Starting phenix.real_space_refine on Sat Mar 16 02:15:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.32 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wps_32690/03_2024/7wps_32690_neut.pdb" } resolution = 4.32 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= 0.003 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 1932 5.16 5 C 78736 2.51 5 N 21882 2.21 5 O 25018 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 PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 81": "NH1" <-> "NH2" Residue "A ARG 302": "NH1" <-> "NH2" Residue "Z TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 924": "NH1" <-> "NH2" Residue "Z ARG 1035": "NH1" <-> "NH2" Residue "Z ARG 1061": "NH1" <-> "NH2" Residue "Z ARG 1121": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 81": "NH1" <-> "NH2" Residue "B ARG 302": "NH1" <-> "NH2" Residue "b TYR 883": "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 "E ARG 34": "NH1" <-> "NH2" Residue "E PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 81": "NH1" <-> "NH2" Residue "E ARG 302": "NH1" <-> "NH2" Residue "G ARG 34": "NH1" <-> "NH2" Residue "G PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 81": "NH1" <-> "NH2" Residue "G ARG 302": "NH1" <-> "NH2" Residue "I ARG 34": "NH1" <-> "NH2" Residue "I PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 81": "NH1" <-> "NH2" Residue "I ARG 302": "NH1" <-> "NH2" Residue "K ARG 34": "NH1" <-> "NH2" Residue "K PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 81": "NH1" <-> "NH2" Residue "K ARG 302": "NH1" <-> "NH2" Residue "M ARG 34": "NH1" <-> "NH2" Residue "M PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 81": "NH1" <-> "NH2" Residue "M ARG 302": "NH1" <-> "NH2" Residue "O ARG 34": "NH1" <-> "NH2" Residue "O PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 302": "NH1" <-> "NH2" Residue "Q ARG 34": "NH1" <-> "NH2" Residue "Q PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 81": "NH1" <-> "NH2" Residue "Q ARG 302": "NH1" <-> "NH2" Residue "S ARG 34": "NH1" <-> "NH2" Residue "S PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 81": "NH1" <-> "NH2" Residue "S ARG 302": "NH1" <-> "NH2" Residue "U ARG 34": "NH1" <-> "NH2" Residue "U PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 81": "NH1" <-> "NH2" Residue "U ARG 302": "NH1" <-> "NH2" Residue "W ARG 34": "NH1" <-> "NH2" Residue "W PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W ARG 302": "NH1" <-> "NH2" Residue "Y ARG 34": "NH1" <-> "NH2" Residue "Y PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 81": "NH1" <-> "NH2" Residue "Y ARG 302": "NH1" <-> "NH2" Residue "a ARG 34": "NH1" <-> "NH2" Residue "a PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 81": "NH1" <-> "NH2" Residue "a ARG 302": "NH1" <-> "NH2" Residue "C TYR 883": "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 "D TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "F TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 924": "NH1" <-> "NH2" Residue "F ARG 1035": "NH1" <-> "NH2" Residue "F ARG 1061": "NH1" <-> "NH2" Residue "F ARG 1121": "NH1" <-> "NH2" Residue "H TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 924": "NH1" <-> "NH2" Residue "H ARG 1035": "NH1" <-> "NH2" Residue "H ARG 1061": "NH1" <-> "NH2" Residue "H ARG 1121": "NH1" <-> "NH2" Residue "J TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 924": "NH1" <-> "NH2" Residue "J ARG 1035": "NH1" <-> "NH2" Residue "J ARG 1061": "NH1" <-> "NH2" Residue "J ARG 1121": "NH1" <-> "NH2" Residue "L TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 924": "NH1" <-> "NH2" Residue "L ARG 1035": "NH1" <-> "NH2" Residue "L ARG 1061": "NH1" <-> "NH2" Residue "L ARG 1121": "NH1" <-> "NH2" Residue "N TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 924": "NH1" <-> "NH2" Residue "N ARG 1035": "NH1" <-> "NH2" Residue "N ARG 1061": "NH1" <-> "NH2" Residue "N ARG 1121": "NH1" <-> "NH2" Residue "P TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 924": "NH1" <-> "NH2" Residue "P ARG 1035": "NH1" <-> "NH2" Residue "P ARG 1061": "NH1" <-> "NH2" Residue "P ARG 1121": "NH1" <-> "NH2" Residue "R TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 924": "NH1" <-> "NH2" Residue "R ARG 1035": "NH1" <-> "NH2" Residue "R ARG 1061": "NH1" <-> "NH2" Residue "R ARG 1121": "NH1" <-> "NH2" Residue "T TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "V TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "X TYR 883": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 924": "NH1" <-> "NH2" Residue "X ARG 1035": "NH1" <-> "NH2" Residue "X ARG 1061": "NH1" <-> "NH2" Residue "X ARG 1121": "NH1" <-> "NH2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 127624 Number of models: 1 Model: "" Number of chains: 56 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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "S" 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: "U" 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: "W" 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: "Y" 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: 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: "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: "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: "H" 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: "J" 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: "L" 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: "N" 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: "P" 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: "R" 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: "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: "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: "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: "Z" 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: "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: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 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: "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: "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: "K" 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: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" 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: "Q" 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: "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: "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: "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: "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: "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: "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: "D" 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: "F" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 44 Unusual residues: {' CA': 2, 'NAG': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "H" 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: 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: "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: "N" 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: "P" 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: 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: 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: "V" 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: 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 Time building chain proxies: 66.03, per 1000 atoms: 0.52 Number of scatterers: 127624 At special positions: 0 Unit cell: (264.594, 262.398, 309.608, 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 1932 16.00 O 25018 8.00 N 21882 7.00 C 78736 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=812, 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=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS A 312 " - pdb=" SG CYS A 348 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS A 689 " - pdb=" SG CYS A 701 " distance=2.04 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 Z 767 " - pdb=" SG CYS Z 808 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS Z 792 " - pdb=" SG CYS Z 827 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS Z1060 " - pdb=" SG CYS Z1084 " distance=2.04 Simple disulfide: pdb=" SG CYS Z1071 " - pdb=" SG CYS Z1111 " distance=2.02 Simple disulfide: pdb=" SG CYS Z1091 " - pdb=" SG CYS Z1099 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1097 " - pdb=" SG CYS b1097 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1101 " - pdb=" SG CYS Z1126 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1130 " - pdb=" SG CYS Z1173 " distance=2.03 Simple disulfide: pdb=" SG CYS Z1142 " - pdb=" SG CYS b1142 " 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=2.03 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=2.03 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 Simple disulfide: pdb=" SG CYS B 35 " - pdb=" SG CYS B 162 " distance=2.03 Simple disulfide: pdb=" SG CYS B 57 " - pdb=" SG CYS B 200 " distance=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS B 689 " - pdb=" SG CYS B 701 " distance=2.04 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=2.03 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=2.03 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=2.04 Simple disulfide: pdb=" SG CYS b 829 " - pdb=" SG CYS b 851 " distance=2.03 Simple disulfide: pdb=" SG CYS b 846 " - pdb=" SG CYS b 863 " distance=2.03 Simple disulfide: pdb=" SG CYS b 849 " - pdb=" SG CYS b 858 " distance=2.03 Simple disulfide: pdb=" SG CYS b 867 " - pdb=" SG CYS b 996 " distance=2.03 Simple disulfide: pdb=" SG CYS b 889 " - pdb=" SG CYS b1031 " distance=2.03 Simple disulfide: pdb=" SG CYS b 898 " - pdb=" SG CYS b 993 " distance=2.03 Simple disulfide: pdb=" SG CYS b 914 " - pdb=" SG CYS b 921 " distance=2.03 Simple disulfide: pdb=" SG CYS b1046 " - pdb=" SG CYS b1089 " distance=2.03 Simple disulfide: pdb=" SG CYS b1060 " - pdb=" SG CYS b1084 " distance=2.04 Simple disulfide: pdb=" SG CYS b1071 " - pdb=" SG CYS b1111 " distance=2.03 Simple disulfide: pdb=" SG CYS b1091 " - pdb=" SG CYS b1099 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS b1222 " - pdb=" SG CYS b1237 " distance=2.03 Simple disulfide: pdb=" SG CYS b1225 " - pdb=" SG CYS b1234 " distance=2.03 Simple disulfide: pdb=" SG CYS E 35 " - pdb=" SG CYS E 162 " distance=2.03 Simple disulfide: pdb=" SG CYS E 57 " - pdb=" SG CYS E 200 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS E 225 " - pdb=" SG CYS E 250 " distance=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS E 689 " - pdb=" SG CYS E 701 " distance=2.04 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 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=2.03 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=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS G 304 " - pdb=" SG CYS G 325 " distance=2.03 Simple disulfide: pdb=" SG CYS G 308 " - pdb=" SG CYS G 321 " distance=2.03 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=2.03 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS G 689 " - pdb=" SG CYS G 701 " distance=2.04 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 I 35 " - pdb=" SG CYS I 162 " distance=2.03 Simple disulfide: pdb=" SG CYS I 57 " - pdb=" SG CYS I 200 " distance=2.03 Simple disulfide: pdb=" SG CYS I 65 " - pdb=" SG CYS I 159 " distance=2.03 Simple disulfide: pdb=" SG CYS I 210 " - pdb=" SG CYS I 255 " distance=2.03 Simple disulfide: pdb=" SG CYS I 225 " - pdb=" SG CYS I 250 