Starting phenix.real_space_refine on Sun Mar 24 15:57:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.39 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wpr_32689/03_2024/7wpr_32689_neut.pdb" } resolution = 4.39 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= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 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 ARG 302": "NH1" <-> "NH2" 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 "N PHE 423": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 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: 0.30s 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: 75.91, per 1000 atoms: 0.52 Number of scatterers: 145764 At special positions: 0 Unit cell: (261.3, 303.02, 342.545, 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=2.03 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=2.02 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=2.04 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=2.03 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=2.03 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=2.04 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=2.04 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=2.03 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=2.03 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=2.03 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=2.02 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=2.03 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=2.03 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=2.03 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=2.03 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=2.02 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=2.02 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=2.03 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=2.04 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=2.02 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=2.02 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=2.03 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=2.04 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=2.04 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=2.02 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=2.03 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=2.03 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=2.04 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=2.03 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=2.04 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=2.02 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=2.03 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=2.02 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=2.02 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=2.02 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=2.03 Simple disulfide: pdb=" SG CYS S 792 " - pdb=" SG CYS S 827 " distance=2.02 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=2.03 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=2.02 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=2.03 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=2.03 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=2.03 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=2.02 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=2.03 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=2.02 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=2.02 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=2.04 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=2.04 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=2.02 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=2.03 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=2.03 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=2.03 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=2.04 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=2.03 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: 45.88 Conformation dependent library (CDL) restraints added in 27.2 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: 12.75 Creating SS restraints... Processing helix chain 'A' and resid 114 through 118 removed outlier: 3.770A 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: 4.688A 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: 4.549A 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: 3.711A 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: 3.599A 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: 3.846A 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: 5.295A 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: 3.886A 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: 4.090A 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: 4.691A 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: 3.757A 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: 3.708A 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: 4.527A 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: 3.942A 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: 3.702A 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: 7.402A 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: 3.927A 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: 3.846A 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: 7.403A 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: 3.677A pdb=" N LYS C1073 " --> pdb=" O GLN C1069 " (cutoff:3.500A) removed outlier: 3.926A 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: 5.295A 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: 3.769A 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: 7.401A 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: 3.760A 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: 7.403A 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: 3.769A 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: 4.692A 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: 3.646A 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: 3.665A 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: 3.708A pdb=" N ASP E 534 " --> pdb=" O GLN E 531 " (cutoff:3.500A) removed outlier: 4.548A 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: 3.713A 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: 4.528A 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: 3.707A pdb=" N GLU E 582 " --> pdb=" O ARG E 578 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS E 584 " --> pdb=" O SER E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 584 through 589 removed outlier: 4.246A 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: 3.597A 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: 3.767A 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: 7.403A 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: 5.296A pdb=" N THR e1103 " --> pdb=" O CYS e1099 " (cutoff:3.500A) removed outlier: 3.758A 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: 3.771A 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: 3.605A 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: 4.086A 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: 4.692A 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: 3.758A 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: 3.708A pdb=" N ASP F 534 " --> pdb=" O GLN F 531 " (cutoff:3.500A) removed outlier: 4.547A 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: 3.555A 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: 3.598A pdb=" N HIS F 596 " --> pdb=" O GLU F 593 " (cutoff:3.500A) Processing helix chain 'F' and resid 601 through 613 removed outlier: 3.703A pdb=" N CYS F 613 " --> pdb=" O ARG F 609 " (cutoff:3.500A) Processing helix chain 'F' and resid 617 through 635 removed outlier: 3.677A 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: 3.846A 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: 7.003A pdb=" N VAL f1067 " --> pdb=" O THR f1064 " (cutoff:3.500A) Processing helix chain 'f' and resid 1068 through 1075 removed outlier: 3.678A pdb=" N LYS f1073 " --> pdb=" O GLN f1069 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU f1074 " --> pdb=" O ASP f1070 " (cutoff:3.500A) Processing helix chain 'f' and resid 1077 through 1091 removed outlier: 3.526A 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: 3.887A pdb=" N ASN G 211 " --> pdb=" O SER G 208 " (cutoff:3.500A) removed outlier: 3.605A 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: 4.136A 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: 3.646A pdb=" N TYR G 271 " --> pdb=" O ALA G 267 " (cutoff:3.500A) removed outlier: 3.640A 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: 4.093A 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: 4.526A pdb=" N PHE G 579 " --> pdb=" O ARG G 575 " (cutoff:3.500A) removed outlier: 3.553A 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: 4.247A pdb=" N THR G 588 " --> pdb=" O CYS G 584 " (cutoff:3.500A) Processing helix chain 'G' and resid 590 through 596 removed outlier: 5.145A 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: 3.676A 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: 3.630A 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: 3.887A pdb=" N ASN H 211 " --> pdb=" O SER H 208 " (cutoff:3.500A) removed outlier: 3.606A 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: 4.193A 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: 4.687A pdb=" N PHE H 246 " --> pdb=" O ASP H 242 " (cutoff:3.500A) removed outlier: 3.597A 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: 3.641A 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: 3.664A pdb=" N SER H 289 " --> pdb=" O TRP H 285 " (cutoff:3.500A) removed outlier: 4.092A 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: 3.712A 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: 4.528A pdb=" N PHE H 579 " --> pdb=" O ARG H 575 " (cutoff:3.500A) removed outlier: 3.554A 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: 4.245A 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: 3.702A 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: 3.642A pdb=" N ARG I 273 " --> pdb=" O LEU I 269 " (cutoff:3.500A) removed outlier: 3.757A 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: 3.707A 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: 3.598A 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: 3.770A 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: 3.886A 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: 4.090A pdb=" N GLN J 218 " --> pdb=" O GLY J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 231 removed outlier: 4.195A 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: 4.093A 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: 4.546A 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: 4.527A pdb=" N PHE J 579 " --> pdb=" O ARG J 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU J 581 " --> pdb=" O THR J 577 " (cutoff:3.500A) removed outlier: 3.707A 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: 3.703A 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: 3.673A pdb=" N ALA J 627 " --> pdb=" O CYS J 623 " (cutoff:3.500A) Processing helix chain 'J' and resid 669 through 674 removed outlier: 3.630A 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: 4.688A 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: 4.136A 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: 3.757A pdb=" N GLU K 278 " --> pdb=" O THR K 274 " (cutoff:3.500A) Processing helix chain 'K' and resid 285 through 290 removed outlier: 3.665A 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: 3.708A 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: 4.526A 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: 3.942A 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: 5.146A pdb=" N ALA K 594 " --> pdb=" O THR K 591 " (cutoff:3.500A) removed outlier: 3.597A 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: 3.886A 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: 4.194A 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: 3.640A 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: 3.666A 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: 4.546A 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: 3.711A 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: 3.706A pdb=" N GLU L 582 " --> pdb=" O ARG L 578 " (cutoff:3.500A) removed outlier: 3.945A 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: 3.700A 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: 3.630A pdb=" N SER L 673 " --> pdb=" O CYS L 669 " (cutoff:3.500A) Processing helix chain 'M' and resid 114 through 118 removed outlier: 3.773A 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: 4.689A 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: 3.644A 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: 3.711A 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: 3.598A 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: 4.087A 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: 4.692A pdb=" N LEU N 228 " --> pdb=" O GLN N 224 " (cutoff:3.500A) removed outlier: 4.827A 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: 3.708A 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: 3.712A 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: 3.554A 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: 3.702A 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: 3.771A 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: 3.644A pdb=" N TYR O 271 " --> pdb=" O ALA O 267 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG O 273 " --> pdb=" O LEU O 269 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU O 278 " --> pdb=" O THR O 274 " (cutoff:3.500A) Processing helix chain 'O' and resid 285 through 290 removed outlier: 3.663A 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: 4.547A 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: 3.712A 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: 4.527A pdb=" N PHE O 579 " --> pdb=" O ARG O 575 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU O 581 " --> pdb=" O THR O 577 " (cutoff:3.500A) removed outlier: 3.706A 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: 4.245A pdb=" N THR O 588 " --> pdb=" O CYS O 584 " (cutoff:3.500A) Processing helix chain 'O' and resid 590 through 596 removed outlier: 5.146A 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: 3.675A pdb=" N CYS O 621 " --> pdb=" O ASP O 617 " (cutoff:3.500A) removed outlier: 3.671A 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: 3.606A 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: 4.194A 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: 3.597A 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: 3.642A 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: 3.664A 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: 4.549A 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: 3.709A pdb=" N GLU P 582 " --> pdb=" O ARG P 578 " (cutoff:3.500A) removed outlier: 3.944A 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: 5.147A 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: 3.676A 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: 4.087A 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: 4.135A 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: 3.758A 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: 4.547A 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: 3.556A 