp) cc_final: 0.7785 (tpt) REVERT: B 728 MET cc_start: 0.9187 (tpt) cc_final: 0.8963 (tpt) REVERT: b 872 MET cc_start: 0.7177 (mpp) cc_final: 0.6564 (mpp) REVERT: C 916 HIS cc_start: 0.8763 (m-70) cc_final: 0.8078 (p-80) REVERT: C 1051 MET cc_start: 0.8800 (tmm) cc_final: 0.8587 (tmm) REVERT: c 802 MET cc_start: 0.4490 (mmp) cc_final: 0.4089 (tpt) REVERT: c 861 HIS cc_start: 0.6825 (m-70) cc_final: 0.6329 (t-90) REVERT: c 872 MET cc_start: 0.1977 (mpp) cc_final: 0.1470 (mtt) REVERT: c 1035 ARG cc_start: 0.8400 (tpm170) cc_final: 0.7781 (mmm160) REVERT: D 897 TYR cc_start: 0.7938 (t80) cc_final: 0.7697 (t80) REVERT: d 771 MET cc_start: 0.3872 (mmt) cc_final: 0.3354 (ttm) REVERT: d 872 MET cc_start: 0.5551 (tpp) cc_final: 0.5296 (tpp) REVERT: d 1035 ARG cc_start: 0.8293 (tpm170) cc_final: 0.7720 (mmp80) REVERT: d 1051 MET cc_start: 0.8947 (mpp) cc_final: 0.8359 (tmm) REVERT: E 174 MET cc_start: 0.8516 (tpp) cc_final: 0.8218 (mmm) REVERT: e 800 MET cc_start: -0.2313 (mmp) cc_final: -0.3523 (ttt) REVERT: e 989 GLN cc_start: 0.4585 (mm110) cc_final: 0.3990 (pp30) REVERT: F 84 LEU cc_start: 0.9498 (tp) cc_final: 0.9071 (tt) REVERT: F 466 MET cc_start: 0.9279 (ttm) cc_final: 0.8764 (tmm) REVERT: F 501 ASP cc_start: 0.8933 (m-30) cc_final: 0.8640 (m-30) REVERT: f 802 MET cc_start: -0.5503 (mmt) cc_final: -0.5734 (mmt) REVERT: f 1055 MET cc_start: -0.0658 (mtt) cc_final: -0.1132 (mmt) REVERT: G 280 MET cc_start: 0.7233 (tmm) cc_final: 0.7002 (tmm) REVERT: G 299 MET cc_start: 0.7924 (ptm) cc_final: 0.7565 (ptp) REVERT: G 576 MET cc_start: 0.8562 (mmp) cc_final: 0.8293 (mmp) REVERT: G 728 MET cc_start: 0.9470 (tmm) cc_final: 0.9211 (tmm) REVERT: H 153 ARG cc_start: 0.4772 (ttp-110) cc_final: 0.3714 (mmp80) REVERT: H 344 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7715 (tp30) REVERT: H 466 MET cc_start: 0.7848 (tpp) cc_final: 0.6588 (ppp) REVERT: H 500 MET cc_start: 0.8191 (tpt) cc_final: 0.7692 (tpp) REVERT: I 217 MET cc_start: 0.6505 (mtt) cc_final: 0.6093 (tpp) REVERT: I 320 MET cc_start: 0.2956 (tmm) cc_final: 0.2235 (ptt) REVERT: I 470 ASP cc_start: 0.8649 (m-30) cc_final: 0.7929 (p0) REVERT: J 111 MET cc_start: 0.1408 (tmm) cc_final: 0.0476 (mmm) REVERT: J 500 MET cc_start: 0.0713 (mmm) cc_final: 0.0191 (mtm) REVERT: K 271 TYR cc_start: 0.7001 (t80) cc_final: 0.6755 (t80) REVERT: K 320 MET cc_start: -0.0694 (ppp) cc_final: -0.1010 (tpt) REVERT: K 581 GLU cc_start: 0.6537 (tm-30) cc_final: 0.6087 (mm-30) REVERT: L 280 MET cc_start: 0.7647 (ttp) cc_final: 0.7127 (ptm) REVERT: L 299 MET cc_start: 0.7208 (tpp) cc_final: 0.6017 (tpp) REVERT: L 500 MET cc_start: 0.8559 (mmm) cc_final: 0.8343 (mmm) REVERT: L 728 MET cc_start: 0.8461 (tpp) cc_final: 0.8100 (tmm) REVERT: M 500 MET cc_start: 0.8917 (mmt) cc_final: 0.8612 (mmm) REVERT: M 647 ARG cc_start: 0.8194 (mtm180) cc_final: 0.7939 (mtm180) REVERT: M 651 ASN cc_start: 0.9107 (p0) cc_final: 0.8485 (m-40) REVERT: M 728 MET cc_start: 0.8343 (tmm) cc_final: 0.8128 (tmm) REVERT: N 37 LEU cc_start: 0.9335 (mm) cc_final: 0.8879 (tp) REVERT: N 50 MET cc_start: 0.8280 (mmp) cc_final: 0.8050 (mmp) REVERT: N 280 MET cc_start: 0.7119 (ptm) cc_final: 0.6919 (ppp) REVERT: N 299 MET cc_start: 0.4861 (tpt) cc_final: 0.3786 (tpp) REVERT: N 736 MET cc_start: 0.4046 (mmm) cc_final: 