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS I 304 " - pdb=" SG CYS I 325 " distance=2.03 Simple disulfide: pdb=" SG CYS I 308 " - pdb=" SG CYS I 321 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS I 689 " - pdb=" SG CYS I 701 " distance=2.04 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 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=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS K 304 " - pdb=" SG CYS K 325 " distance=2.03 Simple disulfide: pdb=" SG CYS K 308 " - pdb=" SG CYS K 321 " distance=2.03 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=2.03 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=2.02 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS K 689 " - pdb=" SG CYS K 701 " distance=2.04 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 M 35 " - pdb=" SG CYS M 162 " distance=2.03 Simple disulfide: pdb=" SG CYS M 57 " - pdb=" SG CYS M 200 " distance=2.03 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS M 304 " - pdb=" SG CYS M 325 " distance=2.04 Simple disulfide: pdb=" SG CYS M 308 " - pdb=" SG CYS M 321 " distance=2.03 Simple disulfide: pdb=" SG CYS M 312 " - pdb=" SG CYS M 348 " distance=2.03 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=2.03 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=2.02 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS M 689 " - pdb=" SG CYS M 701 " distance=2.04 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 O 35 " - pdb=" SG CYS O 162 " distance=2.03 Simple disulfide: pdb=" SG CYS O 57 " - pdb=" SG CYS O 200 " distance=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.04 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS O 689 " - pdb=" SG CYS O 701 " distance=2.04 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.04 Simple disulfide: pdb=" SG CYS Q 570 " - pdb=" SG CYS Q 613 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 584 " - pdb=" SG CYS Q 608 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 595 " - pdb=" SG CYS Q 633 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 615 " - pdb=" SG CYS Q 621 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 623 " - pdb=" SG CYS Q 648 " distance=2.02 Simple disulfide: pdb=" SG CYS Q 652 " - pdb=" SG CYS Q 687 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 661 " - pdb=" SG CYS Q 683 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 665 " - pdb=" SG CYS Q 679 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 669 " - pdb=" SG CYS Q 707 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 689 " - pdb=" SG CYS Q 701 " distance=2.04 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 S 35 " - pdb=" SG CYS S 162 " distance=2.03 Simple disulfide: pdb=" SG CYS S 57 " - pdb=" SG CYS S 200 " distance=2.03 Simple disulfide: pdb=" SG CYS S 65 " - pdb=" SG CYS S 159 " distance=2.03 Simple disulfide: pdb=" SG CYS S 210 " - pdb=" SG CYS S 255 " distance=2.03 Simple disulfide: pdb=" SG CYS S 225 " - pdb=" SG CYS S 250 " distance=2.03 Simple disulfide: pdb=" SG CYS S 237 " - pdb=" SG CYS S 275 " distance=2.03 Simple disulfide: pdb=" SG CYS S 257 " - pdb=" SG CYS S 263 " distance=2.03 Simple disulfide: pdb=" SG CYS S 265 " - pdb=" SG CYS S 291 " distance=2.03 Simple disulfide: pdb=" SG CYS S 295 " - pdb=" SG CYS S 329 " distance=2.03 Simple disulfide: pdb=" SG CYS S 304 " - pdb=" SG CYS S 325 " distance=2.03 Simple disulfide: pdb=" SG CYS S 308 " - pdb=" SG CYS S 321 " distance=2.03 Simple disulfide: pdb=" SG CYS S 312 " - pdb=" SG CYS S 348 " distance=2.03 Simple disulfide: pdb=" SG CYS S 331 " - pdb=" SG CYS S 342 " distance=2.03 Simple disulfide: pdb=" SG CYS S 350 " - pdb=" SG CYS S 372 " distance=2.03 Simple disulfide: pdb=" SG CYS S 367 " - pdb=" SG CYS S 384 " distance=2.03 Simple disulfide: pdb=" SG CYS S 370 " - pdb=" SG CYS S 379 " distance=2.03 Simple disulfide: pdb=" SG CYS S 388 " - pdb=" SG CYS S 524 " distance=2.03 Simple disulfide: pdb=" SG CYS S 410 " - pdb=" SG CYS S 559 " distance=2.04 Simple disulfide: pdb=" SG CYS S 418 " - pdb=" SG CYS S 521 " distance=2.03 Simple disulfide: pdb=" SG CYS S 432 " - pdb=" SG CYS S 440 " distance=2.04 Simple disulfide: pdb=" SG CYS S 570 " - pdb=" SG CYS S 613 " distance=2.03 Simple disulfide: pdb=" SG CYS S 584 " - pdb=" SG CYS S 608 " distance=2.02 Simple disulfide: pdb=" SG CYS S 595 " - pdb=" SG CYS S 633 " distance=2.03 Simple disulfide: pdb=" SG CYS S 615 " - pdb=" SG CYS S 621 " distance=2.03 Simple disulfide: pdb=" SG CYS S 623 " - pdb=" SG CYS S 648 " distance=2.02 Simple disulfide: pdb=" SG CYS S 652 " - pdb=" SG CYS S 687 " distance=2.03 Simple disulfide: pdb=" SG CYS S 661 " - pdb=" SG CYS S 683 " distance=2.03 Simple disulfide: pdb=" SG CYS S 665 " - pdb=" SG CYS S 679 " distance=2.03 Simple disulfide: pdb=" SG CYS S 669 " - pdb=" SG CYS S 707 " distance=2.03 Simple disulfide: pdb=" SG CYS S 689 " - pdb=" SG CYS S 701 " distance=2.04 Simple disulfide: pdb=" SG CYS S 709 " - pdb=" SG CYS S 731 " distance=2.03 Simple disulfide: pdb=" SG CYS S 729 " - pdb=" SG CYS S 738 " distance=2.03 Simple disulfide: pdb=" SG CYS U 35 " - pdb=" SG CYS U 162 " distance=2.03 Simple disulfide: pdb=" SG CYS U 57 " - pdb=" SG CYS U 200 " distance=2.03 Simple disulfide: pdb=" SG CYS U 65 " - pdb=" SG CYS U 159 " distance=2.02 Simple disulfide: pdb=" SG CYS U 210 " - pdb=" SG CYS U 255 " distance=2.03 Simple disulfide: pdb=" SG CYS U 225 " - pdb=" SG CYS U 250 " distance=2.03 Simple disulfide: pdb=" SG CYS U 237 " - pdb=" SG CYS U 275 " distance=2.03 Simple disulfide: pdb=" SG CYS U 257 " - pdb=" SG CYS U 263 " distance=2.03 Simple disulfide: pdb=" SG CYS U 265 " - pdb=" SG CYS U 291 " distance=2.03 Simple disulfide: pdb=" SG CYS U 295 " - pdb=" SG CYS U 329 " distance=2.03 Simple disulfide: pdb=" SG CYS U 304 " - pdb=" SG CYS U 325 " distance=2.04 Simple disulfide: pdb=" SG CYS U 308 " - pdb=" SG CYS U 321 " distance=2.03 Simple disulfide: pdb=" SG CYS U 312 " - pdb=" SG CYS U 348 " distance=2.03 Simple disulfide: pdb=" SG CYS U 331 " - pdb=" SG CYS U 342 " distance=2.03 Simple disulfide: pdb=" SG CYS U 350 " - pdb=" SG CYS U 372 " distance=2.03 Simple disulfide: pdb=" SG CYS U 367 " - pdb=" SG CYS U 384 " distance=2.03 Simple disulfide: pdb=" SG CYS U 370 " - pdb=" SG CYS U 379 " distance=2.03 Simple disulfide: pdb=" SG CYS U 388 " - pdb=" SG CYS U 524 " distance=2.03 Simple disulfide: pdb=" SG CYS U 410 " - pdb=" SG CYS U 559 " distance=2.03 Simple disulfide: pdb=" SG CYS U 418 " - pdb=" SG CYS U 521 " distance=2.03 Simple disulfide: pdb=" SG CYS U 432 " - pdb=" SG CYS U 440 " distance=2.03 Simple disulfide: pdb=" SG CYS U 570 " - pdb=" SG CYS U 613 " distance=2.03 Simple disulfide: pdb=" SG CYS U 584 " - pdb=" SG CYS U 608 " distance=2.02 Simple disulfide: pdb=" SG CYS U 595 " - pdb=" SG CYS U 633 " distance=2.03 Simple disulfide: pdb=" SG CYS U 615 " - pdb=" SG CYS U 621 " distance=2.03 Simple disulfide: pdb=" SG CYS U 623 " - pdb=" SG CYS U 648 " distance=2.02 Simple disulfide: pdb=" SG CYS U 652 " - pdb=" SG CYS U 687 " distance=2.03 Simple disulfide: pdb=" SG CYS U 661 " - pdb=" SG CYS U 683 " distance=2.03 Simple disulfide: pdb=" SG CYS U 665 " - pdb=" SG CYS U 679 " distance=2.03 Simple disulfide: pdb=" SG CYS U 669 " - pdb=" SG CYS U 707 " distance=2.03 Simple disulfide: pdb=" SG CYS U 689 " - pdb=" SG CYS U 701 " distance=2.04 Simple disulfide: pdb=" SG CYS U 709 " - pdb=" SG CYS U 731 " distance=2.03 Simple disulfide: pdb=" SG CYS U 729 " - pdb=" SG CYS U 738 " distance=2.03 Simple disulfide: pdb=" SG CYS W 35 " - pdb=" SG CYS W 162 " distance=2.03 Simple disulfide: pdb=" SG CYS W 57 " - pdb=" SG CYS W 200 " distance=2.03 Simple disulfide: pdb=" SG CYS W 65 " - pdb=" SG CYS W 159 " distance=2.03 Simple disulfide: pdb=" SG CYS W 210 " - pdb=" SG CYS W 255 " distance=2.03 Simple disulfide: pdb=" SG CYS W 225 " - pdb=" SG CYS W 250 " distance=2.03 Simple disulfide: pdb=" SG CYS W 237 " - pdb=" SG CYS W 275 " distance=2.03 Simple disulfide: pdb=" SG CYS W 257 " - pdb=" SG CYS W 263 " distance=2.03 Simple disulfide: pdb=" SG CYS W 265 " - pdb=" SG CYS W 291 " distance=2.03 Simple disulfide: pdb=" SG CYS W 295 " - pdb=" SG CYS W 329 " distance=2.03 Simple disulfide: pdb=" SG CYS W 304 " - pdb=" SG CYS W 325 " distance=2.03 Simple disulfide: pdb=" SG CYS W 308 " - pdb=" SG CYS W 321 " distance=2.03 Simple disulfide: pdb=" SG CYS W 312 " - pdb=" SG CYS W 348 " distance=2.03 Simple disulfide: pdb=" SG CYS W 331 " - pdb=" SG CYS W 342 " distance=2.03 Simple disulfide: pdb=" SG CYS W 350 " - pdb=" SG CYS W 372 " distance=2.03 Simple disulfide: pdb=" SG CYS W 367 " - pdb=" SG CYS W 384 " distance=2.03 Simple disulfide: pdb=" SG CYS W 370 " - pdb=" SG CYS W 379 " distance=2.03 Simple disulfide: pdb=" SG CYS W 388 " - pdb=" SG CYS W 524 " distance=2.03 Simple disulfide: pdb=" SG CYS W 410 " - pdb=" SG CYS W 559 " distance=2.03 Simple disulfide: pdb=" SG CYS W 418 " - pdb=" SG CYS W 521 " distance=2.03 Simple disulfide: pdb=" SG CYS W 432 " - pdb=" SG CYS W 440 " distance=2.03 Simple disulfide: pdb=" SG CYS W 570 " - pdb=" SG CYS W 613 " distance=2.03 Simple disulfide: pdb=" SG CYS W 584 " - pdb=" SG CYS W 608 " distance=2.02 Simple disulfide: pdb=" SG CYS W 595 " - pdb=" SG CYS W 633 " distance=2.03 Simple disulfide: pdb=" SG CYS W 615 " - pdb=" SG CYS W 621 " distance=2.03 Simple disulfide: pdb=" SG CYS W 623 " - pdb=" SG CYS W 648 " distance=2.02 Simple disulfide: pdb=" SG CYS W 652 " - pdb=" SG CYS W 687 " distance=2.03 Simple disulfide: pdb=" SG CYS W 661 " - pdb=" SG CYS W 683 " distance=2.03 Simple disulfide: pdb=" SG CYS W 665 " - pdb=" SG CYS W 679 " distance=2.03 Simple disulfide: pdb=" SG CYS W 669 " - pdb=" SG CYS W 707 " distance=2.03 Simple disulfide: pdb=" SG CYS W 689 " - pdb=" SG CYS W 701 " distance=2.04 Simple disulfide: pdb=" SG CYS W 709 " - pdb=" SG CYS W 731 " distance=2.03 Simple disulfide: pdb=" SG CYS W 729 " - pdb=" SG CYS W 738 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 35 " - pdb=" SG CYS Y 162 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 57 " - pdb=" SG CYS Y 200 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 65 " - pdb=" SG CYS Y 159 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 210 " - pdb=" SG CYS Y 255 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 225 " - pdb=" SG CYS Y 250 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 237 " - pdb=" SG CYS Y 275 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 257 " - pdb=" SG CYS Y 263 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 265 " - pdb=" SG CYS Y 291 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 295 " - pdb=" SG CYS Y 329 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 304 " - pdb=" SG CYS Y 325 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 308 " - pdb=" SG CYS Y 321 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 312 " - pdb=" SG CYS Y 348 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 331 " - pdb=" SG CYS Y 342 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 350 " - pdb=" SG CYS Y 372 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 367 " - pdb=" SG CYS Y 384 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 370 " - pdb=" SG CYS Y 379 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 388 " - pdb=" SG CYS Y 524 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 410 " - pdb=" SG CYS Y 559 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 418 " - pdb=" SG CYS Y 521 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 432 " - pdb=" SG CYS Y 440 