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: 3.677A 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: 3.629A pdb=" N SER Q 673 " --> pdb=" O CYS Q 669 " (cutoff:3.500A) Processing helix chain 'R' and resid 114 through 118 removed outlier: 3.771A 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: 4.829A 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: 4.687A pdb=" N PHE R 246 " --> pdb=" O ASP R 242 " (cutoff:3.500A) removed outlier: 3.597A 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: 3.640A 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: 3.664A pdb=" N SER R 289 " --> pdb=" O TRP R 285 " (cutoff:3.500A) removed outlier: 4.092A 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: 3.708A pdb=" N ASP R 534 " --> pdb=" O GLN R 531 " (cutoff:3.500A) removed outlier: 4.548A 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: 4.528A pdb=" N PHE R 579 " --> pdb=" O ARG R 575 " (cutoff:3.500A) removed outlier: 3.556A 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: 3.945A 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: 3.599A 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: 3.676A 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: 7.000A pdb=" N VAL S1067 " --> pdb=" O THR S1064 " (cutoff:3.500A) Processing helix chain 'S' and resid 1068 through 1075 removed outlier: 3.676A pdb=" N LYS S1073 " --> pdb=" O GLN S1069 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU S1074 " --> pdb=" O ASP S1070 " (cutoff:3.500A) Processing helix chain 'S' and resid 1077 through 1091 removed outlier: 3.526A 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: 7.002A 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: 3.525A pdb=" N VAL T1083 " --> pdb=" O PRO T1079 " (cutoff:3.500A) Processing helix chain 'T' and resid 1097 through 1114 removed outlier: 5.296A pdb=" N THR T1103 " --> pdb=" O CYS T1099 " (cutoff:3.500A) removed outlier: 3.759A 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: 3.769A pdb=" N HIS U 952 " --> pdb=" O ASP U 949 " (cutoff:3.500A) Processing helix chain 'U' and resid 1017 through 1024 removed outlier: 3.846A 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: 3.768A 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: 7.001A pdb=" N VAL V1067 " --> pdb=" O THR V1064 " (cutoff:3.500A) Processing helix chain 'V' and resid 1068 through 1075 removed outlier: 3.678A 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: 7.402A 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: 3.925A 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: 3.925A 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: 5.294A 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: 7.402A pdb=" N ASP Y1066 " --> pdb=" O LEU Y1063 " (cutoff:3.500A) removed outlier: 7.001A 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: 3.926A 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: 5.294A 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: 7.403A 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: 3.526A 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: 3.627A 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: 3.535A 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: 6.008A 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: 6.397A 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: 3.510A 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: 5.879A 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) removed outlier: 3.729A pdb=" N LEU A 448 " --> pdb=" O SER A 454 " (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: 3.791A 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: 3.942A 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: 3.680A pdb=" N ILE a 934 " --> pdb=" O ILE a 927 " (cutoff:3.500A) removed outlier: 5.954A 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: 3.811A 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: 3.626A 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: 6.773A pdb=" N ILE B 72 " --> pdb=" O LEU B 61 " (cutoff:3.500A) removed outlier: 3.534A 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: 3.508A 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: 5.881A 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: 5.953A 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: 6.302A 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: 7.690A pdb=" N ILE C 907 " --> pdb=" O LEU C 893 " (cutoff:3.500A) removed outlier: 3.716A 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: 5.955A pdb=" N GLU C 933 " --> pdb=" O LYS C 944 " (cutoff:3.500A) removed outlier: 3.533A 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: 3.812A 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: 3.508A 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: 3.680A 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: 3.812A 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: 7.692A 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=AJ4, first strand: chain 'd' and resid 925 through 927 removed outlier: 3.678A 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: 3.628A 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: 6.008A pdb=" N TYR E 301 " --> pdb=" O SER E 330 " (cutoff:3.500A) removed outlier: 6.520A 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: 6.396A 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: 3.543A 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: 3.944A 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: 4.854A 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: 3.678A 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: 3.810A 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: 3.627A 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: 6.773A 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: 6.010A 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: 6.398A 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: 3.790A pdb=" N CYS G 661 " --> pdb=" O LEU G 684 " (cutoff:3.500A) removed outlier: 5.624A 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: 6.521A pdb=" N SER H 330 " --> pdb=" O TYR H 301 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N GLN H 303 " --> pdb=" O GLY H 328 " (cutoff:3.500A) removed outlier: 6.397A 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: 3.655A 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: 3.542A 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: 3.792A 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: 6.774A 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: 6.011A 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: 6.398A 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: 3.655A 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: 6.521A 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: 5.879A 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: 3.543A 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: 3.791A 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: 5.879A 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: 3.543A 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: 6.775A pdb=" N ILE L 72 " --> pdb=" O LEU L 61 " (cutoff:3.500A) removed outlier: 3.537A 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: 6.009A 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: 6.398A 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: 4.854A 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: 5.625A 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: 6.520A pdb=" N SER M 330 " --> pdb=" O TYR M 301 " (cutoff:3.500A) removed outlier: 4.400A 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: 3.658A pdb=" N SER M 443 " --> pdb=" O GLU M 428 " (cutoff:3.500A) removed outlier: 5.878A 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: 3.542A 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: 3.943A 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: 3.628A 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: 6.008A 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: 3.656A 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: 4.853A 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: 3.628A 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: 5.878A 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: 3.792A pdb=" N CYS O 661 " --> pdb=" O LEU O 684 " (cutoff:3.500A) removed outlier: 5.624A 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: 3.944A 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: 6.522A 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: 3.508A 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: 3.545A 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: 6.399A 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: 3.657A 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: 4.853A 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: 3.542A 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: 6.775A pdb=" N ILE R 72 " --> pdb=" O LEU R 61 " (cutoff:3.500A) removed outlier: 3.536A 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: 6.520A 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: 3.508A 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: 3.677A pdb=" N ILE S 934 " --> pdb=" O ILE S 927 " (cutoff:3.500A) removed outlier: 5.953A 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: 3.506A 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: 7.691A pdb=" N ILE T 907 " --> pdb=" O LEU T 893 " (cutoff:3.500A) removed outlier: 3.715A 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: 3.506A 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: 7.692A 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: 3.532A 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: 3.505A 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: 3.716A 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: 5.955A 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: 3.505A 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: 3.716A 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: 3.678A 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: 5.955A pdb=" N GLU X 933 " --> pdb=" O LYS X 944 " (cutoff:3.500A) removed outlier: 3.533A 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: 3.812A 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: 3.716A 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: 3.680A 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: 3.814A 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 3581 hydrogen bonds defined for protein. 8471 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: 115.07 Time building geometry restraints manager: 51.08 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: 49308 1.34 - 1.46: 34281 1.46 - 1.59: 62807 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 1.493 -0.038 1.06e-02 8.90e+03 1.26e+01 bond pdb=" N ASP S 853 " pdb=" CA ASP S 853 " ideal model delta sigma weight residual 1.460 1.489 -0.028 8.20e-03 1.49e+04 1.20e+01 bond pdb=" N VAL C 850 " pdb=" CA VAL C 850 " ideal model delta sigma weight residual 1.458 1.495 -0.037 1.14e-02 7.69e+03 1.07e+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 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 1.00e+01 ... (remaining 148951 not shown) Histogram of bond angle deviations from ideal: 96.47 - 104.03: 2401 104.03 - 111.59: 62596 111.59 - 119.16: 58447 119.16 - 126.72: 76582 126.72 - 134.28: 2132 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 112.12 108.20 3.92 8.40e-01 1.42e+00 2.18e+01 angle pdb=" CG ARG M 416 " pdb=" CD ARG M 416 " pdb=" NE ARG M 416 " ideal model delta sigma weight residual 112.00 119.98 -7.98 2.20e+00 2.07e-01 1.32e+01 angle pdb=" CG ARG L 416 " pdb=" CD ARG L 416 " pdb=" NE ARG L 416 " ideal model delta sigma weight residual 112.00 119.97 -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 112.00 119.97 -7.97 2.20e+00 2.07e-01 1.31e+01 angle pdb=" CG ARG A 416 " pdb=" CD ARG A 416 " pdb=" NE ARG A 416 " ideal model delta sigma weight residual 112.00 119.95 -7.95 2.20e+00 2.07e-01 1.31e+01 ... (remaining 202153 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.07: 87015 18.07 - 36.13: 4468 36.13 - 54.20: 1065 54.20 - 72.26: 243 72.26 - 90.33: 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 -176.33 90.33 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 -176.32 90.32 1 1.00e+01 1.00e-02 9.65e+01 dihedral pdb=" CB CYS G 312 " pdb=" SG CYS G 312 " pdb=" SG CYS G 348 " pdb=" CB CYS G 348 " ideal model delta sinusoidal sigma weight residual -86.00 -176.29 90.29 1 1.00e+01 1.00e-02 9.65e+01 ... (remaining 92860 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.310: 22006 0.310 - 0.619: 10 0.619 - 0.929: 1 0.929 - 1.239: 0 1.239 - 1.548: 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 5.99e+01 chirality pdb=" C1 NAG A 801 " pdb=" ND2 ASN A 99 " pdb=" C2 NAG A 801 " pdb=" O5 NAG A 801 " both_signs ideal model delta sigma weight residual False -2.40 -3.06 0.66 2.00e-01 2.50e+01 1.10e+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 7.35e+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 2.96e-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 " -0.185 2.00e-02 2.50e+03 pdb=" N2 NAG E 801 " 0.482 2.00e-02 2.50e+03 pdb=" O7 NAG E 801 " -0.054 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: 1.86 - 2.47: 1002 2.47 - 3.08: 109496 3.08 - 3.69: 222649 3.69 - 4.29: 314133 4.29 - 4.90: 514907 Nonbonded interactions: 1162187 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 Z1009 " pdb=" OD1 ASN Z1011 " model vdw 2.026 2.440 nonbonded pdb=" OG SER c1009 " pdb=" OD1 ASN c1011 " 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 C1009 " pdb=" OD1 ASN C1011 " model vdw 2.027 2.440 ... (remaining 1162182 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: 0.790 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.120 Extract box with map and model: 9.790 Check model and map are aligned: 1.550 Set scattering table: 1.010 Process input model: 391.950 Find NCS groups from input model: 10.410 Set up NCS constraints: 1.080 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: 0.040 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 419.