0.3672 (mpp) REVERT: O 344 GLU cc_start: 0.6352 (mp0) cc_final: 0.5613 (pp20) REVERT: P 80 LYS cc_start: 0.8909 (mtmt) cc_final: 0.8575 (tppt) REVERT: P 280 MET cc_start: 0.3336 (tmm) cc_final: 0.3111 (tmm) REVERT: P 728 MET cc_start: -0.1745 (mpp) cc_final: -0.2007 (mpp) REVERT: P 740 MET cc_start: 0.5463 (mmp) cc_final: 0.5255 (tpp) REVERT: Q 217 MET cc_start: 0.5955 (tpt) cc_final: 0.5752 (tpt) REVERT: Q 320 MET cc_start: -0.0597 (ppp) cc_final: -0.1552 (mtt) REVERT: R 466 MET cc_start: -0.1567 (ttm) cc_final: -0.2189 (ppp) REVERT: R 500 MET cc_start: -0.1130 (ptt) cc_final: -0.1474 (ptp) REVERT: R 678 GLU cc_start: 0.1012 (pm20) cc_final: 0.0712 (pp20) REVERT: S 1081 LEU cc_start: 0.9574 (mt) cc_final: 0.9314 (mt) REVERT: S 1082 ASP cc_start: 0.8606 (m-30) cc_final: 0.8356 (m-30) REVERT: U 870 ILE cc_start: 0.9258 (mp) cc_final: 0.8950 (pt) REVERT: U 1039 LEU cc_start: 0.8543 (pp) cc_final: 0.7798 (tt) REVERT: U 1055 MET cc_start: 0.9400 (mtm) cc_final: 0.9112 (mtt) REVERT: U 1082 ASP cc_start: 0.8845 (m-30) cc_final: 0.8552 (m-30) REVERT: V 779 ASP cc_start: 0.8442 (t0) cc_final: 0.8226 (p0) REVERT: W 814 MET cc_start: 0.6385 (pmm) cc_final: 0.6161 (pmm) REVERT: W 1080 TYR cc_start: 0.9162 (m-80) cc_final: 0.8754 (m-80) REVERT: X 800 MET cc_start: 0.0674 (mmp) cc_final: -0.0207 (ptp) REVERT: X 974 TRP cc_start: 0.2617 (t60) cc_final: 0.2177 (t60) REVERT: Y 942 ASN cc_start: 0.5856 (m110) cc_final: 0.5587 (t0) REVERT: Z 916 HIS cc_start: 0.8607 (m-70) cc_final: 0.8343 (m90) outliers start: 2 outliers final: 0 residues processed: 576 average time/residue: 1.2096 time to fit residues: 1261.3120 Evaluate side-chains 495 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 495 time to evaluate : 12.878 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 1689 optimal weight: 9.9990 chunk 1113 optimal weight: 10.0000 chunk 1793 optimal weight: 3.9990 chunk 1094 optimal weight: 9.9990 chunk 850 optimal weight: 8.9990 chunk 1246 optimal weight: 0.0970 chunk 1880 optimal weight: 9.9990 chunk 1731 optimal weight: 0.6980 chunk 1497 optimal weight: 1.9990 chunk 155 optimal weight: 10.0000 chunk 1156 optimal weight: 0.4980 overall best weight: 1.4582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN a1188 GLN ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1109 HIS ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 313 GLN E 526 ASN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 526 ASN G 189 ASN G 421 HIS ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 335 GLN ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 HIS ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 499 GLN M 147 GLN M 189 ASN ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 460 HIS ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 452 HIS O 189 ASN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN ** Q 224 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 573 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S1109 HIS ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S1226 HIS ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1188 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 861 HIS ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1134 ASN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7598 