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 570 " - pdb=" SG CYS Y 613 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 584 " - pdb=" SG CYS Y 608 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 595 " - pdb=" SG CYS Y 633 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 615 " - pdb=" SG CYS Y 621 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 623 " - pdb=" SG CYS Y 648 " distance=2.02 Simple disulfide: pdb=" SG CYS Y 652 " - pdb=" SG CYS Y 687 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 661 " - pdb=" SG CYS Y 683 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 665 " - pdb=" SG CYS Y 679 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 669 " - pdb=" SG CYS Y 707 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 689 " - pdb=" SG CYS Y 701 " distance=2.04 Simple disulfide: pdb=" SG CYS Y 709 " - pdb=" SG CYS Y 731 " distance=2.03 Simple disulfide: pdb=" SG CYS Y 729 " - pdb=" SG CYS Y 738 " distance=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.04 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=2.04 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 C 767 " - pdb=" SG CYS C 808 " distance=2.03 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=2.04 Simple disulfide: pdb=" SG CYS C 829 " - pdb=" SG CYS C 851 " distance=2.04 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS C1097 " - pdb=" SG CYS D1097 " distance=2.03 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=2.04 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=2.03 Simple disulfide: pdb=" SG CYS C1222 " - pdb=" SG CYS C1237 " distance=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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=2.03 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 F 767 " - pdb=" SG CYS F 808 " distance=2.03 Simple disulfide: pdb=" SG CYS F 776 " - pdb=" SG CYS F 804 " distance=2.02 Simple disulfide: pdb=" SG CYS F 788 " - pdb=" SG CYS F 799 " distance=2.03 Simple disulfide: pdb=" SG CYS F 792 " - pdb=" SG CYS F 827 " distance=2.03 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=2.04 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS F1060 " - pdb=" SG CYS F1084 " distance=2.03 Simple disulfide: pdb=" SG CYS F1071 " - pdb=" SG CYS F1111 " distance=2.02 Simple disulfide: pdb=" SG CYS F1091 " - pdb=" SG CYS F1099 " distance=2.03 Simple disulfide: pdb=" SG CYS F1097 " - pdb=" SG CYS H1097 " distance=2.03 Simple disulfide: pdb=" SG CYS F1101 " - pdb=" SG CYS F1126 " distance=2.03 Simple disulfide: pdb=" SG CYS F1130 " - pdb=" SG CYS F1173 " distance=2.03 Simple disulfide: pdb=" SG CYS F1142 " - pdb=" SG CYS H1142 " distance=2.01 Simple disulfide: pdb=" SG CYS F1149 " - pdb=" SG CYS F1169 " distance=2.03 Simple disulfide: pdb=" SG CYS F1153 " - pdb=" SG CYS F1165 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS F1222 " - pdb=" SG CYS F1237 " distance=2.03 Simple disulfide: pdb=" SG CYS F1225 " - pdb=" SG CYS F1234 " distance=2.03 Simple disulfide: pdb=" SG CYS H 767 " - pdb=" SG CYS H 808 " distance=2.03 Simple disulfide: pdb=" SG CYS H 776 " - pdb=" SG CYS H 804 " distance=2.02 Simple disulfide: pdb=" SG CYS H 788 " - pdb=" SG CYS H 799 " distance=2.03 Simple disulfide: pdb=" SG CYS H 792 " - pdb=" SG CYS H 827 " distance=2.03 Simple disulfide: pdb=" SG CYS H 810 " - pdb=" SG CYS H 821 " distance=2.04 Simple disulfide: pdb=" SG CYS H 829 " - pdb=" SG CYS H 851 " distance=2.03 Simple disulfide: pdb=" SG CYS H 846 " - pdb=" SG CYS H 863 " distance=2.03 Simple disulfide: pdb=" SG CYS H 849 " - pdb=" SG CYS H 858 " distance=2.03 Simple disulfide: pdb=" SG CYS H 867 " - pdb=" SG CYS H 996 " distance=2.03 Simple disulfide: pdb=" SG CYS H 889 " - pdb=" SG CYS H1031 " distance=2.03 Simple disulfide: pdb=" SG CYS H 898 " - pdb=" SG CYS H 993 " distance=2.03 Simple disulfide: pdb=" SG CYS H 914 " - pdb=" SG CYS H 921 " distance=2.03 Simple disulfide: pdb=" SG CYS H1046 " - pdb=" SG CYS H1089 " distance=2.03 Simple disulfide: pdb=" SG CYS H1060 " - pdb=" SG CYS H1084 " distance=2.03 Simple disulfide: pdb=" SG CYS H1071 " - pdb=" SG CYS H1111 " distance=2.02 Simple disulfide: pdb=" SG CYS H1091 " - pdb=" SG CYS H1099 " distance=2.03 Simple disulfide: pdb=" SG CYS H1101 " - pdb=" SG CYS H1126 " distance=2.03 Simple disulfide: pdb=" SG CYS H1130 " - pdb=" SG CYS H1173 " distance=2.03 Simple disulfide: pdb=" SG CYS H1149 " - pdb=" SG CYS H1169 " distance=2.03 Simple disulfide: pdb=" SG CYS H1153 " - pdb=" SG CYS H1165 " distance=2.03 Simple disulfide: pdb=" SG CYS H1157 " - pdb=" SG CYS H1196 " distance=2.03 Simple disulfide: pdb=" SG CYS H1177 " - pdb=" SG CYS H1190 " distance=2.03 Simple disulfide: pdb=" SG CYS H1199 " - pdb=" SG CYS H1227 " distance=2.03 Simple disulfide: pdb=" SG CYS H1222 " - pdb=" SG CYS H1237 " distance=2.03 Simple disulfide: pdb=" SG CYS H1225 " - pdb=" SG CYS H1234 " distance=2.03 Simple disulfide: pdb=" SG CYS J 767 " - pdb=" SG CYS J 808 " distance=2.03 Simple disulfide: pdb=" SG CYS J 776 " - pdb=" SG CYS J 804 " distance=2.02 Simple disulfide: pdb=" SG CYS J 788 " - pdb=" SG CYS J 799 " distance=2.03 Simple disulfide: pdb=" SG CYS J 792 " - pdb=" SG CYS J 827 " distance=2.03 Simple disulfide: pdb=" SG CYS J 810 " - pdb=" SG CYS J 821 " distance=2.03 Simple disulfide: pdb=" SG CYS J 829 " - pdb=" SG CYS J 851 " distance=2.03 Simple disulfide: pdb=" SG CYS J 846 " - pdb=" SG CYS J 863 " distance=2.03 Simple disulfide: pdb=" SG CYS J 849 " - pdb=" SG CYS J 858 " distance=2.03 Simple disulfide: pdb=" SG CYS J 867 " - pdb=" SG CYS J 996 " distance=2.03 Simple disulfide: pdb=" SG CYS J 889 " - pdb=" SG CYS J1031 " distance=2.03 Simple disulfide: pdb=" SG CYS J 898 " - pdb=" SG CYS J 993 " distance=2.03 Simple disulfide: pdb=" SG CYS J 914 " - pdb=" SG CYS J 921 " distance=2.03 Simple disulfide: pdb=" SG CYS J1046 " - pdb=" SG CYS J1089 " distance=2.03 Simple disulfide: pdb=" SG CYS J1060 " - pdb=" SG CYS J1084 " distance=2.04 Simple disulfide: pdb=" SG CYS J1071 " - pdb=" SG CYS J1111 " distance=2.02 Simple disulfide: pdb=" SG CYS J1091 " - pdb=" SG CYS J1099 " distance=2.03 Simple disulfide: pdb=" SG CYS J1097 " - pdb=" SG CYS L1097 " distance=2.02 Simple disulfide: pdb=" SG CYS J1101 " - pdb=" SG CYS J1126 " distance=2.03 Simple disulfide: pdb=" SG CYS J1130 " - pdb=" SG CYS J1173 " distance=2.03 Simple disulfide: pdb=" SG CYS J1142 " - pdb=" SG CYS L1142 " distance=2.04 Simple disulfide: pdb=" SG CYS J1149 " - pdb=" SG CYS J1169 " distance=2.03 Simple disulfide: pdb=" SG CYS J1153 " - pdb=" SG CYS J1165 " distance=2.03 Simple disulfide: pdb=" SG CYS J1157 " - pdb=" SG CYS J1196 " distance=2.03 Simple disulfide: pdb=" SG CYS J1177 " - pdb=" SG CYS J1190 " distance=2.03 Simple disulfide: pdb=" SG CYS J1199 " - pdb=" SG CYS J1227 " distance=2.03 Simple disulfide: pdb=" SG CYS J1222 " - pdb=" SG CYS J1237 " distance=2.03 Simple disulfide: pdb=" SG CYS J1225 " - pdb=" SG CYS J1234 " distance=2.03 Simple disulfide: pdb=" SG CYS L 767 " - pdb=" SG CYS L 808 " distance=2.03 Simple disulfide: pdb=" SG CYS L 776 " - pdb=" SG CYS L 804 " distance=2.02 Simple disulfide: pdb=" SG CYS L 788 " - pdb=" SG CYS L 799 " distance=2.03 Simple disulfide: pdb=" SG CYS L 792 " - pdb=" SG CYS L 827 " distance=2.03 Simple disulfide: pdb=" SG CYS L 810 " - pdb=" SG CYS L 821 " distance=2.04 Simple disulfide: pdb=" SG CYS L 829 " - pdb=" SG CYS L 851 " distance=2.03 Simple disulfide: pdb=" SG CYS L 846 " - pdb=" SG CYS L 863 " distance=2.03 Simple disulfide: pdb=" SG CYS L 849 " - pdb=" SG CYS L 858 " distance=2.03 Simple disulfide: pdb=" SG CYS L 867 " - pdb=" SG CYS L 996 " distance=2.03 Simple disulfide: pdb=" SG CYS L 889 " - pdb=" SG CYS L1031 " distance=2.03 Simple disulfide: pdb=" SG CYS L 898 " - pdb=" SG CYS L 993 " distance=2.03 Simple disulfide: pdb=" SG CYS L 914 " - pdb=" SG CYS L 921 " distance=2.03 Simple disulfide: pdb=" SG CYS L1046 " - pdb=" SG CYS L1089 " distance=2.03 Simple disulfide: pdb=" SG CYS L1060 " - pdb=" SG CYS L1084 " distance=2.03 Simple disulfide: pdb=" SG CYS L1071 " - pdb=" SG CYS L1111 " distance=2.02 Simple disulfide: pdb=" SG CYS L1091 " - pdb=" SG CYS L1099 " distance=2.03 Simple disulfide: pdb=" SG CYS L1101 " - pdb=" SG CYS L1126 " distance=2.03 Simple disulfide: pdb=" SG CYS L1130 " - pdb=" SG CYS L1173 " distance=2.03 Simple disulfide: pdb=" SG CYS L1149 " - pdb=" SG CYS L1169 " distance=2.03 Simple disulfide: pdb=" SG CYS L1153 " - pdb=" SG CYS L1165 " distance=2.03 Simple disulfide: pdb=" SG CYS L1157 " - pdb=" SG CYS L1196 " distance=2.03 Simple disulfide: pdb=" SG CYS L1177 " - pdb=" SG CYS L1190 " distance=2.03 Simple disulfide: pdb=" SG CYS L1199 " - pdb=" SG CYS L1227 " distance=2.03 Simple disulfide: pdb=" SG CYS L1222 " - pdb=" SG CYS L1237 " distance=2.03 Simple disulfide: pdb=" SG CYS L1225 " - pdb=" SG CYS L1234 " distance=2.03 Simple disulfide: pdb=" SG CYS N 767 " - pdb=" SG CYS N 808 " distance=2.03 Simple disulfide: pdb=" SG CYS N 776 " - pdb=" SG CYS N 804 " distance=2.02 Simple disulfide: pdb=" SG CYS N 788 " - pdb=" SG CYS N 799 " distance=2.03 Simple disulfide: pdb=" SG CYS N 792 " - pdb=" SG CYS N 827 " distance=2.03 Simple disulfide: pdb=" SG CYS N 810 " - pdb=" SG CYS N 821 " distance=2.03 Simple disulfide: pdb=" SG CYS N 829 " - pdb=" SG CYS N 851 " distance=2.03 Simple disulfide: pdb=" SG CYS N 846 " - pdb=" SG CYS N 863 " distance=2.03 Simple disulfide: pdb=" SG CYS N 849 " - pdb=" SG CYS N 858 " distance=2.03 Simple disulfide: pdb=" SG CYS N 867 " - pdb=" SG CYS N 996 " distance=2.03 Simple disulfide: pdb=" SG CYS N 889 " - pdb=" SG CYS N1031 " distance=2.03 Simple disulfide: pdb=" SG CYS N 898 " - pdb=" SG CYS N 993 " distance=2.03 Simple disulfide: pdb=" SG CYS N 914 " - pdb=" SG CYS N 921 " distance=2.03 Simple disulfide: pdb=" SG CYS N1046 " - pdb=" SG CYS N1089 " distance=2.03 Simple disulfide: pdb=" SG CYS N1060 " - pdb=" SG CYS N1084 " distance=2.03 Simple disulfide: pdb=" SG CYS N1071 " - pdb=" SG CYS N1111 " distance=2.03 Simple disulfide: pdb=" SG CYS N1091 " - pdb=" SG CYS N1099 " distance=2.03 Simple disulfide: pdb=" SG CYS N1097 " - pdb=" SG CYS P1097 " distance=2.03 Simple disulfide: pdb=" SG CYS N1101 " - pdb=" SG CYS N1126 " distance=2.03 Simple disulfide: pdb=" SG CYS N1130 " - pdb=" SG CYS N1173 " distance=2.03 Simple disulfide: pdb=" SG CYS N1142 " - pdb=" SG CYS P1142 " distance=2.01 Simple disulfide: pdb=" SG CYS N1149 " - pdb=" SG CYS N1169 " distance=2.03 Simple disulfide: pdb=" SG CYS N1153 " - pdb=" SG CYS N1165 " distance=2.03 Simple disulfide: pdb=" SG CYS N1157 " - pdb=" SG CYS N1196 " distance=2.03 Simple disulfide: pdb=" SG CYS N1177 " - pdb=" SG CYS N1190 " distance=2.03 Simple disulfide: pdb=" SG CYS N1199 " - pdb=" SG CYS N1227 " distance=2.03 Simple disulfide: pdb=" SG CYS N1222 " - pdb=" SG CYS N1237 " distance=2.03 Simple disulfide: pdb=" SG CYS N1225 " - pdb=" SG CYS N1234 " distance=2.03 Simple disulfide: pdb=" SG CYS P 767 " - pdb=" SG CYS P 808 " distance=2.03 Simple disulfide: pdb=" SG CYS P 776 " - pdb=" SG CYS P 804 " distance=2.02 Simple disulfide: pdb=" SG CYS P 788 " - pdb=" SG CYS P 799 " distance=2.03 Simple disulfide: pdb=" SG CYS P 792 " - pdb=" SG CYS P 827 " distance=2.03 Simple disulfide: pdb=" SG CYS P 810 " - pdb=" SG CYS P 821 " distance=2.04 Simple disulfide: pdb=" SG CYS P 829 " - pdb=" SG CYS P 851 " distance=2.03 Simple disulfide: pdb=" SG CYS P 846 " - pdb=" SG CYS P 863 " distance=2.03 Simple disulfide: pdb=" SG CYS P 849 " - pdb=" SG CYS P 858 " distance=2.03 Simple disulfide: pdb=" SG CYS P 867 " - pdb=" SG CYS P 996 " distance=2.03 Simple disulfide: pdb=" SG CYS P 889 " - pdb=" SG CYS P1031 " distance=2.03 Simple disulfide: pdb=" SG CYS P 898 " - pdb=" SG CYS P 993 " distance=2.03 Simple disulfide: pdb=" SG CYS P 914 " - pdb=" SG CYS P 921 " distance=2.03 Simple disulfide: pdb=" SG CYS P1046 " - pdb=" SG CYS P1089 " distance=2.03 Simple disulfide: pdb=" SG CYS P1060 " - pdb=" SG CYS P1084 " distance=2.04 Simple disulfide: pdb=" SG CYS P1071 " - pdb=" SG CYS P1111 " distance=2.02 Simple disulfide: pdb=" SG CYS P1091 " - pdb=" SG CYS P1099 " distance=2.03 Simple disulfide: pdb=" SG CYS P1101 " - pdb=" SG CYS P1126 " distance=2.03 Simple disulfide: pdb=" SG CYS P1130 " - pdb=" SG CYS P1173 " distance=2.03 Simple disulfide: pdb=" SG CYS P1149 " - pdb=" SG CYS P1169 " distance=2.03 Simple disulfide: pdb=" SG CYS P1153 " - pdb=" SG CYS P1165 " distance=2.03 Simple disulfide: pdb=" SG CYS P1157 " - pdb=" SG CYS P1196 " distance=2.03 Simple disulfide: pdb=" SG CYS P1177 " - pdb=" SG CYS P1190 " distance=2.03 Simple disulfide: pdb=" SG CYS P1199 " - pdb=" SG CYS P1227 " distance=2.03 Simple disulfide: pdb=" SG CYS P1222 " - pdb=" SG CYS P1237 " distance=2.03 Simple disulfide: pdb=" SG CYS P1225 " - pdb=" SG CYS P1234 " distance=2.03 Simple disulfide: pdb=" SG CYS R 767 " - pdb=" SG CYS R 808 " distance=2.03 Simple disulfide: pdb=" SG CYS R 776 " - pdb=" SG CYS R 804 " distance=2.02 Simple disulfide: pdb=" SG CYS R 788 " - pdb=" SG CYS R 799 " distance=2.03 Simple disulfide: pdb=" SG CYS R 792 " - pdb=" SG CYS R 827 " distance=2.03 Simple disulfide: pdb=" SG CYS R 810 " - pdb=" SG CYS R 821 " distance=2.04 Simple disulfide: pdb=" SG CYS R 829 " - pdb=" SG CYS R 851 " distance=2.03 Simple disulfide: pdb=" SG CYS R 846 " - pdb=" SG CYS R 863 " distance=2.03 Simple disulfide: pdb=" SG CYS R 849 " - pdb=" SG CYS R 858 " distance=2.03 Simple disulfide: pdb=" SG CYS R 867 " - pdb=" SG CYS R 996 " distance=2.03 Simple disulfide: pdb=" SG CYS R 889 " - pdb=" SG CYS R1031 " distance=2.03 Simple disulfide: pdb=" SG CYS R 898 " - pdb=" SG CYS R 993 " distance=2.03 Simple disulfide: pdb=" SG CYS R 914 " - pdb=" SG CYS R 921 " distance=2.03 Simple disulfide: pdb=" SG CYS R1046 " - pdb=" SG CYS R1089 " distance=2.03 Simple disulfide: pdb=" SG CYS R1060 " - pdb=" SG CYS R1084 " distance=2.03 Simple disulfide: pdb=" SG CYS R1071 " - pdb=" SG CYS R1111 " distance=2.02 Simple disulfide: pdb=" SG CYS R1091 " - pdb=" SG CYS R1099 " distance=2.03 Simple disulfide: pdb=" SG CYS R1097 " - pdb=" SG CYS T1097 " distance=2.03 Simple disulfide: pdb=" SG CYS R1101 " - pdb=" SG CYS R1126 " distance=2.03 Simple disulfide: pdb=" SG CYS R1130 " - pdb=" SG CYS R1173 " distance=2.03 Simple disulfide: pdb=" SG CYS R1142 " - pdb=" SG CYS T1142 " distance=2.01 Simple disulfide: pdb=" SG CYS R1149 " - pdb=" SG CYS R1169 " distance=2.03 Simple disulfide: pdb=" SG CYS R1153 " - pdb=" SG CYS R1165 " distance=2.03 Simple disulfide: pdb=" SG CYS R1157 " - pdb=" SG CYS R1196 " distance=2.03 Simple disulfide: pdb=" SG CYS R1177 " - pdb=" SG CYS R1190 " distance=2.03 Simple disulfide: pdb=" SG CYS R1199 " - pdb=" SG CYS R1227 " distance=2.03 Simple disulfide: pdb=" SG CYS R1222 " - pdb=" SG CYS R1237 " distance=2.03 Simple disulfide: pdb=" SG CYS R1225 " - pdb=" SG CYS R1234 " distance=2.03 Simple disulfide: pdb=" SG CYS T 767 " - pdb=" SG CYS T 808 " distance=2.03 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=2.04 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS T1060 " - pdb=" SG CYS T1084 " distance=2.04 Simple disulfide: pdb=" SG CYS T1071 " - pdb=" SG CYS T1111 " distance=2.03 Simple disulfide: pdb=" SG CYS T1091 " - pdb=" SG CYS T1099 " distance=2.03 Simple disulfide: pdb=" SG CYS T1101 " - pdb=" SG CYS T1126 " distance=2.03 Simple disulfide: pdb=" SG CYS T1130 " - pdb=" SG CYS T1173 " distance=2.03 Simple disulfide: pdb=" SG CYS T1149 " - pdb=" SG CYS T1169 " distance=2.03 Simple disulfide: pdb=" SG CYS T1153 " - pdb=" SG CYS T1165 " distance=2.03 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=2.03 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 V 767 " - pdb=" SG CYS V 808 " distance=2.03 Simple disulfide: pdb=" SG CYS V 776 " - pdb=" SG CYS V 804 " distance=2.02 Simple disulfide: pdb=" SG CYS V 788 " - pdb=" SG CYS V 799 " distance=2.03 Simple disulfide: pdb=" SG CYS V 792 " - pdb=" SG CYS V 827 " distance=2.03 Simple disulfide: pdb=" SG CYS V 810 " - pdb=" SG CYS V 821 " distance=2.04 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS V1097 " - pdb=" SG CYS X1097 " distance=2.02 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 V1142 " - pdb=" SG CYS X1142 " distance=2.04 Simple disulfide: pdb=" SG CYS V1149 " - pdb=" SG CYS V1169 " distance=2.03 Simple disulfide: pdb=" SG CYS V1153 " - pdb=" SG CYS V1165 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS V1222 " - pdb=" SG CYS V1237 " distance=2.03 Simple disulfide: pdb=" SG CYS V1225 " - pdb=" SG CYS V1234 " distance=2.03 Simple disulfide: pdb=" SG CYS X 767 " - pdb=" SG CYS X 808 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS X 792 " - pdb=" SG CYS X 827 " distance=2.03 Simple disulfide: pdb=" SG CYS X 810 " - pdb=" SG CYS X 821 " distance=2.04 Simple disulfide: pdb=" SG CYS X 829 " - pdb=" SG CYS X 851 " distance=2.03 Simple disulfide: pdb=" SG CYS X 846 " - pdb=" SG CYS X 863 " distance=2.03 Simple disulfide: pdb=" SG CYS X 849 " - pdb=" SG CYS X 858 " distance=2.03 Simple disulfide: pdb=" SG CYS X 867 " - pdb=" SG CYS X 996 " distance=2.03 Simple disulfide: pdb=" SG CYS X 889 " - pdb=" SG CYS X1031 " distance=2.03 Simple disulfide: pdb=" SG CYS X 898 " - pdb=" SG CYS X 993 " distance=2.03 Simple disulfide: pdb=" SG CYS X 914 " - pdb=" SG CYS X 921 " distance=2.03 Simple disulfide: pdb=" SG CYS X1046 " - pdb=" SG CYS X1089 " distance=2.03 Simple disulfide: pdb=" SG CYS X1060 " - pdb=" SG CYS X1084 " distance=2.03 Simple disulfide: pdb=" SG CYS X1071 " - pdb=" SG CYS X1111 " distance=2.03 Simple disulfide: pdb=" SG CYS X1091 " - pdb=" SG CYS X1099 " distance=2.03 Simple disulfide: pdb=" SG CYS X1101 " - pdb=" SG CYS X1126 " distance=2.03 Simple disulfide: pdb=" SG CYS X1130 " - pdb=" SG CYS X1173 " distance=2.03 Simple disulfide: pdb=" SG CYS X1149 " - pdb=" SG CYS X1169 " distance=2.03 Simple disulfide: pdb=" SG CYS X1153 " - pdb=" SG CYS X1165 " distance=2.03 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=2.03 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 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 "HETATMA0KY0 O5 NAG I 802 .*. 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 156 " " NAG A 802 " - " ASN A 99 " " NAG B 801 " - " ASN B 156 " " NAG B 802 " - " ASN B 99 " " NAG C1301 " - " ASN C 857 " " NAG C1302 " - " ASN C1147 " " NAG D1301 " - " ASN D 857 " " NAG E 801 " - " ASN E 156 " " NAG E 802 " - " ASN E 99 " " NAG F1301 " - " ASN F 857 " " NAG F1302 " - " ASN F1147 " " NAG F1303 " - " ASN F1231 " " NAG G 801 " - " ASN G 156 " " NAG G 802 " - " ASN G 99 " " NAG H1301 " - " ASN H 857 " " NAG H1302 " - " ASN H1147 " " NAG I 801 " - " ASN I 156 " " NAG I 802 " - " ASN I 99 " " NAG J1301 " - " ASN J 857 " " NAG J1302 " - " ASN J1147 " " NAG K 801 " - " ASN K 156 " " NAG K 802 " - " ASN K 99 " " NAG L1301 " - " ASN L 857 " " NAG L1302 " - " ASN L1147 " " NAG Q 801 " - " ASN Q 156 " " NAG Q 802 " - " ASN Q 99 " " NAG R1301 " - " ASN R 857 " " NAG R1302 " - " ASN R1147 " " NAG S 801 " - " ASN S 156 " " NAG S 802 " - " ASN S 99 " " NAG T1301 " - " ASN T 857 " " NAG U 801 " - " ASN U 156 " " NAG U 802 " - " ASN U 99 " " NAG V1301 " - " ASN V 857 " " NAG V1302 " - " ASN V1147 " " NAG W 801 " - " ASN W 156 " " NAG W 802 " - " ASN W 99 " " NAG X1301 " - " ASN X 857 " " NAG X1302 " - " ASN X1147 " " NAG Z1301 " - " ASN Z 857 " " NAG a 801 " - " ASN a 156 " " NAG a 802 " - " ASN a 99 " Time building additional restraints: 31.65 Conformation dependent library (CDL) restraints added in 23.4 seconds 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 30688 Finding SS restraints... Secondary structure from input PDB file: 390 helices and 336 sheets defined 17.5% alpha, 14.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.00 Creating SS restraints... Processing helix chain 'A' and resid 114 through 118 removed outlier: 3.843A pdb=" N GLY A 117 " --> pdb=" O ALA A 114 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 212 removed outlier: 3.870A pdb=" N ASN A 211 " --> pdb=" O SER A 208 " (cutoff:3.500A) removed outlier: 3.551A 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: 4.229A pdb=" N GLN A 218 " --> pdb=" O GLY A 215 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 231 removed outlier: 4.309A pdb=" N CYS A 225 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU A 228 " --> pdb=" O GLN A 224 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LYS A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR A 231 " --> pdb=" O LEU A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 235 Processing helix chain 'A' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU A 251 " --> pdb=" O VAL A 247 " (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 277 removed outlier: 3.753A pdb=" N TYR A 271 " --> pdb=" O ALA A 267 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG A 273 " --> pdb=" O LEU A 269 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 348 Processing helix chain 'A' and resid 514 through 517 Processing helix chain 'A' and resid 545 through 550 Processing helix chain 'A' and resid 551 through 553 No H-bonds generated for 'chain 'A' and resid 551 through 553' Processing helix chain 'A' and resid 575 through 584 removed outlier: 4.722A pdb=" N PHE A 579 " --> pdb=" O ARG A 575 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU A 581 " --> pdb=" O THR A 577 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS A 584 " --> pdb=" O SER A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 585 through 588 Processing helix chain 'A' and resid 589 through 596 removed outlier: 5.124A pdb=" N ALA A 594 " --> pdb=" O THR A 591 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS A 596 " --> pdb=" O GLU A 593 " (cutoff:3.500A) Processing helix chain 'A' and resid 601 through 613 removed outlier: 3.539A pdb=" N CYS A 608 " --> pdb=" O TYR A 604 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG A 609 " --> pdb=" O LEU A 605 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TYR A 610 " --> pdb=" O ARG A 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS A 613 " --> pdb=" O ARG A 609 " (cutoff:3.500A) Processing helix chain 'A' and resid 617 through 624 removed outlier: 3.593A pdb=" N CYS A 621 " --> pdb=" O ASP A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 625 through 634 removed outlier: 3.562A pdb=" N TYR A 629 " --> pdb=" O ALA A 625 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA A 632 " --> pdb=" O SER A 628 " (cutoff:3.500A) Processing helix chain 'A' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU A 672 " --> pdb=" O THR A 668 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER A 673 " --> pdb=" O CYS A 669 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1017 through 1022 Processing helix chain 'Z' and resid 1023 through 1026 removed outlier: 3.907A pdb=" N LYS Z1026 " --> pdb=" O ASN Z1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 1023 through 1026' Processing helix chain 'Z' and resid 1049 through 1060 removed outlier: 3.524A pdb=" N THR Z1054 " --> pdb=" O ILE Z1050 