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7670 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 0.107 148956 Z= 0.485 Angle : 0.953 9.247 202158 Z= 0.516 Chirality : 0.052 1.548 22018 Planarity : 0.006 0.296 26890 Dihedral : 10.375 85.725 55010 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.16 % Allowed : 9.64 % Favored : 90.21 % Rotamer: Outliers : 0.17 % Allowed : 2.61 % Favored : 97.22 % 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 E 187 TYR 0.021 0.002 TYR F 185 ARG 0.008 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 768 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 757 time to evaluate : 11.810 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: A 466 MET cc_start: 0.9301 (ttm) cc_final: 0.8932 (tpp) REVERT: A 501 ASP cc_start: 0.9111 (t0) cc_final: 0.8909 (m-30) REVERT: A 576 MET cc_start: 0.9590 (mmm) cc_final: 0.9385 (mmm) REVERT: a 872 MET cc_start: 0.7545 (mpt) cc_final: 0.6559 (mmm) REVERT: a 1039 LEU cc_start: 0.8520 (mp) cc_final: 0.7631 (pp) REVERT: a 1051 MET cc_start: 0.8344 (tmm) cc_final: 0.7920 (tmm) REVERT: B 84 LEU cc_start: 0.9649 (tt) cc_final: 0.9388 (mt) REVERT: B 280 MET cc_start: 0.6881 (tmt) cc_final: 0.6605 (ttt) REVERT: B 576 MET cc_start: 0.9320 (mmm) cc_final: 0.8706 (mmm) REVERT: B 740 MET cc_start: 0.9214 (mmm) cc_final: 0.8985 (mmm) REVERT: b 1051 MET cc_start: 0.9077 (tmm) cc_final: 0.8793 (tmm) REVERT: D 771 MET cc_start: 0.7981 (pmt) cc_final: 0.7154 (pmm) REVERT: D 800 MET cc_start: 0.8952 (mpm) cc_final: 0.8569 (mmp) REVERT: D 1080 TYR cc_start: 0.8869 (m-80) cc_final: 0.8519 (m-80) REVERT: d 802 MET cc_start: 0.1619 (mpm) cc_final: 0.1294 (mmt) REVERT: d 860 ASP cc_start: 0.8280 (t0) cc_final: 0.8003 (m-30) REVERT: E 129 LEU cc_start: 0.9323 (tt) cc_final: 0.8753 (tp) REVERT: E 280 MET cc_start: 0.7593 (tmt) cc_final: 0.7381 (ptm) REVERT: E 466 MET cc_start: 0.9559 (ttm) cc_final: 0.9048 (tpp) REVERT: E 500 MET cc_start: 0.7996 (mmm) cc_final: 0.7490 (mmm) REVERT: e 872 MET cc_start: 0.6475 (mpt) cc_final: 0.4465 (mmt) REVERT: F 280 MET cc_start: 0.8380 (tmt) cc_final: 0.7957 (tmm) REVERT: F 299 MET cc_start: 0.8879 (mtm) cc_final: 0.7460 (ptm) REVERT: F 320 MET cc_start: 0.8680 (ppp) cc_final: 0.7884 (pmm) REVERT: F 414 LEU cc_start: 0.9628 (tp) cc_final: 0.9398 (mt) REVERT: F 466 MET cc_start: 0.9549 (ttm) cc_final: 0.9082 (tpp) REVERT: f 1035 ARG cc_start: 0.8914 (tpm170) cc_final: 0.8575 (ptt-90) REVERT: f 1055 MET cc_start: -0.2248 (mtt) cc_final: -0.2776 (tpp) REVERT: G 50 MET cc_start: 0.8960 (mpt) cc_final: 0.8702 (mmp) REVERT: G 174 MET cc_start: 0.9041 (mmt) cc_final: 0.8821 (mmm) REVERT: G 299 MET cc_start: 0.9331 (mtm) cc_final: 0.8961 (ptm) REVERT: G 320 MET cc_start: 0.8657 (ppp) cc_final: 0.8360 (pmm) REVERT: H 111 MET cc_start: 0.9056 (ttp) cc_final: 0.8852 (tpt) REVERT: H 299 MET cc_start: 0.7095 (mtm) cc_final: 0.6231 (ptp) REVERT: H 346 THR cc_start: 0.8814 (m) cc_final: 0.8371 (m) REVERT: H 576 MET cc_start: 0.7217 (mmm) cc_final: 0.6426 (tpp) REVERT: I 280 MET cc_start: 0.8326 (tmt) cc_final: 0.8074 (tmm) REVERT: I 320 MET cc_start: 0.8463 (ppp) cc_final: 0.8146 (pmm) REVERT: I 381 ASN cc_start: 0.7037 (p0) cc_final: 0.6828 (m-40) REVERT: I 466 MET cc_start: 0.9390 (ttm) cc_final: 0.9066 (tpp) REVERT: I 736 MET cc_start: 0.9324 (tpt) cc_final: 0.9042 (tpp) REVERT: J 78 ASN cc_start: 0.8426 (p0) cc_final: 0.8035 (m-40) REVERT: J 226 GLN cc_start: 0.8354 (tp40) cc_final: 0.8087 (mm110) REVERT: J 236 ARG cc_start: 0.8020 (pmm-80) cc_final: 0.7762 (ptt90) REVERT: K 152 ASP cc_start: 0.7743 (p0) cc_final: 0.7215 (m-30) REVERT: K 299 MET cc_start: 0.3995 (mtm) cc_final: 0.3380 (mtt) REVERT: K 700 ASP cc_start: 0.9024 (t0) cc_final: 0.8644 (p0) REVERT: L 280 MET cc_start: 0.7453 (tmt) cc_final: 0.7190 (ttt) REVERT: L 466 MET cc_start: 0.9353 (ttm) cc_final: 0.8715 (ppp) REVERT: L 500 MET cc_start: 0.6815 (mmm) cc_final: 0.5849 (mmm) REVERT: L 695 MET cc_start: 0.8875 (tpt) cc_final: 0.8158 (tpp) REVERT: L 736 MET cc_start: 0.8718 (tpt) cc_final: 0.8422 (tpp) REVERT: M 466 MET cc_start: 0.9159 (ttm) cc_final: 0.8931 (tpp) REVERT: M 576 MET cc_start: 0.9794 (mmm) cc_final: 0.9504 (mmm) REVERT: N 217 MET cc_start: 0.8088 (mtp) cc_final: 0.7809 (ttp) REVERT: N 280 MET cc_start: 0.8325 (tmt) cc_final: 0.7937 (tmm) REVERT: N 466 MET cc_start: 0.9353 (ttm) cc_final: 0.8888 (tpp) REVERT: O 500 MET cc_start: -0.0291 (mmm) cc_final: -0.0702 (ttp) REVERT: O 576 MET cc_start: 0.0631 (mmm) cc_final: -0.0504 (tpp) REVERT: O 736 MET cc_start: -0.2796 (tpt) cc_final: -0.3502 (pmm) REVERT: P 80 LYS cc_start: 0.9684 (mtmt) cc_final: 0.9462 (tppt) REVERT: P 111 MET cc_start: 0.9024 (ttp) cc_final: 0.8361 (tpt) REVERT: P 299 MET cc_start: 0.8441 (mtm) cc_final: 0.8224 (mpp) REVERT: Q 111 MET cc_start: -0.0102 (ttp) cc_final: -0.0744 (tpt) REVERT: Q 222 TRP cc_start: 0.9142 (t60) cc_final: 0.8785 (m-90) REVERT: Q 299 MET cc_start: 0.5890 (mtm) cc_final: 0.5198 (ptm) REVERT: Q 318 ASN cc_start: 0.9051 (p0) cc_final: 0.8719 (m-40) REVERT: Q 320 MET cc_start: -0.2772 (ppp) cc_final: -0.3856 (mtt) REVERT: R 50 MET cc_start: 0.8568 (mpt) cc_final: 0.7637 (tmm) REVERT: R 238 HIS cc_start: 0.5465 (m90) cc_final: 0.5256 (m-70) REVERT: R 320 MET cc_start: -0.1819 (ppp) cc_final: -0.3592 (tpt) REVERT: R 579 PHE cc_start: 0.7243 (t80) cc_final: 0.6546 (t80) REVERT: R 582 GLU cc_start: 0.1680 (mp0) cc_final: 0.1216 (pm20) REVERT: S 1055 MET cc_start: 0.8673 (mtt) cc_final: 0.8267 (mmm) REVERT: T 872 MET cc_start: 0.7014 (mpt) cc_final: 0.6776 (mmm) REVERT: T 944 LYS cc_start: 0.9239 (mmmt) cc_final: 0.8953 (tmtt) REVERT: V 872 MET cc_start: 0.6372 (mpt) cc_final: 0.6154 (mmt) REVERT: W 1039 LEU cc_start: 0.9055 (mp) cc_final: 0.7969 (pp) REVERT: X 872 MET cc_start: 0.3757 (mpt) cc_final: 0.3006 (mmm) REVERT: Y 947 MET cc_start: 0.5233 (ptt) cc_final: 0.4993 (mtt) REVERT: Z 1039 LEU cc_start: 0.8553 (mp) cc_final: 0.8262 (tp) REVERT: Z 1051 MET cc_start: 0.9313 (tmm) cc_final: 0.8972 (tmm) REVERT: Z 1082 ASP cc_start: 0.8810 (m-30) cc_final: 0.8348 (m-30) outliers start: 11 outliers final: 3 residues processed: 768 average time/residue: 1.3516 time to fit residues: 1800.4979 Evaluate side-chains 478 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 475 time to evaluate : 11.162 ------------------------------------------------------------------------------- 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: 20.0000 chunk 794 optimal weight: 8.9990 chunk 488 optimal weight: 8.9990 chunk 965 optimal weight: 40.0000 chunk 764 optimal weight: 20.0000 chunk 1479 optimal weight: 20.0000 chunk 572 optimal weight: 4.9990 chunk 899 optimal weight: 6.9990 chunk 1101 optimal weight: 0.0040 chunk 1714 optimal weight: 9.9990 overall best weight: 5.4000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 95 HIS A 189 ASN ** A 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 852 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1069 GLN a1174 HIS ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 303 GLN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 556 HIS B 726 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1069 GLN ** b1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1053 GLN A C1069 GLN C1174 HIS ** 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** D1069 GLN ** D1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 857 ASN ** 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 226 GLN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 460 HIS E 556 HIS E 563 GLN ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN F 303 GLN ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 469 GLN F 556 HIS ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN G 226 GLN G 421 HIS G 556 HIS G 563 GLN G 726 HIS H 78 ASN H 95 HIS H 189 ASN H 421 HIS H 469 GLN H 556 HIS I 189 ASN I 421 HIS J 99 ASN J 189 ASN J 303 GLN J 421 HIS J 499 GLN J 556 HIS J 706 GLN K 189 ASN K 499 GLN ** L 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 226 GLN ** L 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 421 HIS ** L 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 556 HIS L 563 GLN ** L 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 421 HIS M 556 HIS ** M 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN N 421 HIS N 556 HIS O 189 ASN O 226 GLN O 469 GLN O 499 GLN O 556 HIS P 189 ASN P 226 GLN P 421 HIS P 469 GLN P 556 HIS Q 99 ASN Q 189 ASN Q 421 HIS R 99 ASN R 189 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** ** 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** U1053 GLN A U1069 GLN ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U1138 ASN U1174 HIS V 852 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1176 HIS ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1226 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1069 GLN Z1138 ASN Z1174 HIS ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.2471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 148956 Z= 0.288 Angle : 0.723 13.524 202158 Z= 0.377 Chirality : 0.046 0.404 22018 Planarity : 0.005 0.083 26890 Dihedral : 6.280 78.701 21426 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 14.79 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.43 % Favored : 92.56 % Rotamer: Outliers : 0.10 % Allowed : 1.66 % Favored : 98.24 % 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: -3.41 (0.06), residues: 18976 helix: -1.95 (0.09), residues: 2736 sheet: -2.85 (0.07), residues: 3840 loop : -2.23 (0.05), residues: 12400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP T 974 HIS 0.025 0.002 HIS E 460 PHE 0.033 0.002 PHE M 97 TYR 0.026 0.002 TYR S 988 ARG 0.020 0.001 ARG E 639 *********************** 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 492 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 492 time to evaluate : 12.411 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: A 174 MET cc_start: 0.9276 (mmp) cc_final: 0.8634 (mmm) REVERT: A 728 MET cc_start: 0.8971 (tpp) cc_final: 0.8673 (tpp) REVERT: a 1051 MET cc_start: 0.8047 (tmm) cc_final: 0.7312 (tmm) REVERT: B 280 MET cc_start: 0.7788 (ttt) cc_final: 0.7193 (ttt) REVERT: B 500 MET cc_start: 0.8908 (mmp) cc_final: 0.8592 (mmm) REVERT: B 576 MET cc_start: 0.9430 (mmm) cc_final: 0.8977 (mmm) REVERT: B 695 MET cc_start: 0.8528 (tpt) cc_final: 0.8318 (mmm) REVERT: B 728 MET cc_start: 0.8839 (mmm) cc_final: 0.8602 (mmt) REVERT: B 740 MET cc_start: 0.9307 (mmm) cc_final: 0.8941 (mmm) REVERT: b 872 MET cc_start: 0.7923 (mpp) cc_final: 0.7242 (mpp) REVERT: b 947 MET cc_start: 0.4593 (ptt) cc_final: 0.4202 (ptt) REVERT: b 1051 MET cc_start: 0.9272 (tmm) cc_final: 0.8863 (tmm) REVERT: C 771 MET cc_start: 0.8422 (ptp) cc_final: 0.7131 (pmm) REVERT: c 872 MET cc_start: 0.3762 (mpp) cc_final: 0.3262 (mtt) REVERT: D 771 MET cc_start: 0.8276 (ptt) cc_final: 0.7608 (pmm) REVERT: D 800 MET cc_start: 0.8533 (mmp) cc_final: 0.7837 (mmm) REVERT: D 814 MET cc_start: 0.8851 (ptm) cc_final: 0.8631 (ptm) REVERT: D 947 MET cc_start: 0.8236 (ptm) cc_final: 0.7702 (ttp) REVERT: d 860 ASP cc_start: 0.7815 (t0) cc_final: 0.7434 (m-30) REVERT: E 37 LEU cc_start: 0.9811 (mp) cc_final: 0.9225 (tp) REVERT: E 129 LEU cc_start: 0.9595 (tt) cc_final: 0.8920 (tp) REVERT: E 280 MET cc_start: 0.7829 (ttt) cc_final: 0.7589 (ptm) REVERT: E 299 MET cc_start: 0.9059 (ptm) cc_final: 0.8280 (ttp) REVERT: E 466 MET cc_start: 0.9443 (ttm) cc_final: 0.9034 (tpp) REVERT: E 475 LEU cc_start: 0.9291 (tp) cc_final: 0.8923 (tt) REVERT: E 695 MET cc_start: 0.7424 (mmp) cc_final: 0.6852 (mmm) REVERT: e 947 MET cc_start: 0.6747 (mpp) cc_final: 0.6438 (mpp) REVERT: F 174 MET cc_start: 0.8777 (tpp) cc_final: 0.8544 (tpp) REVERT: F 299 MET cc_start: 0.9029 (mtm) cc_final: 0.7919 (ptm) REVERT: F 500 MET cc_start: 0.7752 (mmp) cc_final: 0.6764 (mmp) REVERT: F 695 MET cc_start: 0.9046 (mmm) cc_final: 0.8293 (tpp) REVERT: f 1035 ARG cc_start: 0.9019 (tpm170) cc_final: 0.8612 (mpp-170) REVERT: f 1055 MET cc_start: -0.2145 (mtt) cc_final: -0.2835 (tpp) REVERT: G 174 MET cc_start: 0.9025 (mmt) cc_final: 0.8809 (mmm) REVERT: G 280 MET cc_start: 0.8180 (tmm) cc_final: 0.7877 (tmm) REVERT: G 299 MET cc_start: 0.9442 (mtm) cc_final: 0.8967 (ptm) REVERT: G 728 MET cc_start: 0.9334 (tmm) cc_final: 0.9112 (tmm) REVERT: H 299 MET cc_start: 0.6045 (mtm) cc_final: 0.4969 (ptp) REVERT: H 466 MET cc_start: 0.8983 (ttm) cc_final: 0.8640 (tpp) REVERT: H 576 MET cc_start: 0.6928 (mmm) cc_final: 0.6245 (tpp) REVERT: H 695 MET cc_start: 0.7712 (mmp) cc_final: 0.6101 (mmp) REVERT: I 111 MET cc_start: 0.6800 (tmm) cc_final: 0.6171 (tpp) REVERT: I 576 MET cc_start: 0.8480 (mtp) cc_final: 0.7828 (ttp) REVERT: I 695 MET cc_start: 0.8549 (tpp) cc_final: 0.8148 (tpp) REVERT: I 728 MET cc_start: 0.9323 (tpt) cc_final: 0.9000 (mmt) REVERT: I 740 MET cc_start: 0.8254 (mmp) cc_final: 0.6694 (tpp) REVERT: J 78 ASN cc_start: 0.8545 (p0) cc_final: 0.8220 (m-40) REVERT: J 174 MET cc_start: 0.6384 (tmm) cc_final: 0.5490 (pmm) REVERT: J 226 GLN cc_start: 0.8326 (tp40) cc_final: 0.8033 (mm110) REVERT: J 576 MET cc_start: 0.6134 (ttm) cc_final: 0.5871 (ttm) REVERT: K 111 MET cc_start: 0.3380 (ttp) cc_final: 0.2656 (tpp) REVERT: K 156 ASN cc_start: 0.7430 (t0) cc_final: 0.7191 (m110) REVERT: K 299 MET cc_start: 0.3021 (mtm) cc_final: 0.2307 (mtt) REVERT: K 320 MET cc_start: -0.4764 (tmm) cc_final: -0.5145 (mtp) REVERT: L 50 MET cc_start: 0.7988 (mmp) cc_final: 0.7700 (mmp) REVERT: L 174 MET cc_start: 0.9589 (tpt) cc_final: 0.8999 (mmm) REVERT: L 280 MET cc_start: 0.8000 (ttt) cc_final: 0.7682 (tmm) REVERT: L 414 LEU cc_start: 0.9529 (tp) cc_final: 0.9317 (tp) REVERT: L 466 MET cc_start: 0.9499 (ttm) cc_final: 0.8497 (tmm) REVERT: L 500 MET cc_start: 0.7854 (mmm) cc_final: 0.6543 (mmm) REVERT: L 695 MET cc_start: 0.9146 (tpt) cc_final: 0.8220 (tpp) REVERT: M 50 MET cc_start: 0.9281 (mmp) cc_final: 0.8855 (mmp) REVERT: M 174 MET cc_start: 0.9359 (tpp) cc_final: 0.9153 (tpp) REVERT: M 299 MET cc_start: 0.9233 (ptp) cc_final: 0.8867 (ptp) REVERT: M 466 MET cc_start: 0.9304 (ttm) cc_final: 0.8954 (tpp) REVERT: M 576 MET cc_start: 0.9779 (mmm) cc_final: 0.9480 (mmm) REVERT: M 695 MET cc_start: 0.8508 (mmp) cc_final: 0.7733 (mmp) REVERT: M 736 MET cc_start: 0.9173 (mmm) cc_final: 0.8909 (mmm) REVERT: N 111 MET cc_start: 0.7249 (tpt) cc_final: 0.6957 (tpt) REVERT: N 217 MET cc_start: 0.7842 (mtp) cc_final: 0.7492 (ttp) REVERT: N 466 MET cc_start: 0.9461 (ttm) cc_final: 0.8916 (tpp) REVERT: O 500 MET cc_start: -0.0185 (mmm) cc_final: -0.0432 (ttt) REVERT: O 576 MET cc_start: 0.1254 (mmm) cc_final: -0.0266 (tpp) REVERT: O 736 MET cc_start: -0.2841 (tpt) cc_final: -0.3473 (mpp) REVERT: P 111 MET cc_start: 0.9009 (ttp) cc_final: 0.8560 (tpp) REVERT: P 299 MET cc_start: 0.8364 (mtm) cc_final: 0.8137 (mpp) REVERT: Q 111 MET cc_start: 0.0462 (ttp) cc_final: -0.0840 (tpt) REVERT: Q 299 MET cc_start: 0.6406 (mtm) cc_final: 0.5499 (ptm) REVERT: Q 318 ASN cc_start: 0.9067 (p0) cc_final: 0.8804 (m-40) REVERT: Q 320 MET cc_start: 0.0073 (ppp) cc_final: -0.0848 (mtt) REVERT: R 50 MET cc_start: 0.6345 (mpp) cc_final: 0.6008 (mtt) REVERT: R 320 MET cc_start: -0.0792 (ppp) cc_final: -0.2752 (tpt) REVERT: R 500 MET cc_start: -0.4240 (ttp) cc_final: -0.4521 (ttp) REVERT: R 576 MET cc_start: 0.3510 (mtm) cc_final: 0.2311 (ttp) REVERT: R 582 GLU cc_start: 0.1414 (mp0) cc_final: 0.1072 (pm20) REVERT: T 771 MET cc_start: 0.7995 (mpp) cc_final: 0.7721 (tpp) REVERT: T 1051 MET cc_start: 0.9171 (tmm) cc_final: 0.8840 (tmm) REVERT: T 1055 MET cc_start: 0.8861 (mtm) cc_final: 0.8475 (ptp) REVERT: U 800 MET cc_start: 0.8710 (tmm) cc_final: 0.8387 (tmm) REVERT: V 771 MET cc_start: 0.6140 (ptt) cc_final: 0.5624 (mpp) REVERT: W 1039 LEU cc_start: 0.9036 (mp) cc_final: 0.8187 (pp) REVERT: W 1055 MET cc_start: 0.9296 (mmp) cc_final: 0.8975 (mmp) REVERT: X 938 ASP cc_start: 0.7553 (t0) cc_final: 0.7353 (m-30) REVERT: Y 800 MET cc_start: 0.2947 (mmp) cc_final: 0.2269 (mmp) REVERT: Z 1039 LEU cc_start: 0.8770 (mp) cc_final: 0.8503 (tp) REVERT: Z 1051 MET cc_start: 0.9230 (tmm) cc_final: 0.8890 (tmm) outliers start: 0 outliers final: 0 residues processed: 492 average time/residue: 1.2320 time to fit residues: 1098.0237 Evaluate side-chains 431 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 431 time to evaluate : 12.204 ------------------------------------------------------------------------------- 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: 0.1980 chunk 532 optimal weight: 9.9990 chunk 1426 optimal weight: 20.0000 chunk 1167 optimal weight: 10.0000 chunk 472 optimal weight: 7.9990 chunk 1717 optimal weight: 10.0000 chunk 1855 optimal weight: 10.0000 chunk 1529 optimal weight: 0.8980 chunk 1703 optimal weight: 20.0000 chunk 585 optimal weight: 10.0000 chunk 1377 optimal weight: 20.0000 overall best weight: 5.