moved from start: 0.6120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.056 148956 Z= 0.151 Angle : 0.605 13.723 202158 Z= 0.301 Chirality : 0.043 0.195 22018 Planarity : 0.004 0.055 26890 Dihedral : 4.984 46.457 21426 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.80 % Favored : 93.19 % Rotamer: Outliers : 0.10 % Allowed : 0.32 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: -1.99 (0.06), residues: 18976 helix: -0.54 (0.10), residues: 2816 sheet: -1.76 (0.09), residues: 3600 loop : -1.40 (0.05), residues: 12560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP e1120 HIS 0.013 0.001 HIS N 452 PHE 0.045 0.001 PHE M 97 TYR 0.020 0.001 TYR E 51 ARG 0.008 0.000 ARG U 768 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37952 Ramachandran restraints generated. 18976 Oldfield, 0 Emsley, 18976 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 595 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 595 time to evaluate : 12.848 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: A 280 MET cc_start: 0.7564 (tmm) cc_final: 0.7191 (tmm) REVERT: a 800 MET cc_start: 0.7963 (mmm) cc_final: 0.7694 (mmm) REVERT: a 947 MET cc_start: 0.6878 (ptt) cc_final: 0.6615 (ptt) REVERT: B 217 MET cc_start: 0.5260 (mmt) cc_final: 0.3656 (ttp) REVERT: b 872 MET cc_start: 0.7162 (mpp) cc_final: 0.6542 (mpp) REVERT: C 916 HIS cc_start: 0.8729 (m-70) cc_final: 0.8078 (p-80) REVERT: C 942 ASN cc_start: 0.8363 (m-40) cc_final: 0.8149 (t0) REVERT: c 802 MET cc_start: 0.4684 (mmp) cc_final: 0.4323 (tpt) REVERT: c 861 HIS cc_start: 0.7018 (m-70) cc_final: 0.6543 (t-90) REVERT: c 872 MET cc_start: 0.1670 (mpp) cc_final: 0.1103 (mtt) REVERT: D 771 MET cc_start: 0.5196 (mpp) cc_final: 0.4805 (mmt) REVERT: D 814 MET cc_start: 0.7235 (ptt) cc_final: 0.7023 (ptt) REVERT: D 897 TYR cc_start: 0.7924 (t80) cc_final: 0.7703 (t80) REVERT: d 771 MET cc_start: 0.3751 (mmt) cc_final: 0.3219 (ttm) REVERT: d 872 MET cc_start: 0.5547 (tpp) cc_final: 0.5329 (tpp) REVERT: d 947 MET cc_start: -0.0146 (ptt) cc_final: -0.0384 (ptp) REVERT: d 1035 ARG cc_start: 0.8311 (tpm170) cc_final: 0.7654 (mmp80) REVERT: d 1051 MET cc_start: 0.8918 (mpp) cc_final: 0.8367 (tmm) REVERT: E 50 MET cc_start: 0.8436 (mmp) cc_final: 0.7673 (mmp) REVERT: E 174 MET cc_start: 0.8454 (tpp) cc_final: 0.8149 (mmm) REVERT: E 299 MET cc_start: 0.7061 (tmm) cc_final: 0.6784 (tmm) REVERT: e 800 MET cc_start: -0.1988 (mmp) cc_final: -0.2529 (mpp) REVERT: e 989 GLN cc_start: 0.4267 (mm110) cc_final: 0.3748 (tm-30) REVERT: F 466 MET cc_start: 0.9248 (ttm) cc_final: 0.8944 (tmm) REVERT: F 501 ASP cc_start: 0.8911 (m-30) cc_final: 0.8578 (m-30) REVERT: f 1055 MET cc_start: -0.0863 (mtt) cc_final: -0.1322 (mmt) REVERT: G 111 MET cc_start: 0.8521 (tmm) cc_final: 0.8184 (tpp) REVERT: G 280 MET cc_start: 0.7178 (tmm) cc_final: 0.6954 (tmm) REVERT: G 299 MET cc_start: 0.7982 (ptm) cc_final: 0.7642 (ptp) REVERT: G 466 MET cc_start: 0.8726 (ttp) cc_final: 0.8101 (tmm) REVERT: G 576 MET cc_start: 0.8443 (mmp) cc_final: 0.8216 (mmp) REVERT: G 728 MET cc_start: 0.9463 (tmm) cc_final: 0.9202 (tmm) REVERT: H 107 GLN cc_start: 0.6849 (pp30) cc_final: 0.6645 (pm20) REVERT: H 153 ARG cc_start: 0.4475 (ttp-110) cc_final: 0.3453 (mmp80) REVERT: H 344 