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1061 through 1064 Processing helix chain 'Z' and resid 1068 through 1073 removed outlier: 3.878A pdb=" N LYS Z1073 " --> pdb=" O GLN Z1069 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1077 through 1091 removed outlier: 3.529A pdb=" N VAL Z1083 " --> pdb=" O PRO Z1079 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N CYS Z1084 " --> pdb=" O TYR Z1080 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1097 through 1114 removed outlier: 5.004A pdb=" N THR Z1103 " --> pdb=" O CYS Z1099 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE Z1104 " --> pdb=" O PHE Z1100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA Z1105 " --> pdb=" O CYS Z1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR Z1107 " --> pdb=" O THR Z1103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL Z1110 " --> pdb=" O ALA Z1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS Z1114 " --> pdb=" O VAL Z1110 " (cutoff:3.500A) Processing helix chain 'Z' and resid 1192 through 1196 Processing helix chain 'B' and resid 114 through 118 removed outlier: 3.844A 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 208 through 212 removed outlier: 3.868A pdb=" N ASN B 211 " --> pdb=" O SER B 208 " (cutoff:3.500A) removed outlier: 3.550A 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: 4.228A pdb=" N GLN B 218 " --> pdb=" O GLY B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 231 removed outlier: 4.309A pdb=" N CYS B 225 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N LEU B 228 " --> pdb=" O GLN B 224 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LYS B 229 " --> pdb=" O CYS B 225 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR B 231 " --> pdb=" O LEU B 227 " (cutoff:3.500A) Processing helix chain 'B' and resid 232 through 235 Processing helix chain 'B' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU B 251 " --> pdb=" O VAL B 247 " (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 277 removed outlier: 3.756A pdb=" N TYR B 271 " --> pdb=" O ALA B 267 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG B 273 " --> pdb=" O LEU B 269 " (cutoff:3.500A) Processing helix chain 'B' and resid 344 through 348 Processing helix chain 'B' and resid 514 through 517 Processing helix chain 'B' and resid 545 through 550 Processing helix chain 'B' and resid 551 through 553 No H-bonds generated for 'chain 'B' and resid 551 through 553' Processing helix chain 'B' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE B 579 " --> pdb=" O ARG B 575 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU B 581 " --> pdb=" O THR B 577 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS B 584 " --> pdb=" O SER B 580 " (cutoff:3.500A) Processing helix chain 'B' and resid 585 through 588 Processing helix chain 'B' and resid 589 through 596 removed outlier: 5.125A pdb=" N ALA B 594 " --> pdb=" O THR B 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS B 596 " --> pdb=" O GLU B 593 " (cutoff:3.500A) Processing helix chain 'B' and resid 601 through 613 removed outlier: 3.538A pdb=" N CYS B 608 " --> pdb=" O TYR B 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG B 609 " --> pdb=" O LEU B 605 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TYR B 610 " --> pdb=" O ARG B 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS B 613 " --> pdb=" O ARG B 609 " (cutoff:3.500A) Processing helix chain 'B' and resid 617 through 624 removed outlier: 3.593A pdb=" N CYS B 621 " --> pdb=" O ASP B 617 " (cutoff:3.500A) Processing helix chain 'B' and resid 625 through 634 removed outlier: 3.560A pdb=" N TYR B 629 " --> pdb=" O ALA B 625 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA B 632 " --> pdb=" O SER B 628 " (cutoff:3.500A) Processing helix chain 'B' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU B 672 " --> pdb=" O THR B 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER B 673 " --> pdb=" O CYS B 669 " (cutoff:3.500A) Processing helix chain 'b' and resid 1017 through 1022 Processing helix chain 'b' and resid 1023 through 1026 removed outlier: 3.904A pdb=" N LYS b1026 " --> pdb=" O ASN b1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 1023 through 1026' Processing helix chain 'b' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR b1054 " --> pdb=" O ILE b1050 " (cutoff:3.500A) Processing helix chain 'b' and resid 1061 through 1064 Processing helix chain 'b' and resid 1068 through 1073 removed outlier: 3.879A pdb=" N LYS b1073 " --> pdb=" O GLN b1069 " (cutoff:3.500A) Processing helix chain 'b' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL b1083 " --> pdb=" O PRO b1079 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N CYS b1084 " --> pdb=" O TYR b1080 " (cutoff:3.500A) Processing helix chain 'b' and resid 1097 through 1114 removed outlier: 5.001A pdb=" N THR b1103 " --> pdb=" O CYS b1099 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE b1104 " --> pdb=" O PHE b1100 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA b1105 " --> pdb=" O CYS b1101 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR b1107 " --> pdb=" O THR b1103 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL b1110 " --> pdb=" O ALA b1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS b1114 " --> pdb=" O VAL b1110 " (cutoff:3.500A) Processing helix chain 'b' and resid 1192 through 1196 Processing helix chain 'E' and resid 114 through 118 removed outlier: 3.843A 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 208 through 212 removed outlier: 3.870A pdb=" N ASN E 211 " --> pdb=" O SER E 208 " (cutoff:3.500A) removed outlier: 3.548A 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: 4.229A pdb=" N GLN E 218 " --> pdb=" O GLY E 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS E 225 " --> pdb=" O LEU E 221 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LEU E 228 " --> pdb=" O GLN E 224 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LYS E 229 " --> pdb=" O CYS E 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR E 231 " --> pdb=" O LEU E 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 232 through 235 Processing helix chain 'E' and resid 243 through 251 removed outlier: 3.557A pdb=" N GLU E 251 " --> pdb=" O VAL E 247 " (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 277 removed outlier: 3.752A pdb=" N TYR E 271 " --> pdb=" O ALA E 267 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG E 273 " --> pdb=" O LEU E 269 " (cutoff:3.500A) Processing helix chain 'E' and resid 344 through 348 Processing helix chain 'E' and resid 514 through 517 Processing helix chain 'E' and resid 545 through 550 Processing helix chain 'E' and resid 551 through 553 No H-bonds generated for 'chain 'E' and resid 551 through 553' Processing helix chain 'E' and resid 575 through 584 removed outlier: 4.721A pdb=" N PHE E 579 " --> pdb=" O ARG E 575 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU E 581 " --> pdb=" O THR E 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS E 584 " --> pdb=" O SER E 580 " (cutoff:3.500A) Processing helix chain 'E' and resid 585 through 588 Processing helix chain 'E' and resid 589 through 596 removed outlier: 5.124A pdb=" N ALA E 594 " --> pdb=" O THR E 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS E 596 " --> pdb=" O GLU E 593 " (cutoff:3.500A) Processing helix chain 'E' and resid 601 through 613 removed outlier: 3.537A pdb=" N CYS E 608 " --> pdb=" O TYR E 604 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG E 609 " --> pdb=" O LEU E 605 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR E 610 " --> pdb=" O ARG E 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS E 613 " --> pdb=" O ARG E 609 " (cutoff:3.500A) Processing helix chain 'E' and resid 617 through 624 removed outlier: 3.593A pdb=" N CYS E 621 " --> pdb=" O ASP E 617 " (cutoff:3.500A) Processing helix chain 'E' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR E 629 " --> pdb=" O ALA E 625 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA E 632 " --> pdb=" O SER E 628 " (cutoff:3.500A) Processing helix chain 'E' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU E 672 " --> pdb=" O THR E 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER E 673 " --> pdb=" O CYS E 669 " (cutoff:3.500A) Processing helix chain 'G' and resid 114 through 118 removed outlier: 3.843A pdb=" N GLY G 117 " --> pdb=" O ALA G 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 155 Processing helix chain 'G' and resid 208 through 212 removed outlier: 3.868A pdb=" N ASN G 211 " --> pdb=" O SER G 208 " (cutoff:3.500A) removed outlier: 3.550A 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: 4.227A pdb=" N GLN G 218 " --> pdb=" O GLY G 215 " (cutoff:3.500A) Processing helix chain 'G' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS G 225 " --> pdb=" O LEU G 221 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N LEU G 228 " --> pdb=" O GLN G 224 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LYS G 229 " --> pdb=" O CYS G 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR G 231 " --> pdb=" O LEU G 227 " (cutoff:3.500A) Processing helix chain 'G' and resid 232 through 235 Processing helix chain 'G' and resid 243 through 251 removed outlier: 3.558A pdb=" N GLU G 251 " --> pdb=" O VAL G 247 " (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 277 removed outlier: 3.755A pdb=" N TYR G 271 " --> pdb=" O ALA G 267 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG G 273 " --> pdb=" O LEU G 269 " (cutoff:3.500A) Processing helix chain 'G' and resid 344 through 348 Processing helix chain 'G' and resid 514 through 517 Processing helix chain 'G' and resid 545 through 550 Processing helix chain 'G' and resid 551 through 553 No H-bonds generated for 'chain 'G' and resid 551 through 553' Processing helix chain 'G' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE G 579 " --> pdb=" O ARG G 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU G 581 " --> pdb=" O THR G 577 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N CYS G 584 " --> pdb=" O SER G 580 " (cutoff:3.500A) Processing helix chain 'G' and resid 585 through 588 Processing helix chain 'G' and resid 589 through 596 removed outlier: 5.125A pdb=" N ALA G 594 " --> pdb=" O THR G 591 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS G 596 " --> pdb=" O GLU G 593 " (cutoff:3.500A) Processing helix chain 'G' and resid 601 through 613 removed outlier: 3.539A pdb=" N CYS G 608 " --> pdb=" O TYR G 604 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG G 609 " --> pdb=" O LEU G 605 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N TYR G 610 " --> pdb=" O ARG G 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS G 613 " --> pdb=" O ARG G 609 " (cutoff:3.500A) Processing helix chain 'G' and resid 617 through 624 removed outlier: 3.595A pdb=" N CYS G 621 " --> pdb=" O ASP G 617 " (cutoff:3.500A) Processing helix chain 'G' and resid 625 through 634 removed outlier: 3.562A pdb=" N TYR G 629 " --> pdb=" O ALA G 625 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA G 632 " --> pdb=" O SER G 628 " (cutoff:3.500A) Processing helix chain 'G' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU G 672 " --> pdb=" O THR G 668 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N SER G 673 " --> pdb=" O CYS G 669 " (cutoff:3.500A) Processing helix chain 'I' and resid 114 through 118 removed outlier: 3.844A 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 208 through 212 