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 189 ASN A 226 GLN ** A 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 322 GLN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 460 HIS A 469 GLN A 563 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 226 GLN ** 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** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1072 ASN D 852 GLN D 861 HIS D 890 GLN ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D1221 HIS d 852 GLN ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d1069 GLN ** d1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 322 GLN ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e1221 HIS F 189 ASN F 226 GLN F 288 HIS F 322 GLN ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 421 HIS F 680 ASN f 832 GLN ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f1221 HIS G 189 ASN G 452 HIS ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 288 HIS H 421 HIS I 189 ASN I 469 GLN ** I 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 189 ASN J 226 GLN ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 HIS L 303 GLN L 421 HIS L 460 HIS ** L 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 226 GLN M 288 HIS M 322 GLN ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 452 HIS ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN O 288 HIS ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 189 ASN P 288 HIS Q 189 ASN Q 226 GLN Q 556 HIS R 99 ASN R 189 ASN R 303 GLN R 421 HIS R 556 HIS ** S1013 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** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T1053 GLN A T1109 HIS ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 890 GLN ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 852 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** 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** Y1072 ASN ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 890 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7840 moved from start: 0.3645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.203 148956 Z= 0.292 Angle : 0.686 10.890 202158 Z= 0.357 Chirality : 0.045 0.208 22018 Planarity : 0.005 0.063 26890 Dihedral : 5.948 79.059 21426 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 17.82 Ramachandran Plot: Outliers : 0.02 % Allowed : 8.16 % Favored : 91.82 % Rotamer: Outliers : 0.14 % Allowed : 3.08 % Favored : 96.78 % 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: -2.85 (0.06), residues: 18976 helix: -1.18 (0.10), residues: 2704 sheet: -2.60 (0.08), residues: 3872 loop : -1.87 (0.05), residues: 12400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP Z 974 HIS 0.014 0.002 HIS L 421 PHE 0.033 0.002 PHE J 234 TYR 0.022 0.002 TYR S1080 ARG 0.012 0.001 ARG J 236 *********************** 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 471 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 464 time to evaluate : 12.350 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: A 174 MET cc_start: 0.9237 (mmp) cc_final: 0.8291 (mmm) REVERT: A 280 MET cc_start: 0.7083 (tmm) cc_final: 0.6479 (tmm) REVERT: A 320 MET cc_start: 0.8684 (pmm) cc_final: 0.8443 (pmm) REVERT: A 728 MET cc_start: 0.9488 (tpp) cc_final: 0.9239 (tmm) REVERT: a 800 MET cc_start: 0.8951 (mmt) cc_final: 0.8491 (mmt) REVERT: B 50 MET cc_start: 0.9174 (mmp) cc_final: 0.8959 (mmp) REVERT: B 217 MET cc_start: 0.4290 (mmp) cc_final: 0.2745 (mtp) REVERT: B 280 MET cc_start: 0.7843 (ttt) cc_final: 0.7021 (ttp) REVERT: B 466 MET cc_start: 0.9457 (ppp) cc_final: 0.9170 (ppp) REVERT: B 500 MET cc_start: 0.9033 (mmp) cc_final: 0.7889 (mmm) REVERT: B 576 MET cc_start: 0.9401 (mmm) cc_final: 0.8475 (mmm) REVERT: b 771 MET cc_start: 0.5718 (ptt) cc_final: 0.5275 (ptt) REVERT: b 814 MET cc_start: 0.6832 (pmm) cc_final: 0.6462 (ptt) REVERT: b 872 MET cc_start: 0.7378 (mpp) cc_final: 0.6776 (mpp) REVERT: b 1051 MET cc_start: 0.9016 (tmm) cc_final: 0.8538 (tpp) REVERT: b 1055 MET cc_start: 0.9467 (mmt) cc_final: 0.8993 (mmm) REVERT: C 771 MET cc_start: 0.8152 (ptp) cc_final: 0.6880 (pmm) REVERT: C 872 MET cc_start: 0.6788 (ttp) cc_final: 0.6399 (ppp) REVERT: c 872 MET cc_start: 0.4159 (mpp) cc_final: 0.3563 (mtp) REVERT: D 771 MET cc_start: 0.8323 (ptt) cc_final: 0.7885 (pmm) REVERT: D 800 MET cc_start: 0.7729 (mmp) cc_final: 0.7354 (mmp) REVERT: D 872 MET cc_start: 0.5343 (ttt) cc_final: 0.4831 (ttt) REVERT: D 947 MET cc_start: 0.8947 (ptm) cc_final: 0.8572 (ptt) REVERT: D 1051 MET cc_start: 0.8321 (tmm) cc_final: 0.8067 (tmm) REVERT: D 1055 MET cc_start: 0.9152 (mtt) cc_final: 0.8746 (mtp) REVERT: d 860 ASP cc_start: 0.8099 (t0) cc_final: 0.7720 (m-30) REVERT: d 1051 MET cc_start: 0.9496 (mmm) cc_final: 0.9260 (tpt) REVERT: E 50 MET cc_start: 0.9075 (mmp) cc_final: 0.8446 (mmp) REVERT: E 466 MET cc_start: 0.9585 (ttm) cc_final: 0.9184 (tpp) REVERT: E 500 MET cc_start: 0.8753 (mmp) cc_final: 0.7518 (mmm) REVERT: E 695 MET cc_start: 0.8581 (mmp) cc_final: 0.7903 (mmm) REVERT: e 872 MET cc_start: 0.4271 (mpp) cc_final: 0.3607 (mtm) REVERT: e 947 MET cc_start: 0.6987 (mpp) cc_final: 0.6727 (mpp) REVERT: F 217 MET cc_start: 0.7587 (ttp) cc_final: 0.7049 (ttp) REVERT: F 280 MET cc_start: 0.8660 (tmm) cc_final: 0.8404 (tmm) REVERT: F 299 MET cc_start: 0.9229 (mtm) cc_final: 0.7899 (ptm) REVERT: F 500 MET cc_start: 0.8180 (mmp) cc_final: 0.7092 (mmm) REVERT: F 576 MET cc_start: 0.9601 (mmm) cc_final: 0.9335 (mmm) REVERT: F 695 MET cc_start: 0.8954 (mmm) cc_final: 0.8674 (tpp) REVERT: f 1035 ARG cc_start: 0.8720 (tpm170) cc_final: 0.7986 (ptp90) REVERT: f 1055 MET cc_start: -0.2323 (mtt) cc_final: -0.2915 (tpt) REVERT: G 50 MET cc_start: 0.9431 (mmp) cc_final: 0.8252 (mmm) REVERT: G 111 MET cc_start: 0.9394 (tpt) cc_final: 0.9130 (tpt) REVERT: G 217 MET cc_start: 0.6272 (tmm) cc_final: 0.6052 (tmm) REVERT: G 280 MET cc_start: 0.8356 (tmm) cc_final: 0.8109 (tmm) REVERT: G 466 MET cc_start: 0.9083 (tpt) cc_final: 0.8325 (tmm) REVERT: H 50 MET cc_start: 0.2221 (pmm) cc_final: 0.2020 (pmm) REVERT: H 299 MET cc_start: 0.4960 (mtm) cc_final: 0.4037 (ptm) REVERT: H 576 MET cc_start: 0.7626 (mmm) cc_final: 0.6741 (tpp) REVERT: H 695 MET cc_start: 0.8868 (mmp) cc_final: 0.7371 (mmp) REVERT: I 111 MET cc_start: 0.8521 (tmm) cc_final: 0.8126 (tpp) REVERT: I 299 MET cc_start: 0.8395 (pmm) cc_final: 0.8162 (pmm) REVERT: I 728 MET cc_start: 0.9313 (tpt) cc_final: 0.9045 (tpt) REVERT: I 740 MET cc_start: 0.7998 (mmp) cc_final: 0.7336 (tpp) REVERT: J 78 ASN cc_start: 0.8570 (p0) cc_final: 0.8204 (m-40) REVERT: J 174 MET cc_start: 0.6783 (tmm) cc_final: 0.6280 (pmm) REVERT: J 576 MET cc_start: 0.6164 (ttm) cc_final: 0.5900 (ttm) REVERT: K 111 MET cc_start: 0.3842 (ttp) cc_final: 0.3042 (tpt) REVERT: K 299 MET cc_start: 0.4034 (mtm) cc_final: 0.3393 (mtt) REVERT: K 320 MET cc_start: -0.3201 (tmm) cc_final: -0.4180 (mtp) REVERT: K 695 MET cc_start: 0.3633 (ppp) cc_final: 0.3252 (ptt) REVERT: L 174 MET cc_start: 0.9175 (tpt) cc_final: 0.8948 (mmm) REVERT: L 280 MET cc_start: 0.8393 (ttt) cc_final: 0.7984 (tmm) REVERT: L 414 LEU cc_start: 0.9549 (tp) cc_final: 0.9346 (tp) REVERT: L 466 MET cc_start: 0.9570 (ttm) cc_final: 0.8797 (tmm) REVERT: L 500 MET cc_start: 0.7829 (mmm) cc_final: 0.6742 (mmm) REVERT: L 695 MET cc_start: 0.8858 (tpt) cc_final: 0.8129 (tpp) REVERT: M 299 MET cc_start: 0.9135 (ptp) cc_final: 0.8432 (ptp) REVERT: M 320 MET cc_start: 0.8917 (pmm) cc_final: 0.8334 (pmm) REVERT: M 466 MET cc_start: 0.9369 (ttm) cc_final: 0.8912 (tpp) REVERT: M 500 MET cc_start: 0.8801 (mmm) cc_final: 0.8581 (mmp) REVERT: M 576 MET cc_start: 0.9790 (mmm) cc_final: 0.9536 (mmm) REVERT: M 695 MET cc_start: 0.8782 (mmp) cc_final: 0.8021 (mmp) REVERT: M 736 MET cc_start: 0.8879 (mmm) cc_final: 0.8574 (mmm) REVERT: N 217 MET cc_start: 0.7838 (mtp) cc_final: 0.7211 (ttm) REVERT: N 299 MET cc_start: 0.7692 (mtm) cc_final: 0.7087 (ptm) REVERT: O 500 MET cc_start: -0.0813 (mmm) cc_final: -0.1029 (ttt) REVERT: O 576 MET cc_start: 0.1799 (mmm) cc_final: 0.1438 (tpp) REVERT: O 736 MET cc_start: -0.0757 (tpt) cc_final: -0.1164 (mmm) REVERT: P 111 MET cc_start: 0.9013 (ttp) cc_final: 0.8625 (tpp) REVERT: P 695 MET cc_start: 0.6190 (mmt) cc_final: 0.5367 (tmm) REVERT: P 740 MET cc_start: 0.8027 (tpt) cc_final: 0.7769 (mmp) REVERT: Q 111 MET cc_start: 0.2810 (ttp) cc_final: 0.2216 (tpp) REVERT: Q 299 MET cc_start: 0.5598 (mtm) cc_final: 0.4417 (ptm) REVERT: Q 320 MET cc_start: 0.0027 (ppp) cc_final: -0.1077 (mtt) REVERT: R 50 MET cc_start: 0.6117 (mpp) cc_final: 0.5800 (mtt) REVERT: R 320 MET cc_start: 0.3279 (ppp) cc_final: -0.0255 (tpt) REVERT: R 576 MET cc_start: 0.2932 (mtm) cc_final: 0.2125 (ttm) REVERT: R 582 GLU cc_start: 0.1743 (mp0) cc_final: 0.1374 (pm20) REVERT: S 1055 MET cc_start: 0.9491 (tpp) cc_final: 0.8720 (tpp) REVERT: T 1051 MET cc_start: 0.8814 (tmm) cc_final: 0.8353 (tmm) REVERT: T 1055 MET cc_start: 0.9019 (mtm) cc_final: 0.8650 (mtt) REVERT: V 872 MET cc_start: 0.0144 (mmt) cc_final: -0.0453 (mmt) REVERT: W 1039 LEU cc_start: 0.8935 (mp) cc_final: 0.8298 (pp) REVERT: W 1055 MET cc_start: 0.9294 (mmp) cc_final: 0.9086 (mmm) REVERT: Y 771 MET cc_start: 0.6047 (mmt) cc_final: 0.3846 (mmt) REVERT: Y 800 MET cc_start: 0.2995 (mmp) cc_final: 0.2359 (mmp) REVERT: Z 771 MET cc_start: 0.7403 (ptt) cc_final: 0.7137 (mtp) REVERT: Z 1051 MET cc_start: 0.9345 (tmm) cc_final: 0.8984 (tmm) outliers start: 7 outliers final: 3 residues processed: 471 average time/residue: 1.2291 time to fit residues: 1047.7022 Evaluate side-chains 423 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 420 time to evaluate : 11.995 ------------------------------------------------------------------------------- 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: 50.0000 chunk 891 optimal weight: 0.8980 chunk 190 optimal weight: 0.3980 chunk 819 optimal weight: 20.0000 chunk 1153 optimal weight: 0.3980 chunk 1723 optimal weight: 10.0000 chunk 1824 optimal weight: 1.9990 chunk 900 optimal weight: 40.0000 chunk 1633 optimal weight: 5.9990 chunk 491 optimal weight: 3.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- 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 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1109 HIS ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 95 HIS ** 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** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1072 ASN ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 189 ASN ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 832 GLN ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1176 HIS G 189 ASN H 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 189 ASN J 303 GLN J 484 HIS K 156 ASN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 531 GLN ** L 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 566 HIS M 726 HIS N 95 HIS 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 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 189 ASN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN R 303 GLN ** R 431 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** ** T1174 HIS ** 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** ** W1013 GLN ** 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** ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 916 HIS ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7803 moved from start: 0.3790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 148956 Z= 0.157 Angle : 0.597 9.962 202158 Z= 0.303 Chirality : 0.043 0.201 22018 Planarity : 0.004 0.084 26890 Dihedral : 5.450 85.015 21426 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 13.21 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.59 % Favored : 93.40 % Rotamer: Outliers : 0.10 % Allowed : 1.76 % Favored : 98.14 % 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: -2.49 (0.06), residues: 18976 helix: -0.96 (0.10), residues: 2736 sheet: -2.27 (0.08), residues: 3712 loop : -1.66 (0.05), residues: 12528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 974 HIS 0.007 0.001 HIS Y1109 PHE 0.020 0.001 PHE O 97 TYR 0.014 0.001 TYR C1146 ARG 0.008 0.000 ARG P 402 *********************** 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 458 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 458 time to evaluate : 11.239 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: A 50 MET cc_start: 0.9403 (mpp) cc_final: 0.9176 (mpp) REVERT: A 174 MET cc_start: 0.9135 (mmp) cc_final: 0.8408 (mmm) REVERT: A 728 MET cc_start: 0.9467 (tpp) cc_final: 0.9066 (tmm) REVERT: a 800 MET cc_start: 0.8941 (mmt) cc_final: 0.8473 (mmt) REVERT: a 872 MET cc_start: 0.7796 (ttp) cc_final: 0.7513 (tmm) REVERT: B 280 MET cc_start: 0.7763 (ttt) cc_final: 0.6624 (ttp) REVERT: B 500 MET cc_start: 0.9004 (mmp) cc_final: 0.7794 (mmm) REVERT: B 576 MET cc_start: 0.9375 (mmm) cc_final: 0.8614 (mmm) REVERT: B 695 MET cc_start: 0.8362 (mmp) cc_final: 0.8014 (mmp) REVERT: b 771 MET cc_start: 0.5833 (ptt) cc_final: 0.5372 (ptt) REVERT: b 814 MET cc_start: 0.6931 (pmm) cc_final: 0.6439 (ptt) REVERT: b 872 MET cc_start: 0.8063 (mpp) cc_final: 0.7345 (mpp) REVERT: b 1051 MET cc_start: 0.9127 (tmm) cc_final: 0.8644 (tpp) REVERT: b 1055 MET cc_start: 0.9454 (mmt) cc_final: 0.8955 (mmm) REVERT: C 771 MET cc_start: 0.8059 (ptp) cc_final: 0.6852 (pmm) REVERT: c 872 MET cc_start: 0.4060 (mpp) cc_final: 0.3420 (mtp) REVERT: D 771 MET cc_start: 0.8284 (ptt) cc_final: 0.7776 (pmm) REVERT: D 800 MET cc_start: 0.7719 (mmp) cc_final: 0.6892 (mmp) REVERT: D 872 MET cc_start: 0.4858 (ttt) cc_final: 0.4325 (ttt) REVERT: d 860 ASP cc_start: 0.8118 (t0) cc_final: 0.7694 (m-30) REVERT: E 50 MET cc_start: 0.8977 (mmp) cc_final: 0.8258 (mmp) REVERT: E 129 LEU cc_start: 0.9641 (tt) cc_final: 0.8858 (tp) REVERT: E 280 MET cc_start: 0.7239 (ptm) cc_final: 0.6902 (tmm) REVERT: E 299 MET cc_start: 0.9049 (ptm) cc_final: 0.8204 (ttp) REVERT: E 466 MET cc_start: 0.9565 (ttm) cc_final: 0.9159 (tpp) REVERT: E 500 MET cc_start: 0.8058 (mmp) cc_final: 0.6173 (mmp) REVERT: E 695 MET cc_start: 0.8505 (mmp) cc_final: 0.8011 (mmm) REVERT: e 800 MET cc_start: 0.1638 (mmp) cc_final: 0.0201 (mmp) REVERT: e 872 MET cc_start: 0.4304 (mpp) cc_final: 0.3493 (mtm) REVERT: F 280 MET cc_start: 0.8647 (tmm) cc_final: 0.8389 (tmm) REVERT: F 500 MET cc_start: 0.7989 (mmp) cc_final: 0.6707 (mmm) REVERT: F 576 MET cc_start: 0.9595 (mmm) cc_final: 0.9318 (mmm) REVERT: F 695 MET cc_start: 0.8913 (mmm) cc_final: 0.8344 (tpp) REVERT: f 1035 ARG cc_start: 0.8717 (tpm170) cc_final: 0.8053 (mpp-170) REVERT: f 1055 MET cc_start: -0.1013 (mtt) cc_final: -0.1308 (tpt) REVERT: G 50 MET cc_start: 0.9254 (mmp) cc_final: 0.8260 (mmm) REVERT: G 111 MET cc_start: 0.9456 (tpt) cc_final: 0.9137 (tpt) REVERT: G 174 MET cc_start: 0.9450 (mmp) cc_final: 0.8901 (mmm) REVERT: G 280 MET cc_start: 0.8229 (tmm) cc_final: 0.7989 (tmm) REVERT: H 50 MET cc_start: 0.3054 (pmm) cc_final: 0.2705 (pmm) REVERT: H 299 MET cc_start: 0.5033 (mtm) cc_final: 0.4098 (ptp) REVERT: H 576 MET cc_start: 0.7633 (mmm) cc_final: 0.6785 (tpp) REVERT: H 695 MET cc_start: 0.8536 (mmp) cc_final: 0.7606 (mmp) REVERT: I 111 MET cc_start: 0.8606 (tmm) cc_final: 0.8220 (tpp) REVERT: I 500 MET cc_start: 0.8898 (mmp) cc_final: 0.8568 (mmm) REVERT: I 576 MET cc_start: 0.8656 (mtp) cc_final: 0.8387 (ttm) REVERT: I 728 MET cc_start: 0.9294 (tpt) cc_final: 0.8949 (tpt) REVERT: I 736 MET cc_start: 0.9686 (tpt) cc_final: 0.9459 (tpp) REVERT: I 740 MET cc_start: 0.7958 (mmp) cc_final: 0.7311 (tpp) REVERT: J 78 ASN cc_start: 0.8457 (p0) cc_final: 0.8071 (m-40) REVERT: J 174 MET cc_start: 0.6684 (tmm) cc_final: 