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7773 (tp30) REVERT: H 466 MET cc_start: 0.7840 (tpp) cc_final: 0.6595 (ppp) REVERT: H 500 MET cc_start: 0.8138 (tpt) cc_final: 0.7645 (tpp) REVERT: I 217 MET cc_start: 0.6494 (mtt) cc_final: 0.6121 (tpp) REVERT: I 320 MET cc_start: 0.2563 (tmm) cc_final: 0.2301 (ptt) REVERT: I 470 ASP cc_start: 0.8667 (m-30) cc_final: 0.7919 (p0) REVERT: J 111 MET cc_start: 0.1463 (tmm) cc_final: 0.0581 (tpt) REVERT: J 500 MET cc_start: 0.0741 (mmm) cc_final: -0.0037 (mtt) REVERT: K 271 TYR cc_start: 0.7062 (t80) cc_final: 0.6776 (t80) REVERT: K 320 MET cc_start: -0.0424 (ppp) cc_final: -0.0715 (tpt) REVERT: K 581 GLU cc_start: 0.6532 (tm-30) cc_final: 0.6082 (mm-30) REVERT: L 37 LEU cc_start: 0.9540 (mm) cc_final: 0.9158 (tp) REVERT: L 280 MET cc_start: 0.7613 (ttp) cc_final: 0.7244 (ptt) REVERT: L 299 MET cc_start: 0.7208 (tpp) cc_final: 0.6143 (tpp) REVERT: L 500 MET cc_start: 0.8567 (mmm) cc_final: 0.8283 (mmm) REVERT: L 501 ASP cc_start: 0.8913 (t0) cc_final: 0.8550 (t70) REVERT: L 728 MET cc_start: 0.8435 (tpp) cc_final: 0.8018 (tmm) REVERT: M 180 LEU cc_start: 0.8686 (mt) cc_final: 0.8184 (pp) REVERT: M 280 MET cc_start: 0.7588 (tmm) cc_final: 0.7300 (ppp) REVERT: M 411 GLN cc_start: 0.8382 (mp10) cc_final: 0.8101 (mp10) REVERT: M 500 MET cc_start: 0.8813 (mmt) cc_final: 0.8513 (mmm) REVERT: M 651 ASN cc_start: 0.9082 (p0) cc_final: 0.8467 (m-40) REVERT: N 37 LEU cc_start: 0.9342 (mm) cc_final: 0.8866 (tp) REVERT: N 299 MET cc_start: 0.4664 (tpt) cc_final: 0.3546 (tpp) REVERT: N 320 MET cc_start: 0.7325 (pmm) cc_final: 0.7108 (pmm) REVERT: N 466 MET cc_start: 0.8447 (tpt) cc_final: 0.8193 (mmm) REVERT: N 736 MET cc_start: 0.3883 (mmm) cc_final: 0.3221 (mpp) REVERT: O 344 GLU cc_start: 0.6541 (mp0) cc_final: 0.5867 (pp20) REVERT: O 728 MET cc_start: -0.0941 (tmm) cc_final: -0.1145 (tpt) REVERT: P 80 LYS cc_start: 0.8876 (mtmt) cc_final: 0.8513 (tppt) REVERT: P 728 MET cc_start: -0.1837 (mpp) cc_final: -0.2124 (mpp) REVERT: P 740 MET cc_start: 0.5201 (mmp) cc_final: 0.4987 (tpp) REVERT: Q 217 MET cc_start: 0.5946 (tpt) cc_final: 0.5738 (tpt) REVERT: Q 299 MET cc_start: 0.2694 (mtm) cc_final: 0.2245 (mpp) REVERT: Q 320 MET cc_start: -0.0313 (ppp) cc_final: -0.1302 (mtt) REVERT: R 466 MET cc_start: -0.1575 (ttm) cc_final: -0.2194 (ppp) REVERT: R 500 MET cc_start: -0.1116 (ptt) cc_final: -0.1496 (ptp) REVERT: R 678 GLU cc_start: 0.1059 (pm20) cc_final: 0.0754 (pp20) REVERT: S 771 MET cc_start: 0.6316 (ttm) cc_final: 0.5957 (ttm) REVERT: S 1055 MET cc_start: 0.8533 (mpp) cc_final: 0.8322 (mpp) REVERT: S 1081 LEU cc_start: 0.9553 (mt) cc_final: 0.9326 (mt) REVERT: S 1082 ASP cc_start: 0.8693 (m-30) cc_final: 0.8442 (m-30) REVERT: U 870 ILE cc_start: 0.9139 (mp) cc_final: 0.8796 (pt) REVERT: U 1039 LEU cc_start: 0.8554 (pp) cc_final: 0.7861 (tt) REVERT: U 1055 MET cc_start: 0.9379 (mtm) cc_final: 0.9139 (mtt) REVERT: U 1082 ASP cc_start: 0.8859 (m-30) cc_final: 0.8560 (m-30) REVERT: V 779 ASP cc_start: 0.8432 (t0) cc_final: 0.8225 (p0) REVERT: W 947 MET cc_start: 0.6696 (pmm) cc_final: 0.6269 (mpp) REVERT: W 1080 TYR cc_start: 0.9059 (m-80) cc_final: 0.8679 (m-80) REVERT: X 800 MET cc_start: 0.0755 (mmp) cc_final: -0.0245 (ptp) REVERT: X 974 TRP cc_start: 0.2508 (t60) cc_final: 0.2043 (t60) REVERT: Y 942 ASN cc_start: 0.5827 (m110) cc_final: 0.5547 (t0) REVERT: Y 1055 MET cc_start: 0.4449 (pmm) cc_final: 0.4149 (mmm) REVERT: Z 916 HIS cc_start: 0.8580 (m-70) cc_final: 0.8294 (m90) outliers start: 0 outliers final: 0 residues processed: 595 average time/residue: 1.2015 time to fit residues: 1294.3838 Evaluate side-chains 514 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 514 time to evaluate : 12.