removed outlier: 3.869A pdb=" N ASN I 211 " --> pdb=" O SER I 208 " (cutoff:3.500A) removed outlier: 3.547A 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: 4.229A pdb=" N GLN I 218 " --> pdb=" O GLY I 215 " (cutoff:3.500A) Processing helix chain 'I' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS I 225 " --> pdb=" O LEU I 221 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU I 228 " --> pdb=" O GLN I 224 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LYS I 229 " --> pdb=" O CYS I 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR I 231 " --> pdb=" O LEU I 227 " (cutoff:3.500A) Processing helix chain 'I' and resid 232 through 235 Processing helix chain 'I' and resid 243 through 251 removed outlier: 3.560A pdb=" N GLU I 251 " --> pdb=" O VAL I 247 " (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 277 removed outlier: 3.756A pdb=" N TYR I 271 " --> pdb=" O ALA I 267 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG I 273 " --> pdb=" O LEU I 269 " (cutoff:3.500A) Processing helix chain 'I' and resid 344 through 348 Processing helix chain 'I' and resid 514 through 517 Processing helix chain 'I' and resid 545 through 550 Processing helix chain 'I' and resid 551 through 553 No H-bonds generated for 'chain 'I' and resid 551 through 553' Processing helix chain 'I' and resid 575 through 584 removed outlier: 4.722A pdb=" N PHE I 579 " --> pdb=" O ARG I 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU I 581 " --> pdb=" O THR I 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS I 584 " --> pdb=" O SER I 580 " (cutoff:3.500A) Processing helix chain 'I' and resid 585 through 588 Processing helix chain 'I' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA I 594 " --> pdb=" O THR I 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS I 596 " --> pdb=" O GLU I 593 " (cutoff:3.500A) Processing helix chain 'I' and resid 601 through 613 removed outlier: 3.538A pdb=" N CYS I 608 " --> pdb=" O TYR I 604 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG I 609 " --> pdb=" O LEU I 605 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TYR I 610 " --> pdb=" O ARG I 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS I 613 " --> pdb=" O ARG I 609 " (cutoff:3.500A) Processing helix chain 'I' and resid 617 through 624 removed outlier: 3.592A pdb=" N CYS I 621 " --> pdb=" O ASP I 617 " (cutoff:3.500A) Processing helix chain 'I' and resid 625 through 634 removed outlier: 3.562A pdb=" N TYR I 629 " --> pdb=" O ALA I 625 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA I 632 " --> pdb=" O SER I 628 " (cutoff:3.500A) Processing helix chain 'I' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU I 672 " --> pdb=" O THR I 668 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N SER I 673 " --> pdb=" O CYS I 669 " (cutoff:3.500A) Processing helix chain 'K' and resid 114 through 118 removed outlier: 3.842A 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 208 through 212 removed outlier: 3.870A pdb=" N ASN K 211 " --> pdb=" O SER K 208 " (cutoff:3.500A) removed outlier: 3.549A 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: 4.227A pdb=" N GLN K 218 " --> pdb=" O GLY K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS K 225 " --> pdb=" O LEU K 221 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LEU K 228 " --> pdb=" O GLN K 224 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LYS K 229 " --> pdb=" O CYS K 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR K 231 " --> pdb=" O LEU K 227 " (cutoff:3.500A) Processing helix chain 'K' and resid 232 through 235 Processing helix chain 'K' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU K 251 " --> pdb=" O VAL K 247 " (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 277 removed outlier: 3.755A pdb=" N TYR K 271 " --> pdb=" O ALA K 267 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG K 273 " --> pdb=" O LEU K 269 " (cutoff:3.500A) Processing helix chain 'K' and resid 344 through 348 Processing helix chain 'K' and resid 514 through 517 Processing helix chain 'K' and resid 545 through 550 Processing helix chain 'K' and resid 551 through 553 No H-bonds generated for 'chain 'K' and resid 551 through 553' Processing helix chain 'K' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE K 579 " --> pdb=" O ARG K 575 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU K 581 " --> pdb=" O THR K 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS K 584 " --> pdb=" O SER K 580 " (cutoff:3.500A) Processing helix chain 'K' and resid 585 through 588 Processing helix chain 'K' and resid 589 through 596 removed outlier: 5.125A pdb=" N ALA K 594 " --> pdb=" O THR K 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS K 596 " --> pdb=" O GLU K 593 " (cutoff:3.500A) Processing helix chain 'K' and resid 601 through 613 removed outlier: 3.537A pdb=" N CYS K 608 " --> pdb=" O TYR K 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG K 609 " --> pdb=" O LEU K 605 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR K 610 " --> pdb=" O ARG K 606 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N CYS K 613 " --> pdb=" O ARG K 609 " (cutoff:3.500A) Processing helix chain 'K' and resid 617 through 624 removed outlier: 3.592A pdb=" N CYS K 621 " --> pdb=" O ASP K 617 " (cutoff:3.500A) Processing helix chain 'K' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR K 629 " --> pdb=" O ALA K 625 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA K 632 " --> pdb=" O SER K 628 " (cutoff:3.500A) Processing helix chain 'K' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU K 672 " --> pdb=" O THR K 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER K 673 " --> pdb=" O CYS K 669 " (cutoff:3.500A) Processing helix chain 'M' and resid 114 through 118 removed outlier: 3.844A 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 208 through 212 removed outlier: 3.869A pdb=" N ASN M 211 " --> pdb=" O SER M 208 " (cutoff:3.500A) removed outlier: 3.548A 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: 4.228A pdb=" N GLN M 218 " --> pdb=" O GLY M 215 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS M 225 " --> pdb=" O LEU M 221 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N LEU M 228 " --> pdb=" O GLN M 224 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LYS M 229 " --> pdb=" O CYS M 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR M 231 " --> pdb=" O LEU M 227 " (cutoff:3.500A) Processing helix chain 'M' and resid 232 through 235 Processing helix chain 'M' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU M 251 " --> pdb=" O VAL M 247 " (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 277 removed outlier: 3.753A pdb=" N TYR M 271 " --> pdb=" O ALA M 267 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG M 273 " --> pdb=" O LEU M 269 " (cutoff:3.500A) Processing helix chain 'M' and resid 344 through 348 Processing helix chain 'M' and resid 514 through 517 Processing helix chain 'M' and resid 545 through 550 Processing helix chain 'M' and resid 551 through 553 No H-bonds generated for 'chain 'M' and resid 551 through 553' Processing helix chain 'M' and resid 575 through 584 removed outlier: 4.721A pdb=" N PHE M 579 " --> pdb=" O ARG M 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU M 581 " --> pdb=" O THR M 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS M 584 " --> pdb=" O SER M 580 " (cutoff:3.500A) Processing helix chain 'M' and resid 585 through 588 Processing helix chain 'M' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA M 594 " --> pdb=" O THR M 591 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS M 596 " --> pdb=" O GLU M 593 " (cutoff:3.500A) Processing helix chain 'M' and resid 601 through 613 removed outlier: 3.539A pdb=" N CYS M 608 " --> pdb=" O TYR M 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG M 609 " --> pdb=" O LEU M 605 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR M 610 " --> pdb=" O ARG M 606 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N CYS M 613 " --> pdb=" O ARG M 609 " (cutoff:3.500A) Processing helix chain 'M' and resid 617 through 624 removed outlier: 3.594A pdb=" N CYS M 621 " --> pdb=" O ASP M 617 " (cutoff:3.500A) Processing helix chain 'M' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR M 629 " --> pdb=" O ALA M 625 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA M 632 " --> pdb=" O SER M 628 " (cutoff:3.500A) Processing helix chain 'M' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU M 672 " --> pdb=" O THR M 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER M 673 " --> pdb=" O CYS M 669 " (cutoff:3.500A) Processing helix chain 'O' and resid 114 through 118 removed outlier: 3.843A 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 208 through 212 removed outlier: 3.869A pdb=" N ASN O 211 " --> pdb=" O SER O 208 " (cutoff:3.500A) removed outlier: 3.548A 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: 4.227A pdb=" N GLN O 218 " --> pdb=" O GLY O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 221 through 231 removed outlier: 4.311A pdb=" N CYS O 225 " --> pdb=" O LEU O 221 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N LEU O 228 " --> pdb=" O GLN O 224 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LYS O 229 " --> pdb=" O CYS O 225 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR O 231 " --> pdb=" O LEU O 227 " (cutoff:3.500A) Processing helix chain 'O' and resid 232 through 235 Processing helix chain 'O' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU O 251 " --> pdb=" O VAL O 247 " (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 277 removed outlier: 3.753A pdb=" N TYR O 271 " --> pdb=" O ALA O 267 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG O 273 " --> pdb=" O LEU O 269 " (cutoff:3.500A) Processing helix chain 'O' and resid 344 through 348 Processing helix chain 'O' and resid 514 through 517 Processing helix chain 'O' and resid 545 through 550 Processing helix chain 'O' and resid 551 through 553 No H-bonds generated for 'chain 'O' and resid 551 through 553' Processing helix chain 'O' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE O 579 " --> pdb=" O ARG O 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU O 581 " --> pdb=" O THR O 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS O 584 " --> pdb=" O SER O 580 " (cutoff:3.500A) Processing helix chain 'O' and resid 585 through 588 Processing helix chain 'O' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA O 594 " --> pdb=" O THR O 591 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N HIS O 596 " --> pdb=" O GLU O 593 " (cutoff:3.500A) Processing helix chain 'O' and resid 601 through 613 removed outlier: 3.538A pdb=" N CYS O 608 " --> pdb=" O TYR O 604 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG O 609 " --> pdb=" O LEU O 605 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR O 610 " --> pdb=" O ARG O 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS O 613 " --> pdb=" O ARG O 609 " (cutoff:3.500A) Processing helix chain 'O' and resid 617 through 624 removed outlier: 3.594A pdb=" N CYS O 621 " --> pdb=" O ASP O 617 " (cutoff:3.500A) Processing helix chain 'O' and resid 625 through 634 removed outlier: 3.562A pdb=" N TYR O 629 " --> pdb=" O ALA O 625 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA O 632 " --> pdb=" O SER O 628 " (cutoff:3.500A) Processing helix chain 'O' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU O 672 " --> pdb=" O THR O 668 