0.6195 (pmm) REVERT: J 500 MET cc_start: -0.1527 (tpp) cc_final: -0.1839 (tpp) REVERT: J 576 MET cc_start: 0.6180 (ttm) cc_final: 0.5938 (ttm) REVERT: K 111 MET cc_start: 0.3832 (ttp) cc_final: 0.3035 (tpt) REVERT: K 299 MET cc_start: 0.4163 (mtm) cc_final: 0.3533 (mtt) REVERT: K 320 MET cc_start: -0.3151 (tmm) cc_final: -0.4092 (mtp) REVERT: K 695 MET cc_start: 0.3675 (ppp) cc_final: 0.3286 (ptt) REVERT: L 174 MET cc_start: 0.9343 (tpt) cc_final: 0.9049 (mmm) REVERT: L 280 MET cc_start: 0.8314 (ttt) cc_final: 0.7206 (ptm) REVERT: L 414 LEU cc_start: 0.9470 (tp) cc_final: 0.9269 (tp) REVERT: L 466 MET cc_start: 0.9324 (ttm) cc_final: 0.8896 (tmm) REVERT: L 500 MET cc_start: 0.7784 (mmm) cc_final: 0.6591 (mmm) REVERT: L 695 MET cc_start: 0.8805 (tpt) cc_final: 0.8248 (tpp) REVERT: M 50 MET cc_start: 0.8867 (mmp) cc_final: 0.8282 (mmp) REVERT: M 280 MET cc_start: 0.8133 (tmm) cc_final: 0.7909 (tmm) REVERT: M 320 MET cc_start: 0.8605 (pmm) cc_final: 0.8221 (pmm) REVERT: M 466 MET cc_start: 0.9356 (ttm) cc_final: 0.8898 (tpp) REVERT: M 576 MET cc_start: 0.9790 (mmm) cc_final: 0.9512 (mmm) REVERT: M 695 MET cc_start: 0.8732 (mmp) cc_final: 0.7948 (mmp) REVERT: M 728 MET cc_start: 0.9109 (tmm) cc_final: 0.8798 (tmm) REVERT: N 50 MET cc_start: 0.8409 (mmp) cc_final: 0.8084 (mmp) REVERT: N 217 MET cc_start: 0.7808 (mtp) cc_final: 0.7012 (ttm) REVERT: N 280 MET cc_start: 0.8042 (tmm) cc_final: 0.7832 (tmm) REVERT: O 50 MET cc_start: 0.8255 (mpp) cc_final: 0.7987 (mmm) REVERT: O 111 MET cc_start: 0.8238 (tmm) cc_final: 0.7745 (tpp) REVERT: O 576 MET cc_start: 0.2032 (mmm) cc_final: 0.1697 (tpp) REVERT: O 736 MET cc_start: -0.0770 (tpt) cc_final: -0.1207 (mmm) REVERT: P 111 MET cc_start: 0.9026 (ttp) cc_final: 0.8669 (tpp) REVERT: P 299 MET cc_start: 0.7272 (mpp) cc_final: 0.6888 (mtm) REVERT: P 695 MET cc_start: 0.6123 (mmt) cc_final: 0.5321 (tmm) REVERT: Q 111 MET cc_start: 0.3845 (ttp) cc_final: 0.3158 (tpp) REVERT: Q 299 MET cc_start: 0.5638 (mtm) cc_final: 0.4491 (ptm) REVERT: Q 320 MET cc_start: -0.0074 (ppp) cc_final: -0.1124 (mtt) REVERT: Q 466 MET cc_start: 0.2596 (mmp) cc_final: 0.2373 (mmp) REVERT: Q 695 MET cc_start: 0.8342 (mmp) cc_final: 0.8017 (mmm) REVERT: R 50 MET cc_start: 0.6089 (mpp) cc_final: 0.5797 (mtt) REVERT: R 111 MET cc_start: 0.6567 (ttt) cc_final: 0.5608 (mmm) REVERT: R 320 MET cc_start: 0.3246 (ppp) cc_final: -0.0381 (tpt) REVERT: R 576 MET cc_start: 0.2907 (mtm) cc_final: 0.2636 (ttm) REVERT: S 1055 MET cc_start: 0.8820 (tpp) cc_final: 0.8120 (tpp) REVERT: T 771 MET cc_start: 0.8239 (mmt) cc_final: 0.7309 (mmt) REVERT: T 1051 MET cc_start: 0.9034 (tmm) cc_final: 0.8714 (tmm) REVERT: T 1055 MET cc_start: 0.8713 (mtm) cc_final: 0.7934 (mtm) REVERT: U 1039 LEU cc_start: 0.8701 (pp) cc_final: 0.8455 (mp) REVERT: V 771 MET cc_start: 0.7059 (ptp) cc_final: 0.6303 (mpp) REVERT: W 1039 LEU cc_start: 0.8830 (mp) cc_final: 0.8207 (pp) REVERT: W 1055 MET cc_start: 0.9283 (mmp) cc_final: 0.9029 (mmm) REVERT: X 771 MET cc_start: 0.1894 (ptt) cc_final: 0.1644 (ptt) REVERT: X 947 MET cc_start: 0.8691 (mtt) cc_final: 0.8277 (mmt) REVERT: Y 800 MET cc_start: 0.2963 (mmp) cc_final: 0.2363 (mmp) REVERT: Z 771 MET cc_start: 0.7363 (ptt) cc_final: 0.7112 (mtp) REVERT: Z 814 MET cc_start: 0.9088 (ppp) cc_final: 0.8751 (ppp) outliers start: 0 outliers final: 0 residues processed: 458 average time/residue: 1.1625 time to fit residues: 964.3101 Evaluate side-chains 420 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 420 time to evaluate : 12.052 ------------------------------------------------------------------------------- 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: 4.9990 chunk 1035 optimal weight: 7.9990 chunk 26 optimal weight: 20.0000 chunk 1358 optimal weight: 9.9990 chunk 752 optimal weight: 4.9990 chunk 1557 optimal weight: 7.9990 chunk 1261 optimal weight: 50.0000 chunk 2 optimal weight: 8.9990 chunk 931 optimal weight: 50.0000 chunk 1638 optimal weight: 7.9990 chunk 460 optimal weight: 10.0000 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 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 452 HIS A 472 GLN ** A 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 680 ASN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 563 GLN ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 861 HIS b 916 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1174 HIS C 861 HIS C 890 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c1072 ASN ** D 986 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1053 GLN A ** D1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 832 GLN ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN G 322 GLN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 421 HIS G 460 HIS ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN I 322 GLN I 421 HIS I 452 HIS I 460 HIS I 556 HIS J 189 ASN ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 526 ASN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 322 GLN ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 484 HIS P 531 GLN Q 198 GLN Q 288 HIS Q 322 GLN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN R 198 GLN ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 890 GLN ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 916 HIS ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U1053 GLN A ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1109 HIS ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 793 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1053 GLN A ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7869 moved from start: 0.4806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.086 148956 Z= 0.316 Angle : 0.703 9.599 202158 Z= 0.364 Chirality : 0.044 0.201 22018 Planarity : 0.005 0.071 26890 Dihedral : 5.872 92.901 21426 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 22.02 Ramachandran Plot: Outliers : 0.01 % Allowed : 9.22 % Favored : 90.76 % Rotamer: Outliers : 0.12 % Allowed : 2.03 % Favored : 97.85 % 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: -2.48 (0.06), residues: 18976 helix: -0.97 (0.10), residues: 2848 sheet: -2.14 (0.08), residues: 3680 loop : -1.70 (0.05), residues: 12448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP D 974 HIS 0.010 0.002 HIS E 737 PHE 0.024 0.002 PHE G 735 TYR 0.029 0.002 TYR Y 988 ARG 0.011 0.001 ARG a 820 *********************** 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 441 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 438 time to evaluate : 12.119 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: A 50 MET cc_start: 0.9407 (mpp) cc_final: 0.9200 (mpp) REVERT: A 320 MET cc_start: 0.9093 (pmm) cc_final: 0.8832 (pmm) REVERT: a 800 MET cc_start: 0.8806 (mmt) cc_final: 0.8383 (mmt) REVERT: a 872 MET cc_start: 0.7900 (ttp) cc_final: 0.7529 (tmm) REVERT: a 947 MET cc_start: 0.8160 (tpp) cc_final: 0.6581 (tpp) REVERT: B 50 MET cc_start: 0.9139 (mmp) cc_final: 0.8660 (mmm) REVERT: B 217 MET cc_start: 0.3985 (mmp) cc_final: 0.2913 (mtt) REVERT: B 280 MET cc_start: 0.8767 (ttt) cc_final: 0.8520 (ttp) REVERT: B 466 MET cc_start: 0.9267 (ppp) cc_final: 0.8669 (ppp) REVERT: B 500 MET cc_start: 0.9131 (mmp) cc_final: 0.8000 (mmm) REVERT: B 576 MET cc_start: 0.9450 (mmm) cc_final: 0.8632 (mmm) REVERT: B 695 MET cc_start: 0.8703 (mmp) cc_final: 0.8215 (mmp) REVERT: b 771 MET cc_start: 0.6058 (ptt) cc_final: 0.5717 (ptt) REVERT: b 872 MET cc_start: 0.8225 (mpp) cc_final: 0.7270 (mpp) REVERT: b 1051 MET cc_start: 0.9085 (tmm) cc_final: 0.8655 (tpp) REVERT: b 1055 MET cc_start: 0.9454 (mmt) cc_final: 0.8963 (mmm) REVERT: c 872 MET cc_start: 0.4454 (mpp) cc_final: 0.3828 (mtp) REVERT: D 771 MET cc_start: 0.8292 (ptt) cc_final: 0.7821 (pmm) REVERT: D 800 MET cc_start: 0.7777 (mmp) cc_final: 0.7095 (mmp) REVERT: D 872 MET cc_start: 0.5546 (ttt) cc_final: 0.5255 (ttt) REVERT: D 947 MET cc_start: 0.8494 (ptm) cc_final: 0.7408 (ptt) REVERT: d 802 MET cc_start: -0.2781 (mmt) cc_final: -0.3077 (mmt) REVERT: d 860 ASP cc_start: 0.8074 (t0) cc_final: 0.7707 (m-30) REVERT: d 872 MET cc_start: 0.5793 (tpp) cc_final: 0.4499 (ttt) REVERT: E 50 MET cc_start: 0.8862 (mmp) cc_final: 0.8316 (mmp) REVERT: E 299 MET cc_start: 0.9161 (ptm) cc_final: 0.8375 (ttp) REVERT: E 466 MET cc_start: 0.9662 (ttm) cc_final: 0.9170 (tpp) REVERT: E 500 MET cc_start: 0.8511 (mmp) cc_final: 0.6545 (mmp) REVERT: E 695 MET cc_start: 0.8637 (mmp) cc_final: 0.8292 (mmm) REVERT: e 800 MET cc_start: 0.1380 (mmp) cc_final: 0.0027 (mmp) REVERT: e 872 MET cc_start: 0.3415 (mpp) cc_final: 0.2600 (mtm) REVERT: F 466 MET cc_start: 0.9108 (tmm) cc_final: 0.8675 (tmm) REVERT: F 500 MET cc_start: 0.8237 (mmp) cc_final: 0.7130 (mmm) REVERT: F 736 MET cc_start: 0.9186 (mmm) cc_final: 0.8868 (tpp) REVERT: F 740 MET cc_start: 0.7420 (tpp) cc_final: 0.7150 (tpp) REVERT: f 1035 ARG cc_start: 0.8531 (tpm170) cc_final: 0.7612 (ptp90) REVERT: f 1055 MET cc_start: -0.2607 (mtt) cc_final: -0.3049 (tpt) REVERT: G 50 MET cc_start: 0.8986 (mmp) cc_final: 0.7838 (mmm) REVERT: G 111 MET cc_start: 0.9447 (tpt) cc_final: 0.9153 (tpt) REVERT: G 174 MET cc_start: 0.9240 (mmp) cc_final: 0.8603 (mmp) REVERT: G 217 MET cc_start: 0.6558 (tmm) cc_final: 0.6200 (tmm) REVERT: G 280 MET cc_start: 0.8694 (tmm) cc_final: 0.8144 (tmm) REVERT: G 466 MET cc_start: 0.9284 (tpt) cc_final: 0.8575 (tmm) REVERT: G 576 MET cc_start: 0.8602 (mmp) cc_final: 0.8011 (mmp) REVERT: G 728 MET cc_start: 0.9290 (tmm) cc_final: 0.8885 (tmm) REVERT: H 576 MET cc_start: 0.7614 (mmm) cc_final: 0.6828 (tpp) REVERT: H 695 MET cc_start: 0.8625 (mmp) cc_final: 0.7745 (mmp) REVERT: I 111 MET cc_start: 0.8509 (tmm) cc_final: 0.8168 (tpp) REVERT: I 299 MET cc_start: 0.8470 (pmm) cc_final: 0.8166 (pmm) REVERT: I 500 MET cc_start: 0.8909 (mmp) cc_final: 0.8638 (mmm) REVERT: I 576 MET cc_start: 0.8419 (mtp) cc_final: 0.7305 (ttp) REVERT: I 740 MET cc_start: 0.8721 (mmp) cc_final: 0.8006 (tpp) REVERT: J 78 ASN cc_start: 0.8568 (p0) cc_final: 0.8181 (m-40) REVERT: J 576 MET cc_start: 0.6523 (ttm) cc_final: 0.6230 (ttm) REVERT: K 111 MET cc_start: 0.4069 (ttp) cc_final: 0.2824 (tpt) REVERT: K 299 MET cc_start: 0.4961 (mtm) cc_final: 0.4323 (mtt) REVERT: K 320 MET cc_start: -0.2084 (tmm) cc_final: -0.2482 (tmm) REVERT: K 576 MET cc_start: -0.0951 (ptt) cc_final: -0.1566 (ptm) REVERT: K 695 MET cc_start: 0.3713 (ppp) cc_final: 0.3332 (ptt) REVERT: L 280 MET cc_start: 0.8317 (ttt) cc_final: 0.7288 (ptm) REVERT: L 466 MET cc_start: 0.9469 (ttm) cc_final: 0.8904 (tmm) REVERT: L 470 ASP cc_start: 0.9335 (OUTLIER) cc_final: 0.8805 (p0) REVERT: L 500 MET cc_start: 0.7947 (mmm) cc_final: 0.6976 (mmm) REVERT: L 695 MET cc_start: 0.8934 (tpt) cc_final: 0.8162 (tpp) REVERT: M 299 MET cc_start: 0.9495 (ptp) cc_final: 0.9240 (ptp) REVERT: M 500 MET cc_start: 0.8765 (mmm) cc_final: 0.8116 (mmp) REVERT: M 576 MET cc_start: 0.9732 (mmm) cc_final: 0.9506 (mmm) REVERT: M 695 MET cc_start: 0.9035 (mmp) cc_final: 0.8110 (mmp) REVERT: N 50 MET cc_start: 0.8486 (mmp) cc_final: 0.8197 (mmp) REVERT: O 576 MET cc_start: 0.1973 (mmm) cc_final: 0.1602 (tpp) REVERT: O 736 MET cc_start: -0.0513 (tpt) cc_final: -0.1010 (mmm) REVERT: P 299 MET cc_start: 0.7252 (mpp) cc_final: 0.6944 (mtm) REVERT: P 695 MET cc_start: 0.6143 (mmt) cc_final: 0.5286 (tmm) REVERT: Q 111 MET cc_start: 0.3677 (ttp) cc_final: 0.3074 (tpp) REVERT: Q 217 MET cc_start: 0.5995 (tmm) cc_final: 0.5787 (tmm) REVERT: Q 320 MET cc_start: -0.0875 (ppp) cc_final: -0.2107 (mtt) REVERT: Q 695 MET cc_start: 0.8922 (mmp) cc_final: 0.8601 (mmm) REVERT: R 50 MET cc_start: 0.5946 (mpp) cc_final: 0.5716 (mtt) REVERT: R 111 MET cc_start: 0.6599 (ttt) cc_final: 0.5488 (mmm) REVERT: R 320 MET cc_start: 0.4621 (ppp) cc_final: 0.0431 (tpt) REVERT: R 576 MET cc_start: 0.3393 (mtm) cc_final: 0.2751 (ttm) REVERT: R 582 GLU cc_start: 0.3362 (mp0) cc_final: 0.2700 (pm20) REVERT: S 1055 MET cc_start: 0.8969 (tpp) cc_final: 0.8265 (tpp) REVERT: T 771 MET cc_start: 0.8248 (mmt) cc_final: 0.7842 (mmt) REVERT: T 806 SER cc_start: 0.9348 (t) cc_final: 0.9113 (m) REVERT: T 947 MET cc_start: 0.8895 (pmm) cc_final: 0.8668 (pmm) REVERT: U 872 MET cc_start: 0.8750 (tmm) cc_final: 0.8524 (tmm) REVERT: V 771 MET cc_start: 0.6193 (ptp) cc_final: 0.5745 (mpp) REVERT: W 1039 LEU cc_start: 0.8770 (mp) cc_final: 0.8361 (pp) REVERT: W 1055 MET cc_start: 0.9365 (mmp) cc_final: 0.9111 (mmm) REVERT: X 771 MET cc_start: 0.1789 (ptt) cc_final: 0.1545 (ptt) REVERT: X 947 MET cc_start: 0.8935 (mtt) cc_final: 0.8686 (mmt) REVERT: Y 800 MET cc_start: 0.2941 (mmp) cc_final: 0.2211 (mmp) REVERT: Z 814 MET cc_start: 0.8446 (ppp) cc_final: 0.8238 (ppp) REVERT: Z 1055 MET cc_start: 0.8681 (ptp) cc_final: 0.8087 (ptp) outliers start: 3 outliers final: 0 residues processed: 441 average time/residue: 1.2145 time to fit residues: 967.9176 Evaluate side-chains 410 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 409 time to evaluate : 12.094 ------------------------------------------------------------------------------- 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: 50.0000 chunk 1643 optimal weight: 20.0000 chunk 360 optimal weight: 0.5980 chunk 1071 optimal weight: 6.9990 chunk 450 optimal weight: 6.9990 chunk 1826 optimal weight: 9.9990 chunk 1516 optimal weight: 30.0000 chunk 845 optimal weight: 9.9990 chunk 151 optimal weight: 9.9990 chunk 604 optimal weight: 8.9990 chunk 958 optimal weight: 30.0000 overall best weight: 6.7188 ------------------------------------------------------------------------------- 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 472 GLN a 942 ASN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1053 GLN A ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 322 GLN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 HIS ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1023 ASN b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 452 HIS ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 901 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 986 GLN ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1047 HIS G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 680 ASN I 725 HIS ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 469 GLN L 680 ASN ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 460 HIS ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 147 GLN ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 ASN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 322 GLN ** P 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN R 322 GLN ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 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** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 861 HIS U 942 ASN U 952 HIS ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 942 ASN ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1069 GLN ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 890 GLN ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 890 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7870 moved from start: 0.5656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 148956 Z= 0.301 Angle : 0.690 13.468 202158 Z= 0.358 Chirality : 0.044 0.270 22018 Planarity : 0.005 0.063 26890 Dihedral : 5.952 102.246 21426 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 21.85 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.90 % Favored : 91.09 % Rotamer: Outliers : 0.10 % Allowed : 2.12 % Favored : 97.78 % 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: -2.32 (0.06), residues: 18976 helix: -0.62 (0.10), residues: 