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1888 random chunks: chunk 918 optimal weight: 50.0000 chunk 1189 optimal weight: 20.0000 chunk 1595 optimal weight: 0.8980 chunk 458 optimal weight: 5.9990 chunk 1381 optimal weight: 40.0000 chunk 221 optimal weight: 1.9990 chunk 416 optimal weight: 9.9990 chunk 1500 optimal weight: 50.0000 chunk 627 optimal weight: 0.4980 chunk 1540 optimal weight: 0.8980 chunk 189 optimal weight: 20.0000 overall best weight: 2.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN a1188 GLN B 189 ASN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1188 GLN ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 313 GLN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1159 HIS G 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 322 GLN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN ** O 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1188 GLN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4216 r_free = 0.4216 target = 0.091713 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.071941 restraints weight = 2068162.507| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.068254 restraints weight = 1741651.628| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.068305 restraints weight = 2437869.986| |-----------------------------------------------------------------------------| r_work (final): 0.3471 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3472 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3472 r_free = 0.3472 target_work(ls_wunit_k1) = 0.052 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3472 r_free = 0.3472 target_work(ls_wunit_k1) = 0.052 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 66 | |-----------------------------------------------------------------------------| r_final: 0.3472 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7355 moved from start: 0.6192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 148956 Z= 0.152 Angle : 0.594 12.442 202158 Z= 0.295 Chirality : 0.043 0.228 22018 Planarity : 0.004 0.054 26890 Dihedral : 4.883 51.175 21426 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 12.87 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.95 % Favored : 93.04 % Rotamer: Outliers : 0.10 % Allowed : 0.35 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % 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: -1.91 (0.06), residues: 18976 helix: -0.49 (0.10), residues: 2816 sheet: -1.70 (0.09), residues: 3616 loop : -1.35 (0.06), residues: 12544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP e1120 HIS 0.008 0.001 HIS Y1109 PHE 0.048 0.001 PHE M 97 TYR 0.020 0.001 TYR E 51 ARG 0.007 0.000 ARG U 768 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 30433.21 seconds wall clock time: 537 minutes 6.60 seconds (32226.60 seconds total)