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER O 673 " --> pdb=" O CYS O 669 " (cutoff:3.500A) Processing helix chain 'Q' and resid 114 through 118 removed outlier: 3.844A 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 208 through 212 removed outlier: 3.870A pdb=" N ASN Q 211 " --> pdb=" O SER Q 208 " (cutoff:3.500A) removed outlier: 3.549A 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: 4.227A pdb=" N GLN Q 218 " --> pdb=" O GLY Q 215 " (cutoff:3.500A) Processing helix chain 'Q' and resid 221 through 231 removed outlier: 4.311A pdb=" N CYS Q 225 " --> pdb=" O LEU Q 221 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N LEU Q 228 " --> pdb=" O GLN Q 224 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LYS Q 229 " --> pdb=" O CYS Q 225 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N THR Q 231 " --> pdb=" O LEU Q 227 " (cutoff:3.500A) Processing helix chain 'Q' and resid 232 through 235 Processing helix chain 'Q' and resid 243 through 251 removed outlier: 3.558A pdb=" N GLU Q 251 " --> pdb=" O VAL Q 247 " (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 277 removed outlier: 3.755A pdb=" N TYR Q 271 " --> pdb=" O ALA Q 267 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG Q 273 " --> pdb=" O LEU Q 269 " (cutoff:3.500A) Processing helix chain 'Q' and resid 344 through 348 Processing helix chain 'Q' and resid 514 through 517 Processing helix chain 'Q' and resid 545 through 550 Processing helix chain 'Q' and resid 551 through 553 No H-bonds generated for 'chain 'Q' and resid 551 through 553' Processing helix chain 'Q' and resid 575 through 584 removed outlier: 4.722A pdb=" N PHE Q 579 " --> pdb=" O ARG Q 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU Q 581 " --> pdb=" O THR Q 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS Q 584 " --> pdb=" O SER Q 580 " (cutoff:3.500A) Processing helix chain 'Q' and resid 585 through 588 Processing helix chain 'Q' and resid 589 through 596 removed outlier: 5.124A pdb=" N ALA Q 594 " --> pdb=" O THR Q 591 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS Q 596 " --> pdb=" O GLU Q 593 " (cutoff:3.500A) Processing helix chain 'Q' and resid 601 through 613 removed outlier: 3.538A pdb=" N CYS Q 608 " --> pdb=" O TYR Q 604 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG Q 609 " --> pdb=" O LEU Q 605 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TYR Q 610 " --> pdb=" O ARG Q 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS Q 613 " --> pdb=" O ARG Q 609 " (cutoff:3.500A) Processing helix chain 'Q' and resid 617 through 624 removed outlier: 3.595A pdb=" N CYS Q 621 " --> pdb=" O ASP Q 617 " (cutoff:3.500A) Processing helix chain 'Q' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR Q 629 " --> pdb=" O ALA Q 625 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA Q 632 " --> pdb=" O SER Q 628 " (cutoff:3.500A) Processing helix chain 'Q' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU Q 672 " --> pdb=" O THR Q 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER Q 673 " --> pdb=" O CYS Q 669 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 118 removed outlier: 3.843A pdb=" N GLY S 117 " --> pdb=" O ALA S 114 " (cutoff:3.500A) Processing helix chain 'S' and resid 152 through 155 Processing helix chain 'S' and resid 208 through 212 removed outlier: 3.868A pdb=" N ASN S 211 " --> pdb=" O SER S 208 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE S 212 " --> pdb=" O SER S 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 208 through 212' Processing helix chain 'S' and resid 214 through 219 removed outlier: 4.228A pdb=" N GLN S 218 " --> pdb=" O GLY S 215 " (cutoff:3.500A) Processing helix chain 'S' and resid 221 through 231 removed outlier: 4.311A pdb=" N CYS S 225 " --> pdb=" O LEU S 221 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU S 228 " --> pdb=" O GLN S 224 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LYS S 229 " --> pdb=" O CYS S 225 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR S 231 " --> pdb=" O LEU S 227 " (cutoff:3.500A) Processing helix chain 'S' and resid 232 through 235 Processing helix chain 'S' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU S 251 " --> pdb=" O VAL S 247 " (cutoff:3.500A) Processing helix chain 'S' and resid 261 through 263 No H-bonds generated for 'chain 'S' and resid 261 through 263' Processing helix chain 'S' and resid 264 through 277 removed outlier: 3.753A pdb=" N TYR S 271 " --> pdb=" O ALA S 267 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG S 273 " --> pdb=" O LEU S 269 " (cutoff:3.500A) Processing helix chain 'S' and resid 344 through 348 Processing helix chain 'S' and resid 514 through 517 Processing helix chain 'S' and resid 545 through 550 Processing helix chain 'S' and resid 551 through 553 No H-bonds generated for 'chain 'S' and resid 551 through 553' Processing helix chain 'S' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE S 579 " --> pdb=" O ARG S 575 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU S 581 " --> pdb=" O THR S 577 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N CYS S 584 " --> pdb=" O SER S 580 " (cutoff:3.500A) Processing helix chain 'S' and resid 585 through 588 Processing helix chain 'S' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA S 594 " --> pdb=" O THR S 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS S 596 " --> pdb=" O GLU S 593 " (cutoff:3.500A) Processing helix chain 'S' and resid 601 through 613 removed outlier: 3.537A pdb=" N CYS S 608 " --> pdb=" O TYR S 604 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG S 609 " --> pdb=" O LEU S 605 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR S 610 " --> pdb=" O ARG S 606 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N CYS S 613 " --> pdb=" O ARG S 609 " (cutoff:3.500A) Processing helix chain 'S' and resid 617 through 624 removed outlier: 3.594A pdb=" N CYS S 621 " --> pdb=" O ASP S 617 " (cutoff:3.500A) Processing helix chain 'S' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR S 629 " --> pdb=" O ALA S 625 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA S 632 " --> pdb=" O SER S 628 " (cutoff:3.500A) Processing helix chain 'S' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU S 672 " --> pdb=" O THR S 668 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N SER S 673 " --> pdb=" O CYS S 669 " (cutoff:3.500A) Processing helix chain 'U' and resid 114 through 118 removed outlier: 3.844A pdb=" N GLY U 117 " --> pdb=" O ALA U 114 " (cutoff:3.500A) Processing helix chain 'U' and resid 208 through 212 removed outlier: 3.870A pdb=" N ASN U 211 " --> pdb=" O SER U 208 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE U 212 " --> pdb=" O SER U 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 208 through 212' Processing helix chain 'U' and resid 214 through 219 removed outlier: 4.228A pdb=" N GLN U 218 " --> pdb=" O GLY U 215 " (cutoff:3.500A) Processing helix chain 'U' and resid 221 through 231 removed outlier: 4.308A pdb=" N CYS U 225 " --> pdb=" O LEU U 221 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU U 228 " --> pdb=" O GLN U 224 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LYS U 229 " --> pdb=" O CYS U 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR U 231 " --> pdb=" O LEU U 227 " (cutoff:3.500A) Processing helix chain 'U' and resid 232 through 235 Processing helix chain 'U' and resid 243 through 251 removed outlier: 3.561A pdb=" N GLU U 251 " --> pdb=" O VAL U 247 " (cutoff:3.500A) Processing helix chain 'U' and resid 261 through 263 No H-bonds generated for 'chain 'U' and resid 261 through 263' Processing helix chain 'U' and resid 264 through 277 removed outlier: 3.754A pdb=" N TYR U 271 " --> pdb=" O ALA U 267 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG U 273 " --> pdb=" O LEU U 269 " (cutoff:3.500A) Processing helix chain 'U' and resid 344 through 348 Processing helix chain 'U' and resid 514 through 517 Processing helix chain 'U' and resid 545 through 550 Processing helix chain 'U' and resid 551 through 553 No H-bonds generated for 'chain 'U' and resid 551 through 553' Processing helix chain 'U' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE U 579 " --> pdb=" O ARG U 575 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU U 581 " --> pdb=" O THR U 577 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS U 584 " --> pdb=" O SER U 580 " (cutoff:3.500A) Processing helix chain 'U' and resid 585 through 588 Processing helix chain 'U' and resid 589 through 596 removed outlier: 5.125A pdb=" N ALA U 594 " --> pdb=" O THR U 591 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N HIS U 596 " --> pdb=" O GLU U 593 " (cutoff:3.500A) Processing helix chain 'U' and resid 601 through 613 removed outlier: 3.537A pdb=" N CYS U 608 " --> pdb=" O TYR U 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG U 609 " --> pdb=" O LEU U 605 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR U 610 " --> pdb=" O ARG U 606 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N CYS U 613 " --> pdb=" O ARG U 609 " (cutoff:3.500A) Processing helix chain 'U' and resid 617 through 624 removed outlier: 3.593A pdb=" N CYS U 621 " --> pdb=" O ASP U 617 " (cutoff:3.500A) Processing helix chain 'U' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR U 629 " --> pdb=" O ALA U 625 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ALA U 632 " --> pdb=" O SER U 628 " (cutoff:3.500A) Processing helix chain 'U' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU U 672 " --> pdb=" O THR U 668 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER U 673 " --> pdb=" O CYS U 669 " (cutoff:3.500A) Processing helix chain 'W' and resid 114 through 118 removed outlier: 3.843A pdb=" N GLY W 117 " --> pdb=" O ALA W 114 " (cutoff:3.500A) Processing helix chain 'W' and resid 152 through 155 Processing helix chain 'W' and resid 208 through 212 removed outlier: 3.868A pdb=" N ASN W 211 " --> pdb=" O SER W 208 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE W 212 " --> pdb=" O SER W 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 208 through 212' Processing helix chain 'W' and resid 214 through 219 removed outlier: 4.226A pdb=" N GLN W 218 " --> pdb=" O GLY W 215 " (cutoff:3.500A) Processing helix chain 'W' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS W 225 " --> pdb=" O LEU W 221 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N LEU W 228 " --> pdb=" O GLN W 224 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N LYS W 229 " --> pdb=" O CYS W 225 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR W 231 " --> pdb=" O LEU W 227 " (cutoff:3.500A) Processing helix chain 'W' and resid 232 through 235 Processing helix chain 'W' and resid 243 through 251 removed outlier: 3.557A pdb=" N GLU W 251 " --> pdb=" O VAL W 247 " (cutoff:3.500A) Processing helix chain 'W' and resid 261 through 263 No H-bonds generated for 'chain 'W' and resid 261 through 263' Processing helix chain 'W' and resid 264 through 277 removed outlier: 3.756A pdb=" N TYR W 271 " --> pdb=" O ALA W 267 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG W 273 " --> pdb=" O LEU W 269 " (cutoff:3.500A) Processing helix chain 'W' and resid 344 through 348 Processing helix chain 'W' and resid 514 through 517 Processing helix chain 'W' and resid 545 through 550 Processing helix chain 'W' and resid 551 through 553 No H-bonds generated for 'chain 'W' and resid 551 through 553' Processing helix chain 'W' and