2624 sheet: -2.05 (0.08), residues: 3888 loop : -1.62 (0.05), residues: 12464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP D 974 HIS 0.010 0.002 HIS M 316 PHE 0.029 0.002 PHE M 97 TYR 0.032 0.002 TYR F 694 ARG 0.007 0.001 ARG U 816 *********************** 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 433 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 432 time to evaluate : 12.359 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 50 MET cc_start: 0.9422 (mpp) cc_final: 0.9214 (mpp) REVERT: A 217 MET cc_start: 0.4500 (tpt) cc_final: 0.3081 (tpp) REVERT: A 299 MET cc_start: 0.8623 (tmm) cc_final: 0.8228 (tmm) REVERT: A 320 MET cc_start: 0.9239 (pmm) cc_final: 0.8941 (pmm) REVERT: A 695 MET cc_start: 0.8131 (mmp) cc_final: 0.7409 (mmm) REVERT: a 771 MET cc_start: 0.7305 (mmp) cc_final: 0.6608 (mmp) REVERT: a 800 MET cc_start: 0.8819 (mmt) cc_final: 0.8401 (mmt) REVERT: a 872 MET cc_start: 0.7945 (ttp) cc_final: 0.7224 (tmm) REVERT: a 947 MET cc_start: 0.8104 (tpp) cc_final: 0.6478 (tpp) REVERT: a 1055 MET cc_start: 0.9374 (pmm) cc_final: 0.9148 (pmm) REVERT: B 217 MET cc_start: 0.2436 (mmp) cc_final: 0.1574 (mtm) REVERT: B 466 MET cc_start: 0.9274 (ppp) cc_final: 0.8698 (ppp) REVERT: B 500 MET cc_start: 0.8588 (mmp) cc_final: 0.7704 (mmm) REVERT: B 576 MET cc_start: 0.9375 (mmm) cc_final: 0.8580 (mmm) REVERT: B 695 MET cc_start: 0.8864 (mmp) cc_final: 0.8280 (mmm) REVERT: b 771 MET cc_start: 0.6133 (ptt) cc_final: 0.5744 (ptt) REVERT: b 872 MET cc_start: 0.8418 (mpp) cc_final: 0.7342 (mpp) REVERT: b 1051 MET cc_start: 0.9247 (tmm) cc_final: 0.8848 (tpp) REVERT: b 1055 MET cc_start: 0.9365 (mmt) cc_final: 0.8892 (mmm) REVERT: c 802 MET cc_start: 0.0904 (mmm) cc_final: 0.0692 (mmt) REVERT: c 814 MET cc_start: 0.6567 (ptm) cc_final: 0.6209 (ptm) REVERT: D 771 MET cc_start: 0.8116 (ptt) cc_final: 0.7783 (pmm) REVERT: D 800 MET cc_start: 0.7735 (mmp) cc_final: 0.6949 (mmp) REVERT: D 872 MET cc_start: 0.5578 (ttt) cc_final: 0.5290 (ttt) REVERT: D 947 MET cc_start: 0.8425 (ptm) cc_final: 0.7448 (ptt) REVERT: d 872 MET cc_start: 0.5492 (tpp) cc_final: 0.3923 (ttt) REVERT: d 1051 MET cc_start: 0.8976 (tpt) cc_final: 0.8642 (tpt) REVERT: E 50 MET cc_start: 0.8884 (mmp) cc_final: 0.8315 (mmp) REVERT: E 466 MET cc_start: 0.9682 (ttm) cc_final: 0.9138 (tpp) REVERT: E 500 MET cc_start: 0.8622 (mmp) cc_final: 0.6550 (mmp) REVERT: E 695 MET cc_start: 0.8754 (mmp) cc_final: 0.8178 (mmp) REVERT: e 800 MET cc_start: 0.2702 (mmp) cc_final: 0.1668 (mmp) REVERT: e 872 MET cc_start: 0.6242 (mpp) cc_final: 0.5759 (mtm) REVERT: F 466 MET cc_start: 0.9199 (tmm) cc_final: 0.8857 (tmm) REVERT: F 500 MET cc_start: 0.8111 (mmp) cc_final: 0.6928 (mmm) REVERT: F 736 MET cc_start: 0.9250 (mmm) cc_final: 0.8992 (tpp) REVERT: F 740 MET cc_start: 0.6747 (tpp) cc_final: 0.6516 (tpp) REVERT: f 1035 ARG cc_start: 0.8577 (tpm170) cc_final: 0.7619 (ptp90) REVERT: f 1055 MET cc_start: -0.2635 (mtt) cc_final: -0.3085 (tpt) REVERT: f 1137 GLU cc_start: 0.9002 (tt0) cc_final: 0.8645 (pm20) REVERT: G 50 MET cc_start: 0.8745 (mmp) cc_final: 0.8147 (mmm) REVERT: G 174 MET cc_start: 0.9230 (mmp) cc_final: 0.8514 (mmm) REVERT: G 217 MET cc_start: 0.7177 (tmm) cc_final: 0.6802 (tmm) REVERT: G 280 MET cc_start: 0.8974 (tmm) cc_final: 0.8326 (tmm) REVERT: G 299 MET cc_start: 0.9284 (ppp) cc_final: 0.8895 (ppp) REVERT: G 466 MET cc_start: 0.9467 (tpt) cc_final: 0.8596 (tmm) REVERT: G 576 MET cc_start: 0.8769 (mmp) cc_final: 0.7945 (mmp) REVERT: H 576 MET cc_start: 0.7858 (mmm) cc_final: 0.7396 (tpp) REVERT: H 695 MET cc_start: 0.9150 (mmp) cc_final: 0.8394 (mmm) REVERT: H 728 MET cc_start: 0.9438 (tmm) cc_final: 0.9227 (tmm) REVERT: I 111 MET cc_start: 0.6877 (tmm) cc_final: 0.6325 (tpp) REVERT: I 299 MET cc_start: 0.8613 (pmm) cc_final: 0.8330 (pmm) REVERT: I 500 MET cc_start: 0.9049 (mmp) cc_final: 0.8807 (mmm) REVERT: I 576 MET cc_start: 0.8463 (mtp) cc_final: 0.7301 (ttp) REVERT: I 740 MET cc_start: 0.8600 (mmp) cc_final: 0.8012 (tpp) REVERT: J 78 ASN cc_start: 0.8929 (p0) cc_final: 0.8726 (m-40) REVERT: K 111 MET cc_start: 0.4341 (ttp) cc_final: 0.3255 (mmm) REVERT: K 695 MET cc_start: 0.3747 (ppp) cc_final: 0.3356 (ptt) REVERT: L 111 MET cc_start: 0.9573 (tpt) cc_final: 0.9305 (tpt) REVERT: L 174 MET cc_start: 0.8035 (mmp) cc_final: 0.7518 (mmm) REVERT: L 280 MET cc_start: 0.8488 (ttt) cc_final: 0.7544 (ptm) REVERT: L 466 MET cc_start: 0.9534 (ttm) cc_final: 0.8973 (tmm) REVERT: L 500 MET cc_start: 0.7686 (mmm) cc_final: 0.6835 (mmm) REVERT: L 695 MET cc_start: 0.8736 (tpt) cc_final: 0.8322 (tpp) REVERT: M 50 MET cc_start: 0.8965 (mmp) cc_final: 0.8391 (mmp) REVERT: M 280 MET cc_start: 0.8346 (tmm) cc_final: 0.8128 (tmm) REVERT: M 299 MET cc_start: 0.9549 (ptp) cc_final: 0.8956 (pmm) REVERT: M 576 MET cc_start: 0.9751 (mmm) cc_final: 0.9537 (mmm) REVERT: M 695 MET cc_start: 0.9088 (mmp) cc_final: 0.8280 (mmm) REVERT: N 50 MET cc_start: 0.8441 (mmp) cc_final: 0.8148 (mmp) REVERT: N 280 MET cc_start: 0.8230 (tmm) cc_final: 0.7946 (tmm) REVERT: N 736 MET cc_start: 0.5940 (mmm) cc_final: 0.5479 (tpp) REVERT: O 576 MET cc_start: 0.2495 (mmm) cc_final: 0.1845 (tpp) REVERT: P 299 MET cc_start: 0.6755 (mpp) cc_final: 0.6455 (mtm) REVERT: P 695 MET cc_start: 0.5592 (mmt) cc_final: 0.5018 (tmm) REVERT: Q 111 MET cc_start: 0.3280 (ttp) cc_final: 0.2547 (tpp) REVERT: Q 320 MET cc_start: -0.0175 (ppp) cc_final: -0.1473 (mtt) REVERT: Q 695 MET cc_start: 0.8963 (mmp) cc_final: 0.8738 (mmm) REVERT: R 50 MET cc_start: 0.4094 (mpp) cc_final: 0.3629 (mtt) REVERT: R 111 MET cc_start: 0.6617 (ttt) cc_final: 0.5540 (mmm) REVERT: R 320 MET cc_start: 0.1042 (ppp) cc_final: -0.0733 (tpt) REVERT: R 500 MET cc_start: -0.1358 (mtm) cc_final: -0.2096 (ptt) REVERT: S 771 MET cc_start: 0.7914 (mtt) cc_final: 0.7278 (mtt) REVERT: S 1051 MET cc_start: 0.9340 (tmm) cc_final: 0.9131 (tmm) REVERT: S 1055 MET cc_start: 0.8901 (tpp) cc_final: 0.8352 (tpp) REVERT: T 771 MET cc_start: 0.7900 (mmt) cc_final: 0.7308 (mmt) REVERT: T 1051 MET cc_start: 0.9299 (tmm) cc_final: 0.8772 (tmm) REVERT: U 872 MET cc_start: 0.8399 (tmm) cc_final: 0.7938 (tmm) REVERT: U 1039 LEU cc_start: 0.8683 (pp) cc_final: 0.8370 (mp) REVERT: V 771 MET cc_start: 0.6101 (ptp) cc_final: 0.5436 (mpp) REVERT: V 814 MET cc_start: 0.8692 (pmm) cc_final: 0.8484 (pmm) REVERT: W 814 MET cc_start: 0.8330 (ptp) cc_final: 0.8081 (ptp) REVERT: X 771 MET cc_start: 0.1606 (ptt) cc_final: 0.1330 (ptt) REVERT: Y 800 MET cc_start: 0.0696 (mmp) cc_final: 0.0106 (mmp) REVERT: Z 814 MET cc_start: 0.9025 (ppp) cc_final: 0.8634 (ppp) REVERT: Z 1055 MET cc_start: 0.8989 (ptp) cc_final: 0.8362 (ptp) outliers start: 1 outliers final: 0 residues processed: 433 average time/residue: 1.1872 time to fit residues: 932.5961 Evaluate side-chains 401 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 401 time to evaluate : 12.293 ------------------------------------------------------------------------------- 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: 40.0000 chunk 205 optimal weight: 1.9990 chunk 1040 optimal weight: 0.0030 chunk 1333 optimal weight: 8.9990 chunk 1033 optimal weight: 10.0000 chunk 1537 optimal weight: 7.9990 chunk 1020 optimal weight: 4.9990 chunk 1819 optimal weight: 9.9990 chunk 1138 optimal weight: 10.0000 chunk 1109 optimal weight: 0.6980 chunk 840 optimal weight: 10.0000 overall best weight: 3.1396 ------------------------------------------------------------------------------- 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** ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 104 GLN ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 793 GLN ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1023 ASN b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 104 GLN ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e1072 ASN ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 431 GLN ** M 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN N 226 GLN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 469 GLN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 890 GLN ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 793 GLN ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 874 HIS ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 0.5748 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 148956 Z= 0.193 Angle : 0.615 8.887 202158 Z= 0.313 Chirality : 0.043 0.216 22018 Planarity : 0.004 0.053 26890 Dihedral : 5.561 102.790 21426 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 17.86 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.93 % Favored : 92.06 % Rotamer: Outliers : 0.10 % Allowed : 1.27 % Favored : 98.64 % 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: -2.10 (0.06), residues: 18976 helix: -0.43 (0.10), residues: 2736 sheet: -1.90 (0.08), residues: 3744 loop : -1.49 (0.06), residues: 12496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP U 974 HIS 0.012 0.001 HIS W 916 PHE 0.024 0.001 PHE M 97 TYR 0.016 0.001 TYR C1146 ARG 0.005 0.000 ARG C 945 *********************** 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 427 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 427 time to evaluate : 12.525 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: A 50 MET cc_start: 0.9432 (mpp) cc_final: 0.9177 (mpp) REVERT: A 174 MET cc_start: 0.8273 (mmm) cc_final: 0.7136 (mmm) REVERT: A 217 MET cc_start: 0.4569 (tpt) cc_final: 0.2940 (tpp) REVERT: A 320 MET cc_start: 0.9120 (pmm) cc_final: 0.8887 (pmm) REVERT: a 771 MET cc_start: 0.7301 (mmp) cc_final: 0.6625 (mmp) REVERT: a 872 MET cc_start: 0.7832 (ttp) cc_final: 0.7242 (tmm) REVERT: a 947 MET cc_start: 0.7828 (tpp) cc_final: 0.6155 (tpp) REVERT: B 50 MET cc_start: 0.9222 (mmp) cc_final: 0.9010 (mmm) REVERT: B 217 MET cc_start: 0.3327 (mmp) cc_final: 0.2351 (mtt) REVERT: B 466 MET cc_start: 0.9294 (ppp) cc_final: 0.8952 (ppp) REVERT: B 500 MET cc_start: 0.9032 (mmp) cc_final: 0.7942 (mmm) REVERT: B 576 MET cc_start: 0.9320 (mmm) cc_final: 0.8449 (mmm) REVERT: B 695 MET cc_start: 0.8810 (mmp) cc_final: 0.8263 (mmm) REVERT: B 736 MET cc_start: 0.8614 (mmm) cc_final: 0.8343 (mmm) REVERT: b 771 MET cc_start: 0.6200 (ptt) cc_final: 0.5815 (ptt) REVERT: b 872 MET cc_start: 0.8309 (mpp) cc_final: 0.7223 (mpp) REVERT: b 1055 MET cc_start: 0.9345 (mmt) cc_final: 0.8979 (mmt) REVERT: D 800 MET cc_start: 0.8144 (mmp) cc_final: 0.7255 (mmp) REVERT: D 947 MET cc_start: 0.7441 (ptm) cc_final: 0.6743 (ptt) REVERT: d 872 MET cc_start: 0.5110 (tpp) cc_final: 0.4425 (tpp) REVERT: E 50 MET cc_start: 0.9059 (mmp) cc_final: 0.8516 (mmp) REVERT: E 466 MET cc_start: 0.9678 (ttm) cc_final: 0.9153 (tpp) REVERT: E 500 MET cc_start: 0.8872 (mmp) cc_final: 0.7339 (mmp) REVERT: E 695 MET cc_start: 0.8693 (mmp) cc_final: 0.8223 (mmm) REVERT: e 771 MET cc_start: 0.2479 (mtp) cc_final: 0.2267 (ttm) REVERT: e 800 MET cc_start: 0.2746 (mmp) cc_final: 0.1741 (mmp) REVERT: e 872 MET cc_start: 0.6284 (mpp) cc_final: 0.5833 (mtm) REVERT: F 174 MET cc_start: 0.8806 (mmp) cc_final: 0.8453 (tpp) REVERT: F 466 MET cc_start: 0.9247 (tmm) cc_final: 0.8886 (tmm) REVERT: F 500 MET cc_start: 0.8056 (mmp) cc_final: 0.6832 (mmp) REVERT: F 695 MET cc_start: 0.9014 (mmm) cc_final: 0.7731 (mmm) REVERT: F 736 MET cc_start: 0.9199 (mmm) cc_final: 0.8802 (mmm) REVERT: f 1035 ARG cc_start: 0.8578 (tpm170) cc_final: 0.7598 (ptp90) REVERT: f 1055 MET cc_start: -0.3226 (mtt) cc_final: -0.3606 (tpt) REVERT: f 1137 GLU cc_start: 0.8829 (tt0) cc_final: 0.8620 (pm20) REVERT: G 50 MET cc_start: 0.8891 (mmp) cc_final: 0.8359 (mmm) REVERT: G 174 MET cc_start: 0.9224 (mmp) cc_final: 0.8544 (mmm) REVERT: G 217 MET cc_start: 0.7005 (tmm) cc_final: 0.6681 (tmm) REVERT: G 280 MET cc_start: 0.8966 (tmm) cc_final: 0.8249 (tmm) REVERT: G 299 MET cc_start: 0.9121 (ppp) cc_final: 0.8413 (ppp) REVERT: G 466 MET cc_start: 0.9431 (tpt) cc_final: 0.8558 (tmm) REVERT: G 576 MET cc_start: 0.8608 (mmp) cc_final: 0.7820 (mmp) REVERT: G 728 MET cc_start: 0.9213 (tmm) cc_final: 0.8960 (tmm) REVERT: G 740 MET cc_start: 0.8536 (mmp) cc_final: 0.7561 (tmm) REVERT: H 299 MET cc_start: 0.4452 (ppp) cc_final: 0.4025 (ppp) REVERT: H 500 MET cc_start: 0.9342 (tpt) cc_final: 0.9139 (tpp) REVERT: H 695 MET cc_start: 0.8638 (mmp) cc_final: 0.8093 (mmm) REVERT: H 740 MET cc_start: 0.8979 (mmp) cc_final: 0.7330 (tmm) REVERT: I 111 MET cc_start: 0.6853 (tmm) cc_final: 0.6257 (tpp) REVERT: I 299 MET cc_start: 0.8665 (pmm) cc_final: 0.8340 (pmm) REVERT: I 500 MET cc_start: 0.9044 (mmp) cc_final: 0.8603 (mmm) REVERT: I 728 MET cc_start: 0.9505 (tpt) cc_final: 0.9256 (tpt) REVERT: I 740 MET cc_start: 0.8303 (mmp) cc_final: 0.7707 (tpp) REVERT: K 111 MET cc_start: 0.4347 (ttp) cc_final: 0.3486 (tpt) REVERT: K 576 MET cc_start: 0.1656 (ptt) cc_final: 0.0370 (tmm) REVERT: K 695 MET cc_start: 0.3771 (ppp) cc_final: 0.3383 (ptt) REVERT: L 174 MET cc_start: 0.7973 (mmp) cc_final: 0.7502 (mmm) REVERT: L 280 MET cc_start: 0.8371 (ttt) cc_final: 0.7354 (ptm) REVERT: L 466 MET cc_start: 0.9483 (ttm) cc_final: 0.8923 (tmm) REVERT: L 500 MET cc_start: 0.7542 (mmm) cc_final: 0.6649 (mmm) REVERT: M 50 MET cc_start: 0.8897 (mmp) cc_final: 0.8367 (mmp) REVERT: M 320 MET cc_start: 0.7293 (pmm) cc_final: 0.6783 (pmm) REVERT: M 500 MET cc_start: 0.8918 (mmm) cc_final: 0.8700 (mmp) REVERT: M 576 MET cc_start: 0.9757 (mmm) cc_final: 0.9537 (mmm) REVERT: M 695 MET cc_start: 0.9069 (mmp) cc_final: 0.8192 (mmm) REVERT: N 50 MET cc_start: 0.8502 (mmp) cc_final: 0.7900 (mmp) REVERT: N 280 MET cc_start: 0.8291 (tmm) cc_final: 0.8065 (tmm) REVERT: O 50 MET cc_start: 0.8200 (mmm) cc_final: 0.7958 (mmm) REVERT: O 111 MET cc_start: 0.8322 (tmm) cc_final: 0.7674 (tpp) REVERT: O 576 MET cc_start: 0.2030 (mmm) cc_final: 0.1382 (tpp) REVERT: O 736 MET cc_start: -0.0140 (tpt) cc_final: -0.0773 (mmm) REVERT: P 111 MET cc_start: 0.8802 (ttt) cc_final: 0.8558 (tpp) REVERT: P 299 MET cc_start: 0.6716 (mpp) cc_final: 0.6420 (mtm) REVERT: P 695 MET cc_start: 0.5526 (mmt) cc_final: 0.4965 (tmm) REVERT: Q 111 MET cc_start: 0.3334 (ttp) cc_final: 0.2593 (tpp) REVERT: Q 320 MET cc_start: -0.0078 (ppp) cc_final: -0.1415 (mtt) REVERT: Q 695 MET cc_start: 0.8921 (mmp) cc_final: 0.8699 (mmm) REVERT: R 50 MET cc_start: 0.4411 (mpp) cc_final: 0.3988 (mtm) REVERT: R 111 MET cc_start: 0.6601 (ttt) cc_final: 0.5526 (mmm) REVERT: R 320 MET cc_start: 0.0984 (ppp) cc_final: -0.0793 (tpt) REVERT: R 500 MET cc_start: -0.1576 (mtm) cc_final: -0.2335 (ptt) REVERT: R 582 GLU cc_start: 0.3284 (mp0) cc_final: 0.2615 (pm20) REVERT: R 740 MET cc_start: 0.2651 (tpt) cc_final: 0.2395 (tpt) REVERT: S 771 MET cc_start: 0.8128 (mtt) cc_final: 0.7313 (mtt) REVERT: S 1051 MET cc_start: 0.9332 (tmm) cc_final: 0.9120 (tmm) REVERT: S 1055 MET cc_start: 0.8837 (tpp) cc_final: 0.8304 (tpp) REVERT: U 814 MET cc_start: 0.9394 (ttp) cc_final: 0.8969 (ttp) REVERT: U 1039 LEU cc_start: 0.8599 (pp) cc_final: 0.8242 (mp) REVERT: V 771 MET cc_start: 0.6216 (ptp) cc_final: 0.5563 (mpp) REVERT: V 814 MET cc_start: 0.8716 (pmm) cc_final: 0.8468 (pmm) REVERT: W 800 MET cc_start: 0.8513 (mmp) cc_final: 0.7814 (mmp) REVERT: W 814 MET cc_start: 0.8297 (ptp) cc_final: 0.7979 (ptp) REVERT: W 1055 MET cc_start: 0.9359 (mmp) cc_final: 0.9013 (mmm) REVERT: X 947 MET cc_start: 0.8934 (mmt) cc_final: 0.8713 (mmt) REVERT: Y 800 MET cc_start: 0.0642 (mmp) cc_final: 0.0054 (mmp) REVERT: Z 814 MET cc_start: 0.9076 (ppp) cc_final: 0.8721 (ppp) REVERT: Z 1055 MET cc_start: 0.8884 (ptp) cc_final: 0.8206 (ptp) outliers start: 0 outliers final: 0 residues processed: 427 average time/residue: 1.2652 time to fit residues: 979.1734 Evaluate side-chains 405 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 405 time to evaluate : 12.307 ------------------------------------------------------------------------------- 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: 10.0000 chunk 726 optimal weight: 8.9990 chunk 1086 optimal weight: 10.0000 chunk 548 optimal weight: 7.9990 chunk 357 optimal weight: 0.0470 chunk 352 optimal weight: 0.4980 chunk 1156 optimal weight: 1.9990 chunk 1239 optimal weight: 50.0000 chunk 899 optimal weight: 7.9990 chunk 169 optimal weight: 5.9990 chunk 1430 optimal weight: 50.0000 overall best weight: 3.3084 ------------------------------------------------------------------------------- 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 472 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 499 GLN ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 890 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1047 HIS G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 99 ASN ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 890 GLN ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 793 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W1109 HIS ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 890 GLN ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y1174 HIS ** Z 861 HIS ** 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 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7849 moved from start: 0.5968 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 148956 Z= 0.198 Angle : 0.612 9.002 202158 Z= 0.311 Chirality : 0.043 0.179 22018 Planarity : 0.004 0.086 26890 Dihedral : 5.462 104.012 21426 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 17.90 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.13 % Favored : 91.86 % Rotamer: Outliers : 0.10 % Allowed : 1.06 % Favored : 98.84 % 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: -1.97 (0.06), residues: 18976 helix: -0.33 (0.10), residues: 2720 sheet: -1.85 (0.09), residues: 3584 loop : -1.41 (0.05), residues: 12672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP D 974 HIS 0.008 0.001 HIS Y1109 PHE 0.025 0.001 PHE E 97 TYR 0.019 0.001 TYR E 710 ARG 0.009 0.000 ARG T 820 *********************** 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 426 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 426 time to evaluate : 12.404 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: A 50 MET cc_start: 0.9422 (mpp) cc_final: 0.9182 (mpp) REVERT: A 174 MET cc_start: 0.8341 (mmm) cc_final: 0.7363 (mmm) REVERT: A 217 MET cc_start: 0.4474 (tpt) cc_final: 0.2718 (tpt) REVERT: A 695 MET cc_start: 0.8341 (mmp) cc_final: 0.7915 (mmm) REVERT: a 771 MET cc_start: 0.7290 (mmp) cc_final: 0.6654 (mmp) REVERT: a 872 MET cc_start: 0.7862 (ttp) cc_final: 0.7192 (tmm) REVERT: a 947 MET cc_start: 0.7880 (tpp) cc_final: 0.6192 (tpp) REVERT: a 1051 MET cc_start: 0.8493 (tpt) cc_final: 0.7940 (tpt) REVERT: a 1055 MET cc_start: 0.9453 (pmm) cc_final: 0.8178 (pmm) REVERT: B 50 MET cc_start: 0.9095 (mmp) cc_final: 0.8662 (mmm) REVERT: B 217 MET cc_start: 0.3129 (mmp) cc_final: 0.2185 (mtm) REVERT: B 466 MET cc_start: 0.9296 (ppp) cc_final: 0.8942 (ppp) REVERT: B 500 MET cc_start: 0.9050 (mmp) cc_final: 0.7934 (mmm) REVERT: B 576 MET cc_start: 0.9320 (mmm) cc_final: 0.8432 (mmm) REVERT: B 695 MET cc_start: 0.8918 (mmp) cc_final: 0.8337 (mmm) REVERT: b 771 MET cc_start: 0.6329 (ptt) cc_final: 0.5968 (ptt) REVERT: b 872 MET cc_start: 0.8350 (mpp) cc_final: 0.7238 (mpp) REVERT: b 1051 MET cc_start: 0.9702 (pmm) cc_final: 0.9502 (pmm) REVERT: b 1055 MET cc_start: 0.9358 (mmt) cc_final: 0.8940 (mmt) REVERT: D 800 MET cc_start: 0.8135 (mmp) cc_final: 0.7278 (mmp) REVERT: D 1055 MET cc_start: 0.9232 (mtt) cc_final: 0.8886 (ptp) REVERT: d 872 MET cc_start: 0.4938 (tpp) cc_final: 0.4257 (tpp) REVERT: E 50 MET cc_start: 0.9053 (mmp) cc_final: 0.8491 (mmp) REVERT: E 320 MET cc_start: 0.8208 (pmm) cc_final: 0.7750 (pmm) REVERT: E 466 MET cc_start: 0.9681 (ttm) cc_final: 0.9141 (tpp) REVERT: E 500 MET cc_start: 0.8534 (mmp) cc_final: 0.6426 (mmp) REVERT: E 695 MET cc_start: 0.8833 (mmp) cc_final: 0.8380 (mmm) REVERT: e 800 MET cc_start: 0.2748 (mmp) cc_final: 0.1775 (mmp) REVERT: e 872 MET cc_start: 0.6308 (mpp) cc_final: 0.5969 (mtm) REVERT: F 466 MET cc_start: 0.9245 (tmm) cc_final: 0.8884 (tmm) REVERT: F 500 MET cc_start: 0.7870 (mmp) cc_final: 0.6558 (mmp) REVERT: F 576 MET cc_start: 0.9446 (mmm) cc_final: 0.8726 (mmm) REVERT: F 736 MET cc_start: 0.9114 (mmm) cc_final: 0.8735 (mmm) REVERT: f 872 MET cc_start: 0.6774 (pmm) cc_final: 0.6021 (ptp) REVERT: f 1035 ARG cc_start: 0.8595 (tpm170) cc_final: 0.7592 (ptp90) REVERT: f 1055 MET cc_start: -0.3244 (mtt) cc_final: -0.3626 (tpt) REVERT: f 1137 GLU cc_start: 0.8698 (tt0) cc_final: 0.8410 (pm20) REVERT: G 50 MET cc_start: 0.8866 (mmp) cc_final: 0.8301 (mmm) REVERT: G 174 MET cc_start: 0.9219 (mmp) cc_final: 0.8595 (mmm) REVERT: G 217 MET cc_start: 0.7063 (tmm) cc_final: 0.6760 (tmm) REVERT: G 280 MET cc_start: 0.8975 (tmm) cc_final: 0.8237 (tmm) REVERT: G 299 MET cc_start: 0.9120 (ppp) cc_final: 0.8421 (ppp) REVERT: G 466 MET cc_start: 0.9474 (tpt) cc_final: 0.8625 (tmm) REVERT: G 576 MET cc_start: 0.8710 (mmp) cc_final: 0.7892 (mmp) REVERT: G 728 MET cc_start: 0.9169 (tmm) cc_final: 0.8733 (tmm) REVERT: H 500 MET cc_start: 0.8917 (tpt) cc_final: 0.8675 (tpp) REVERT: H 576 MET cc_start: 0.6465 (tpp) cc_final: 0.5840 (tpp) REVERT: H 695 MET cc_start: 0.8694 (mmp) cc_final: 0.8128 (mmm) REVERT: H 740 MET cc_start: 0.8965 (mmp) cc_final: 0.7408 (tmm) REVERT: I 111 MET cc_start: 0.6790 (tmm) cc_final: 0.6232 (tpp) REVERT: I 299 MET cc_start: 0.8659 (pmm) cc_final: 0.8301 (pmm) REVERT: I 500 MET cc_start: 0.9016 (mmp) cc_final: 0.8563 (mmm) REVERT: I 576 MET cc_start: 0.8266 (ttm) cc_final: 0.7211 (ttm) REVERT: I 740 MET cc_start: 0.8236 (mmp) cc_final: 0.7682 (tpp) REVERT: K 111 MET cc_start: 0.4404 (ttp) cc_final: 0.3539 (tpt) REVERT: K 320 MET cc_start: -0.0437 (tmm) cc_final: -0.0867 (tmm) REVERT: K 576 MET cc_start: -0.3191 (ptt) cc_final: -0.3896 (tmm) REVERT: L 174 MET cc_start: 0.7999 (mmp) cc_final: 0.7548 (mmm) REVERT: L 280 MET cc_start: 0.8376 (ttt) cc_final: 0.7375 (ptm) REVERT: L 466 MET cc_start: 0.9478 (ttm) cc_final: 0.8871 (tmm) REVERT: L 500 MET cc_start: 0.7631 (mmm) cc_final: 0.6730 (mmm) REVERT: M 50 MET cc_start: 0.8920 (mmp) cc_final: 0.8362 (mmp) REVERT: M 320 MET cc_start: 0.7260 (pmm) cc_final: 0.6819 (pmm) REVERT: M 500 MET cc_start: 0.8869 (mmm) cc_final: 0.8517 (mmp) REVERT: M 576 MET cc_start: 0.9747 (mmm) cc_final: 0.9526 (mmm) REVERT: M 695 MET cc_start: 0.9060 (mmp) cc_final: 0.8210 (mmm) REVERT: N 50 MET cc_start: 0.8505 (mmp) cc_final: 0.7901 (mmp) REVERT: N 280 MET cc_start: 0.8257 (tmm) cc_final: 0.8049 (tmm) REVERT: O 111 MET cc_start: 0.8353 (tmm) cc_final: 0.7715 (tpp) REVERT: O 576 MET cc_start: 0.1601 (mmm) cc_final: 0.1277 (tpp) REVERT: O 736 MET cc_start: -0.0101 (tpt) cc_final: -0.0747 (mmm) REVERT: P 111 MET cc_start: 0.8815 (ttt) cc_final: 0.8547 (tpp) REVERT: P 299 MET cc_start: 0.6681 (mpp) cc_final: 0.6388 (mtm) REVERT: P 320 MET cc_start: 0.8415 (mmp) cc_final: 0.8166 (mmm) REVERT: P 695 MET cc_start: 0.5514 (mmt) cc_final: 0.4974 (tmm) REVERT: Q 111 MET cc_start: 0.3381 (ttp) cc_final: 0.2636 (tpp) REVERT: Q 320 MET cc_start: -0.0098 (ppp) cc_final: -0.1418 (mtt) REVERT: Q 695 MET cc_start: 0.8913 (mmp) cc_final: 0.8685 (mmm) REVERT: R 111 MET cc_start: 0.6593 (ttt) cc_final: 0.5518 (mmm) REVERT: R 320 MET cc_start: 0.0931 (ppp) cc_final: -0.0845 (tpt) REVERT: R 500 MET cc_start: -0.1652 (mtm) cc_final: -0.2398 (ptt) REVERT: S 771 MET cc_start: 0.8053 (mtt) cc_final: 0.7280 (mtt) REVERT: S 1051 MET cc_start: 0.9336 (tmm) cc_final: 0.9131 (tmm) REVERT: S 1055 MET cc_start: 0.8829 (tpp) cc_final: 0.8318 (tpp) REVERT: T 1051 MET cc_start: 0.9151 (tmm) cc_final: 0.8800 (tmm) REVERT: U 814 MET cc_start: 0.8863 (ttp) cc_final: 0.8606 (ttp) REVERT: V 771 MET cc_start: 0.6265 (ptp) cc_final: 0.5592 (mpp) REVERT: V 814 MET cc_start: 0.8727 (pmm) cc_final: 0.8479 (pmm) REVERT: V 1055 MET cc_start: 0.7644 (tmm) cc_final: 0.7379 (tmm) REVERT: W 800 MET cc_start: 0.8533 (mmp) cc_final: 0.7868 (mmp) REVERT: W 1055 MET cc_start: 0.9369 (mmp) cc_final: 0.9020 (mmm) REVERT: Y 800 MET cc_start: 0.0681 (mmp) cc_final: 0.0076 (mmp) REVERT: Z 814 MET cc_start: 0.9094 (ppp) cc_final: 0.8727 (ppp) REVERT: Z 1055 MET cc_start: 0.8889 (ptp) cc_final: 0.8583 (ptm) outliers start: 0 outliers final: 0 residues processed: 426 average time/residue: 1.1984 time to fit residues: 924.7671 Evaluate side-chains 407 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 407 time to evaluate : 12.062 ------------------------------------------------------------------------------- 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: 7.9990 chunk 1743 optimal weight: 4.9990 chunk 1590 optimal weight: 4.9990 chunk 1695 optimal weight: 10.0000 chunk 1742 optimal weight: 10.0000 chunk 1020 optimal weight: 9.9990 chunk 738 optimal weight: 50.0000 chunk 1331 optimal weight: 8.9990 chunk 520 optimal weight: 8.9990 chunk 1532 optimal weight: 10.0000 chunk 1603 optimal weight: 5.9990 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 107 GLN ** A 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 189 ASN ** A 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 469 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 198 GLN ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1023 ASN b1188 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 986 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 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** ** d1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 469 GLN ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f1047 HIS G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 393 GLN ** G 526 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 452 HIS H 469 GLN ** I 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 431 GLN ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 99 ASN ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 484 HIS ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S1188 GLN ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 861 HIS T 890 GLN T 986 GLN ** T1174 HIS ** 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** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 861 HIS W 916 HIS W 952 HIS ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** W1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 832 GLN ** Y 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 901 ASN ** Y1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 852 GLN ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 986 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.6583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 148956 Z= 0.315 Angle : 0.709 9.569 202158 Z= 0.365 Chirality : 0.044 0.198 22018 Planarity : 0.005 0.065 26890 Dihedral : 5.902 105.049 21426 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 24.27 Ramachandran Plot: Outliers : 0.02 % Allowed : 9.84 % Favored : 90.14 % Rotamer: Outliers : 0.10 % Allowed : 0.70 % Favored : 99.20 % 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: -2.06 (0.06), residues: 18976 helix: -0.42 (0.10), residues: 2608 sheet: -1.80 (0.09), residues: 3552 loop : -1.49 (0.05), residues: 12816 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP D 974 HIS 0.011 0.002 HIS E 737 PHE 0.037 0.002 PHE M 97 TYR 0.034 0.002 TYR E 185 ARG 0.010 0.001 ARG D 945 *********************** 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 428 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 427 time to evaluate : 12.507 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 217 MET cc_start: 0.4953 (tpt) cc_final: 0.3215 (tpt) REVERT: A 280 MET cc_start: 0.8012 (tmm) cc_final: 0.7220 (tmm) REVERT: A 320 MET cc_start: 0.9365 (pmm) cc_final: 0.9025 (pmm) REVERT: A 500 MET cc_start: 0.8014 (mmp) cc_final: 0.7805 (mmp) REVERT: A 576 MET cc_start: 0.9451 (mmm) cc_final: 0.8962 (mmm) REVERT: A 695 MET cc_start: 0.7950 (mmp) cc_final: 0.7379 (mmm) REVERT: a 947 MET cc_start: 0.8212 (tpp) cc_final: 0.6490 (tpp) REVERT: a 1051 MET cc_start: 0.8606 (tpt) cc_final: 0.8088 (tpt) REVERT: a 1055 MET cc_start: 0.9478 (pmm) cc_final: 0.8397 (pmm) REVERT: B 111 MET cc_start: 0.9308 (tpt) cc_final: 0.9094 (tpt) REVERT: B 198 GLN cc_start: 0.9553 (OUTLIER) cc_final: 0.9293 (pp30) REVERT: B 217 MET cc_start: 0.3376 (mmp) cc_final: 0.2333 (mtm) REVERT: B 299 MET cc_start: 0.9786 (ptm) cc_final: 0.9441 (ptm) REVERT: B 466 MET cc_start: 0.9307 (ppp) cc_final: 0.8976 (ppp) REVERT: B 500 MET cc_start: 0.8654 (mmp) cc_final: 0.7740 (mmm) REVERT: B 576 MET cc_start: 0.9369 (mmm) cc_final: 0.8611 (mmm) REVERT: B 728 MET cc_start: 0.8773 (tmm) cc_final: 0.8550 (tmm) REVERT: b 771 MET cc_start: 0.5337 (ptt) cc_final: 0.5107 (ptt) REVERT: b 872 MET cc_start: 0.8610 (mpp) cc_final: 0.7451 (mpp) REVERT: b 1051 MET cc_start: 0.9623 (pmm) cc_final: 0.9377 (pmm) REVERT: b 1055 MET cc_start: 0.9357 (mmt) cc_final: 0.8964 (mmm) REVERT: D 800 MET cc_start: 0.8133 (mmp) cc_final: 0.7322 (mmp) REVERT: d 872 MET cc_start: 0.5310 (tpp) cc_final: 0.4686 (tpp) REVERT: E 50 MET cc_start: 0.8910 (mmp) cc_final: 0.8354 (mmp) REVERT: E 466 MET cc_start: 0.9683 (ttm) cc_final: 0.9138 (tpp) REVERT: E 500 MET cc_start: 0.9090 (mmp) cc_final: 0.7632 (mmp) REVERT: E 695 MET cc_start: 0.8691 (mmp) cc_final: 0.8167 (mmm) REVERT: e 800 MET cc_start: 0.2632 (mmp) cc_final: 0.1702 (mmp) REVERT: e 872 MET cc_start: 0.6285 (mpp) cc_final: 0.6000 (mtm) REVERT: F 466 MET cc_start: 0.9258 (tmm) cc_final: 0.8950 (tmm) REVERT: F 500 MET cc_start: 0.8082 (mmp) cc_final: 0.6912 (mmp) REVERT: F 576 MET cc_start: 0.9586 (mmm) cc_final: 0.8947 (mmm) REVERT: f 872 MET cc_start: 0.6548 (pmm) cc_final: 0.5914 (ptp) REVERT: f 1035 ARG cc_start: 0.8576 (tpm170) cc_final: 0.7488 (ptp90) REVERT: f 1055 MET cc_start: -0.3228 (mtt) cc_final: -0.3606 (tpt) REVERT: f 1137 GLU cc_start: 0.8640 (tt0) cc_final: 0.8390 (pm20) REVERT: G 50 MET cc_start: 0.8644 (mmp) cc_final: 0.8140 (mmm) REVERT: G 174 MET cc_start: 0.9276 (mmp) cc_final: 0.8673 (mmp) REVERT: G 217 MET cc_start: 0.7353 (tmm) cc_final: 0.7044 (tmm) REVERT: G 280 MET cc_start: 0.9050 (tmm) cc_final: 0.8412 (tmm) REVERT: G 299 MET cc_start: 0.9120 (ppp) cc_final: 0.8452 (ppp) REVERT: G 466 MET cc_start: 0.9440 (tpt) cc_final: 0.8525 (tmm) REVERT: G 576 MET cc_start: 0.8782 (mmp) cc_final: 0.8014 (mmp) REVERT: H 500 MET cc_start: 0.8878 (tpt) cc_final: 0.8579 (tpp) REVERT: H 576 MET cc_start: 0.6426 (tpp) cc_final: 0.5778 (tpp) REVERT: H 695 MET cc_start: 0.8750 (mmp) cc_final: 0.8180 (mmm) REVERT: H 740 MET cc_start: 0.8883 (mmp) cc_final: 0.7625 (tmm) REVERT: I 111 MET cc_start: 0.6707 (tmm) cc_final: 0.6282 (tpp) REVERT: I 299 MET cc_start: 0.8613 (pmm) cc_final: 0.8292 (pmm) REVERT: I 500 MET cc_start: 0.9003 (mmp) cc_final: 0.8636 (mmm) REVERT: I 576 MET cc_start: 0.8285 (ttm) cc_final: 0.7220 (ttm) REVERT: I 728 MET cc_start: 0.9529 (tpt) cc_final: 0.9209 (tpt) REVERT: K 111 MET cc_start: 0.4529 (ttp) cc_final: 0.3681 (tpt) REVERT: K 320 MET cc_start: 0.1147 (tmm) cc_final: 0.0388 (tmm) REVERT: K 576 MET cc_start: -0.3619 (ptt) cc_final: -0.4017 (ptm) REVERT: L 280 MET cc_start: 0.8465 (ttt) cc_final: 0.7499 (ptm) REVERT: L 466 MET cc_start: 0.9570 (ttm) cc_final: 0.9016 (tmm) REVERT: L 500 MET cc_start: 0.7855 (mmm) cc_final: 0.7005 (mmm) REVERT: M 50 MET cc_start: 0.9008 (mmp) cc_final: 0.8314 (mmp) REVERT: M 217 MET cc_start: 0.6737 (ttt) cc_final: 0.6429 (ttt) REVERT: M 299 MET cc_start: 0.9304 (pmm) cc_final: 0.8969 (pmm) REVERT: M 320 MET cc_start: 0.7547 (pmm) cc_final: 0.6893 (pmm) REVERT: M 500 MET cc_start: 0.8934 (mmm) cc_final: 0.8420 (mmp) REVERT: M 576 MET cc_start: 0.9753 (mmm) cc_final: 0.9488 (mmt) REVERT: M 695 MET cc_start: 0.9147 (mmp) cc_final: 0.8317 (mmm) REVERT: M 728 MET cc_start: 0.8147 (tmm) cc_final: 0.7792 (tmm) REVERT: N 280 MET cc_start: 0.8248 (tmm) cc_final: 0.8030 (tmm) REVERT: O 111 MET cc_start: 0.8465 (tmm) cc_final: 0.8009 (tpp) REVERT: O 576 MET cc_start: 0.1606 (mmm) cc_final: 0.1236 (tpp) REVERT: P 111 MET cc_start: 0.8867 (ttt) cc_final: 0.8665 (tpp) REVERT: P 217 MET cc_start: 0.2186 (ttt) cc_final: 0.1901 (tmm) REVERT: P 299 MET cc_start: 0.6749 (mpp) cc_final: 0.6348 (mtm) REVERT: P 320 MET cc_start: 0.8422 (mmp) cc_final: 0.8173 (mmm) REVERT: P 695 MET cc_start: 0.5498 (mmt) cc_final: 0.4998 (tmm) REVERT: Q 111 MET cc_start: 0.3502 (ttp) cc_final: 0.2803 (tpp) REVERT: Q 320 MET cc_start: -0.0127 (ppp) cc_final: -0.1455 (mtt) REVERT: Q 695 MET cc_start: 0.8914 (mmp) cc_final: 0.8702 (mmm) REVERT: R 111 MET cc_start: 0.6625 (ttt) cc_final: 0.5577 (mmm) REVERT: R 320 MET cc_start: 0.0929 (ppp) cc_final: -0.0808 (tpt) REVERT: R 500 MET cc_start: -0.1650 (mtm) cc_final: -0.2468 (ptt) REVERT: S 771 MET cc_start: 0.8172 (mtt) cc_final: 0.7351 (mtt) REVERT: S 800 MET cc_start: 0.9524 (mmp) cc_final: 0.9306 (mmp) REVERT: S 947 MET cc_start: 0.8338 (pmm) cc_final: 0.7967 (pmm) REVERT: S 1051 MET cc_start: 0.9369 (tmm) cc_final: 0.9139 (tmm) REVERT: S 1055 MET cc_start: 0.8913 (tpp) cc_final: 0.8349 (tpp) REVERT: T 771 MET cc_start: 0.8406 (mmt) cc_final: 0.7694 (mmt) REVERT: V 771 MET cc_start: 0.8006 (ptp) cc_final: 0.6788 (mpp) REVERT: V 814 MET cc_start: 0.8761 (pmm) cc_final: 0.8514 (pmm) REVERT: V 1055 MET cc_start: 0.7684 (tmm) cc_final: 0.7431 (tmm) REVERT: W 800 MET cc_start: 0.8306 (mmp) cc_final: 0.7521 (mmp) REVERT: W 814 MET cc_start: 0.8265 (ptp) cc_final: 0.8054 (ptp) REVERT: W 1055 MET cc_start: 0.9387 (mmp) cc_final: 0.8913 (mmm) REVERT: X 872 MET cc_start: 0.2770 (ptt) cc_final: 0.1145 (ppp) REVERT: Y 800 MET cc_start: 0.0415 (mmp) cc_final: -0.0082 (mmp) REVERT: Z 814 MET cc_start: 0.9107 (ppp) cc_final: 0.8827 (ppp) REVERT: Z 1055 MET cc_start: 0.8941 (ptp) cc_final: 0.8667 (ptm) outliers start: 1 outliers final: 0 residues processed: 428 average time/residue: 1.2220 time to fit residues: 949.4812 Evaluate side-chains 396 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 395 time to evaluate : 12.172 ------------------------------------------------------------------------------- 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: 1.9990 chunk 1793 optimal weight: 9.9990 chunk 1094 optimal weight: 10.0000 chunk 850 optimal weight: 20.0000 chunk 1246 optimal weight: 6.9990 chunk 1880 optimal weight: 8.9990 chunk 1731 optimal weight: 10.0000 chunk 1497 optimal weight: 40.0000 chunk 155 optimal weight: 0.9980 chunk 1156 optimal weight: 0.1980 overall best weight: 3.8386 ------------------------------------------------------------------------------- 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 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN ** a1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 104 GLN ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1023 ASN b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1188 GLN ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1113 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** ** d1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 104 GLN ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 303 GLN ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 147 GLN ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 303 GLN ** R 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S1188 GLN ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 890 GLN ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1221 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7853 moved from start: 0.6652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 148956 Z= 0.214 Angle : 0.638 12.005 202158 Z= 0.324 Chirality : 0.044 0.188 22018 Planarity : 0.004 0.073 26890 Dihedral : 5.666 105.234 21426 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 19.82 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.48 % Favored : 91.51 % Rotamer: Outliers : 0.10 % Allowed : 0.26 % Favored : 99.65 % 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: -1.97 (0.06), residues: 18976 helix: -0.28 (0.10), residues: 2592 sheet: -1.78 (0.08), residues: 3664 loop : -1.42 (0.06), residues: 12720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP U 974 HIS 0.008 0.001 HIS c1109 PHE 0.049 0.001 PHE M 97 TYR 0.021 0.001 TYR E 185 ARG 0.009 0.000 ARG R 373 ********************** 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 421 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 421 time to evaluate : 12.458 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: A 50 MET cc_start: 0.9435 (mpp) cc_final: 0.9177 (mpp) REVERT: A 174 MET cc_start: 0.8447 (mmm) cc_final: 0.6934 (mmm) REVERT: A 217 MET cc_start: 0.4854 (tpt) cc_final: 0.2947 (tpt) REVERT: A 280 MET cc_start: 0.7970 (tmm) cc_final: 0.7162 (tmm) REVERT: A 299 MET cc_start: 0.8917 (tmm) cc_final: 0.8707 (tmm) REVERT: A 320 MET cc_start: 0.9302 (pmm) cc_final: 0.8937 (pmm) REVERT: A 695 MET cc_start: 0.7838 (mmp) cc_final: 0.7139 (mmm) REVERT: a 771 MET cc_start: 0.6745 (mmp) cc_final: 0.6297 (mmp) REVERT: a 947 MET cc_start: 0.8004 (tpp) cc_final: 0.6282 (tpp) REVERT: a 1051 MET cc_start: 0.8524 (tpt) cc_final: 0.7979 (tpt) REVERT: a 1055 MET cc_start: 0.9465 (pmm) cc_final: 0.8183 (pmm) REVERT: B 111 MET cc_start: 0.9288 (tpt) cc_final: 0.9064 (tpt) REVERT: B 466 MET cc_start: 0.9323 (ppp) cc_final: 0.8974 (ppp) REVERT: B 500 MET cc_start: 0.8471 (mmp) cc_final: 0.7541 (mmm) REVERT: B 576 MET cc_start: 0.9390 (mmm) cc_final: 0.8668 (mmm) REVERT: B 695 MET cc_start: 0.8417 (mmp) cc_final: 0.7178 (mmp) REVERT: B 728 MET cc_start: 0.8739 (tmm) cc_final: 0.8537 (tmm) REVERT: b 771 MET cc_start: 0.5375 (ptt) cc_final: 0.5168 (ptt) REVERT: b 814 MET cc_start: 0.7554 (pmm) cc_final: 0.7170 (ptt) REVERT: b 872 MET cc_start: 0.8634 (mpp) cc_final: 0.7434 (mpp) REVERT: b 1051 MET cc_start: 0.9669 (pmm) cc_final: 0.9450 (pmm) REVERT: b 1055 MET cc_start: 0.9335 (mmt) cc_final: 0.8917 (mmt) REVERT: D 800 MET cc_start: 0.8155 (mmp) cc_final: 0.7348 (mmp) REVERT: d 872 MET cc_start: 0.5107 (tpp) cc_final: 0.4390 (tpp) REVERT: E 50 MET cc_start: 0.9062 (mmp) cc_final: 0.8478 (mmp) REVERT: E 466 MET cc_start: 0.9682 (ttm) cc_final: 0.9115 (tpp) REVERT: E 500 MET cc_start: 0.8986 (mmp) cc_final: 0.7467 (mmp) REVERT: E 576 MET cc_start: 0.9711 (mmm) cc_final: 0.9424 (mmm) REVERT: E 695 MET cc_start: 0.8911 (mmp) cc_final: 0.8271 (mmp) REVERT: e 800 MET cc_start: 0.2595 (mmp) cc_final: 0.1693 (mmp) REVERT: e 872 MET cc_start: 0.6304 (mpp) cc_final: 0.6038 (mtm) REVERT: F 466 MET cc_start: 0.9260 (tmm) cc_final: 0.8921 (tmm) REVERT: F 500 MET cc_start: 0.7775 (mmp) cc_final: 0.6437 (mmp) REVERT: F 576 MET cc_start: 0.9580 (mmm) cc_final: 0.8887 (mmm) REVERT: F 695 MET cc_start: 0.8681 (mmm) cc_final: 0.8040 (tpp) REVERT: f 1035 ARG cc_start: 0.8537 (tpm170) cc_final: 0.7494 (ptt-90) REVERT: f 1055 MET cc_start: -0.3190 (mtt) cc_final: -0.3622 (tpt) REVERT: f 1137 GLU cc_start: 0.8644 (tt0) cc_final: 0.8391 (pm20) REVERT: G 50 MET cc_start: 0.8698 (mmp) cc_final: 0.8183 (mmm) REVERT: G 174 MET cc_start: 0.9252 (mmp) cc_final: 0.8708 (mmm) REVERT: G 217 MET cc_start: 0.7336 (tmm) cc_final: 0.7030 (tmm) REVERT: G 280 MET cc_start: 0.9038 (tmm) cc_final: 0.8354 (tmm) REVERT: G 299 MET cc_start: 0.9361 (ppp) cc_final: 0.8864 (ppp) REVERT: G 466 MET cc_start: 0.9486 (tpt) cc_final: 0.8612 (tmm) REVERT: G 576 MET cc_start: 0.8382 (mmp) cc_final: 0.7615 (mmp) REVERT: G 728 MET cc_start: 0.9166 (tmm) cc_final: 0.8664 (tmm) REVERT: H 500 MET cc_start: 0.8874 (tpt) cc_final: 0.8580 (tpp) REVERT: H 576 MET cc_start: 0.6436 (tpp) cc_final: 0.5796 (tpp) REVERT: H 695 MET cc_start: 0.8729 (mmp) cc_final: 0.8147 (mmm) REVERT: H 740 MET cc_start: 0.8843 (mmp) cc_final: 0.7658 (tmm) REVERT: I 111 MET cc_start: 0.6706 (tmm) cc_final: 0.6234 (tpp) REVERT: I 299 MET cc_start: 0.8634 (pmm) cc_final: 0.8390 (pmm) REVERT: I 500 MET cc_start: 0.9023 (mmp) cc_final: 0.8590 (mmm) REVERT: I 576 MET cc_start: 0.8208 (ttm) cc_final: 0.7168 (ttm) REVERT: I 728 MET cc_start: 0.9491 (tpt) cc_final: 0.9179 (tpt) REVERT: K 111 MET cc_start: 0.4035 (ttp) cc_final: 0.3084 (tpt) REVERT: K 299 MET cc_start: 0.3562 (tpp) cc_final: 0.3108 (tpp) REVERT: K 466 MET cc_start: -0.2352 (mmt) cc_final: -0.2621 (mmt) REVERT: K 576 MET cc_start: -0.3622 (ptt) cc_final: -0.4065 (ptm) REVERT: L 280 MET cc_start: 0.8214 (ttt) cc_final: 0.7231 (ptm) REVERT: L 466 MET cc_start: 0.9548 (ttm) cc_final: 0.8973 (tmm) REVERT: L 500 MET cc_start: 0.7804 (mmm) cc_final: 0.6908 (mmm) REVERT: L 576 MET cc_start: 0.8228 (mmp) cc_final: 0.7979 (mmp) REVERT: M 50 MET cc_start: 0.8954 (mmp) cc_final: 0.8213 (mmp) REVERT: M 320 MET cc_start: 0.7528 (pmm) cc_final: 0.6799 (pmm) REVERT: M 500 MET cc_start: 0.8912 (mmm) cc_final: 0.8467 (mmp) REVERT: M 576 MET cc_start: 0.9751 (mmm) cc_final: 0.9502 (mmt) REVERT: M 695 MET cc_start: 0.9132 (mmp) cc_final: 0.8264 (mmm) REVERT: M 728 MET cc_start: 0.8119 (tmm) cc_final: 0.7752 (tmm) REVERT: N 280 MET cc_start: 0.8327 (tmm) cc_final: 0.7995 (tmm) REVERT: N 736 MET cc_start: 0.3380 (mmm) cc_final: 0.2022 (tpp) REVERT: O 111 MET cc_start: 0.8034 (tmm) cc_final: 0.7459 (tpp) REVERT: O 576 MET cc_start: 0.1526 (mmm) cc_final: 0.1238 (tpp) REVERT: O 736 MET cc_start: -0.0236 (tpt) cc_final: -0.0858 (mmm) REVERT: P 111 MET cc_start: 0.8857 (ttt) cc_final: 0.8583 (tpp) REVERT: P 299 MET cc_start: 0.6667 (mpp) cc_final: 0.6277 (mtm) REVERT: P 320 MET cc_start: 0.8411 (mmp) cc_final: 0.8167 (mmm) REVERT: P 695 MET cc_start: 0.5317 (mmt) cc_final: 0.4893 (tmm) REVERT: Q 111 MET cc_start: 0.3515 (ttp) cc_final: 0.2698 (tpp) REVERT: Q 320 MET cc_start: 0.0241 (ppp) cc_final: -0.0702 (mtt) REVERT: Q 740 MET cc_start: 0.9065 (tpp) cc_final: 0.8795 (tpp) REVERT: R 111 MET cc_start: 0.6605 (ttt) cc_final: 0.6007 (mmm) REVERT: R 320 MET cc_start: 0.0892 (ppp) cc_final: -0.0842 (tpt) REVERT: R 500 MET cc_start: -0.1682 (mtm) cc_final: -0.2484 (ptt) REVERT: R 740 MET cc_start: 0.3159 (tpt) cc_final: 0.2893 (tpt) REVERT: S 771 MET cc_start: 0.8091 (mtt) cc_final: 0.7338 (mtt) REVERT: S 947 MET cc_start: 0.8174 (pmm) cc_final: 0.7820 (pmm) REVERT: S 1051 MET cc_start: 0.9356 (tmm) cc_final: 0.9132 (tmm) REVERT: S 1055 MET cc_start: 0.8877 (tpp) cc_final: 0.8342 (tpp) REVERT: T 771 MET cc_start: 0.8435 (mmt) cc_final: 0.7826 (mmt) REVERT: T 1051 MET cc_start: 0.9157 (tmm) cc_final: 0.8947 (tmm) REVERT: T 1055 MET cc_start: 0.8763 (mpp) cc_final: 0.8472 (mpp) REVERT: V 771 MET cc_start: 0.7963 (ptp) cc_final: 0.6775 (mpp) REVERT: V 800 MET cc_start: 0.5363 (mmp) cc_final: 0.5142 (mmp) REVERT: V 814 MET cc_start: 0.8794 (pmm) cc_final: 0.8545 (pmm) REVERT: V 1055 MET cc_start: 0.7663 (tmm) cc_final: 0.7414 (tmm) REVERT: W 800 MET cc_start: 0.8341 (mmp) cc_final: 0.7565 (mmp) REVERT: W 1055 MET cc_start: 0.9383 (mmp) cc_final: 0.8824 (mmm) REVERT: X 872 MET cc_start: 0.3232 (ptt) cc_final: 0.0711 (ppp) REVERT: Y 800 MET cc_start: 0.0386 (mmp) cc_final: -0.0125 (mmp) REVERT: Z 1055 MET cc_start: 0.8907 (ptp) cc_final: 0.8600 (ptm) outliers start: 0 outliers final: 0 residues processed: 421 average time/residue: 1.1536 time to fit residues: 886.4560 Evaluate side-chains 397 residues out of total 16448 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 397 time to evaluate : 12.154 ------------------------------------------------------------------------------- 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: 40.0000 chunk 1189 optimal weight: 20.0000 chunk 1595 optimal weight: 9.9990 chunk 458 optimal weight: 4.9990 chunk 1381 optimal weight: 50.0000 chunk 221 optimal weight: 0.9980 chunk 416 optimal weight: 6.9990 chunk 1500 optimal weight: 20.0000 chunk 627 optimal weight: 30.0000 chunk 1540 optimal weight: 0.9990 chunk 189 optimal weight: 0.9980 overall best weight: 2.9986 ------------------------------------------------------------------------------- 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 472 GLN ** a1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a1188 GLN a1221 HIS ** B 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1023 ASN b1188 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1188 GLN ** c1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 916 HIS ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1113 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** ** d1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 460 HIS ** F 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 ASN ** H 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 189 ASN ** N 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 189 ASN ** R 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 531 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S1188 GLN ** S1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 890 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1072 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W1188 GLN X 832 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** Z 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4004 r_free = 0.4004 target = 0.078464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.052396 restraints weight = 2368261.867| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.051538 restraints weight = 1658122.013| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3335 r_free = 0.3335 target = 0.051778 restraints weight = 1087793.351| |-----------------------------------------------------------------------------| r_work (final): 0.3237 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3237 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3237 r_free = 0.3237 target_work(ls_wunit_k1) = 0.040 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3237 r_free = 0.3237 target_work(ls_wunit_k1) = 0.040 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 72 | |-----------------------------------------------------------------------------| r_final: 0.3237 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7928 moved from start: 0.6742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 148956 Z= 0.190 Angle : 0.616 8.708 202158 Z= 0.312 Chirality : 0.043 0.179 22018 Planarity : 0.004 0.082 26890 Dihedral : 5.470 106.398 21426 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 18.38 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.53 % Favored : 91.46 % Rotamer: Outliers : 0.10 % Allowed : 0.31 % Favored : 99.59 % 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: -1.90 (0.06), residues: 18976 helix: -0.22 (0.10), residues: 2624 sheet: -1.76 (0.09), residues: 3584 loop : -1.38 (0.05), residues: 12768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP L 502 HIS 0.009 0.001 HIS Y1109 PHE 0.039 0.001 PHE M 97 TYR 0.020 0.001 TYR E 710 ARG 0.016 0.000 ARG R 373 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24309.17 seconds wall clock time: 433 minutes 48.57 seconds (26028.57 seconds total)