resid 575 through 584 removed outlier: 4.723A pdb=" N PHE W 579 " --> pdb=" O ARG W 575 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU W 581 " --> pdb=" O THR W 577 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS W 584 " --> pdb=" O SER W 580 " (cutoff:3.500A) Processing helix chain 'W' and resid 585 through 588 Processing helix chain 'W' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA W 594 " --> pdb=" O THR W 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS W 596 " --> pdb=" O GLU W 593 " (cutoff:3.500A) Processing helix chain 'W' and resid 601 through 613 removed outlier: 3.537A pdb=" N CYS W 608 " --> pdb=" O TYR W 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG W 609 " --> pdb=" O LEU W 605 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TYR W 610 " --> pdb=" O ARG W 606 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N CYS W 613 " --> pdb=" O ARG W 609 " (cutoff:3.500A) Processing helix chain 'W' and resid 617 through 624 removed outlier: 3.593A pdb=" N CYS W 621 " --> pdb=" O ASP W 617 " (cutoff:3.500A) Processing helix chain 'W' and resid 625 through 634 removed outlier: 3.560A pdb=" N TYR W 629 " --> pdb=" O ALA W 625 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA W 632 " --> pdb=" O SER W 628 " (cutoff:3.500A) Processing helix chain 'W' and resid 668 through 674 removed outlier: 4.236A pdb=" N LEU W 672 " --> pdb=" O THR W 668 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER W 673 " --> pdb=" O CYS W 669 " (cutoff:3.500A) Processing helix chain 'Y' and resid 114 through 118 removed outlier: 3.844A pdb=" N GLY Y 117 " --> pdb=" O ALA Y 114 " (cutoff:3.500A) Processing helix chain 'Y' and resid 152 through 155 Processing helix chain 'Y' and resid 208 through 212 removed outlier: 3.870A pdb=" N ASN Y 211 " --> pdb=" O SER Y 208 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE Y 212 " --> pdb=" O SER Y 209 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 208 through 212' Processing helix chain 'Y' and resid 214 through 219 removed outlier: 4.230A pdb=" N GLN Y 218 " --> pdb=" O GLY Y 215 " (cutoff:3.500A) Processing helix chain 'Y' and resid 221 through 231 removed outlier: 4.310A pdb=" N CYS Y 225 " --> pdb=" O LEU Y 221 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N LEU Y 228 " --> pdb=" O GLN Y 224 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LYS Y 229 " --> pdb=" O CYS Y 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR Y 231 " --> pdb=" O LEU Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 235 Processing helix chain 'Y' and resid 243 through 251 removed outlier: 3.557A pdb=" N GLU Y 251 " --> pdb=" O VAL Y 247 " (cutoff:3.500A) Processing helix chain 'Y' and resid 261 through 263 No H-bonds generated for 'chain 'Y' and resid 261 through 263' Processing helix chain 'Y' and resid 264 through 277 removed outlier: 3.752A pdb=" N TYR Y 271 " --> pdb=" O ALA Y 267 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ARG Y 273 " --> pdb=" O LEU Y 269 " (cutoff:3.500A) Processing helix chain 'Y' and resid 344 through 348 Processing helix chain 'Y' and resid 514 through 517 Processing helix chain 'Y' and resid 545 through 550 Processing helix chain 'Y' and resid 551 through 553 No H-bonds generated for 'chain 'Y' and resid 551 through 553' Processing helix chain 'Y' and resid 575 through 584 removed outlier: 4.720A pdb=" N PHE Y 579 " --> pdb=" O ARG Y 575 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU Y 581 " --> pdb=" O THR Y 577 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS Y 584 " --> pdb=" O SER Y 580 " (cutoff:3.500A) Processing helix chain 'Y' and resid 585 through 588 Processing helix chain 'Y' and resid 589 through 596 removed outlier: 5.126A pdb=" N ALA Y 594 " --> pdb=" O THR Y 591 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS Y 596 " --> pdb=" O GLU Y 593 " (cutoff:3.500A) Processing helix chain 'Y' and resid 601 through 613 removed outlier: 3.536A pdb=" N CYS Y 608 " --> pdb=" O TYR Y 604 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG Y 609 " --> pdb=" O LEU Y 605 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR Y 610 " --> pdb=" O ARG Y 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS Y 613 " --> pdb=" O ARG Y 609 " (cutoff:3.500A) Processing helix chain 'Y' and resid 617 through 624 removed outlier: 3.592A pdb=" N CYS Y 621 " --> pdb=" O ASP Y 617 " (cutoff:3.500A) Processing helix chain 'Y' and resid 625 through 634 removed outlier: 3.562A pdb=" N TYR Y 629 " --> pdb=" O ALA Y 625 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA Y 632 " --> pdb=" O SER Y 628 " (cutoff:3.500A) Processing helix chain 'Y' and resid 668 through 674 removed outlier: 4.234A pdb=" N LEU Y 672 " --> pdb=" O THR Y 668 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER Y 673 " --> pdb=" O CYS Y 669 " (cutoff:3.500A) Processing helix chain 'a' and resid 114 through 118 removed outlier: 3.844A 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 208 through 212 removed outlier: 3.868A pdb=" N ASN a 211 " --> pdb=" O SER a 208 " (cutoff:3.500A) removed outlier: 3.548A 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: 4.229A pdb=" N GLN a 218 " --> pdb=" O GLY a 215 " (cutoff:3.500A) Processing helix chain 'a' and resid 221 through 231 removed outlier: 4.309A pdb=" N CYS a 225 " --> pdb=" O LEU a 221 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N LEU a 228 " --> pdb=" O GLN a 224 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LYS a 229 " --> pdb=" O CYS a 225 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR a 231 " --> pdb=" O LEU a 227 " (cutoff:3.500A) Processing helix chain 'a' and resid 232 through 235 Processing helix chain 'a' and resid 243 through 251 removed outlier: 3.559A pdb=" N GLU a 251 " --> pdb=" O VAL a 247 " (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 277 removed outlier: 3.754A pdb=" N TYR a 271 " --> pdb=" O ALA a 267 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG a 273 " --> pdb=" O LEU a 269 " (cutoff:3.500A) Processing helix chain 'a' and resid 344 through 348 Processing helix chain 'a' and resid 514 through 517 Processing helix chain 'a' and resid 545 through 550 Processing helix chain 'a' and resid 551 through 553 No H-bonds generated for 'chain 'a' and resid 551 through 553' Processing helix chain 'a' and resid 575 through 584 removed outlier: 4.722A pdb=" N PHE a 579 " --> pdb=" O ARG a 575 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU a 581 " --> pdb=" O THR a 577 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N CYS a 584 " --> pdb=" O SER a 580 " (cutoff:3.500A) Processing helix chain 'a' and resid 585 through 588 Processing helix chain 'a' and resid 589 through 596 removed outlier: 5.125A pdb=" N ALA a 594 " --> pdb=" O THR a 591 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N HIS a 596 " --> pdb=" O GLU a 593 " (cutoff:3.500A) Processing helix chain 'a' and resid 601 through 613 removed outlier: 3.539A pdb=" N CYS a 608 " --> pdb=" O TYR a 604 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ARG a 609 " --> pdb=" O LEU a 605 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N TYR a 610 " --> pdb=" O ARG a 606 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N CYS a 613 " --> pdb=" O ARG a 609 " (cutoff:3.500A) Processing helix chain 'a' and resid 617 through 624 removed outlier: 3.592A pdb=" N CYS a 621 " --> pdb=" O ASP a 617 " (cutoff:3.500A) Processing helix chain 'a' and resid 625 through 634 removed outlier: 3.561A pdb=" N TYR a 629 " --> pdb=" O ALA a 625 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ALA a 632 " --> pdb=" O SER a 628 " (cutoff:3.500A) Processing helix chain 'a' and resid 668 through 674 removed outlier: 4.235A pdb=" N LEU a 672 " --> pdb=" O THR a 668 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER a 673 " --> pdb=" O CYS a 669 " (cutoff:3.500A) Processing helix chain 'C' and resid 1017 through 1022 Processing helix chain 'C' and resid 1023 through 1026 removed outlier: 3.904A pdb=" N LYS C1026 " --> pdb=" O ASN C1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1023 through 1026' Processing helix chain 'C' and resid 1049 through 1060 removed outlier: 3.523A pdb=" N THR C1054 " --> pdb=" O ILE C1050 " (cutoff:3.500A) Processing helix chain 'C' and resid 1061 through 1064 Processing helix chain 'C' and resid 1068 through 1073 removed outlier: 3.875A pdb=" N LYS C1073 " --> pdb=" O GLN C1069 " (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) removed outlier: 3.636A pdb=" N CYS C1084 " --> pdb=" O TYR C1080 " (cutoff:3.500A) Processing helix chain 'C' and resid 1097 through 1114 removed outlier: 5.000A pdb=" N THR C1103 " --> pdb=" O CYS C1099 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE C1104 " --> pdb=" O PHE C1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA C1105 " --> pdb=" O CYS C1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR C1107 " --> pdb=" O THR C1103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL C1110 " --> pdb=" O ALA C1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS C1114 " --> pdb=" O VAL C1110 " (cutoff:3.500A) Processing helix chain 'C' and resid 1192 through 1196 Processing helix chain 'D' and resid 1017 through 1022 Processing helix chain 'D' and resid 1023 through 1026 removed outlier: 3.905A pdb=" N LYS D1026 " --> pdb=" O ASN D1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1023 through 1026' Processing helix chain 'D' and resid 1049 through 1060 removed outlier: 3.523A pdb=" N THR D1054 " --> pdb=" O ILE D1050 " (cutoff:3.500A) Processing helix chain 'D' and resid 1061 through 1064 Processing helix chain 'D' and resid 1068 through 1073 removed outlier: 3.876A pdb=" N LYS D1073 " --> pdb=" O GLN D1069 " (cutoff:3.500A) Processing helix chain 'D' and resid 1077 through 1091 removed outlier: 3.529A pdb=" N VAL D1083 " --> pdb=" O PRO D1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS D1084 " --> pdb=" O TYR D1080 " (cutoff:3.500A) Processing helix chain 'D' and resid 1097 through 1114 removed outlier: 5.004A pdb=" N THR D1103 " --> pdb=" O CYS D1099 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE D1104 " --> pdb=" O PHE D1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA D1105 " --> pdb=" O CYS D1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR D1107 " --> pdb=" O THR D1103 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL D1110 " --> pdb=" O ALA D1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS D1114 " --> pdb=" O VAL D1110 " (cutoff:3.500A) Processing helix chain 'D' and resid 1192 through 1196 Processing helix chain 'F' and resid 1017 through 1022 Processing helix chain 'F' and resid 1023 through 1026 removed outlier: 3.907A pdb=" N LYS F1026 " --> pdb=" O ASN F1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1023 through 1026' Processing helix chain 'F' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR F1054 " --> pdb=" O ILE F1050 " (cutoff:3.500A) Processing helix chain 'F' and resid 1061 through 1064 Processing helix chain 'F' and resid 1068 through 1073 removed outlier: 3.878A pdb=" N LYS F1073 " --> pdb=" O GLN F1069 " (cutoff:3.500A) Processing helix chain 'F' and resid 1077 through 1091 removed outlier: 3.529A pdb=" N VAL F1083 " --> pdb=" O PRO F1079 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS F1084 " --> pdb=" O TYR F1080 " (cutoff:3.500A) Processing helix chain 'F' and resid 1097 through 1114 removed outlier: 5.004A pdb=" N THR F1103 " --> pdb=" O CYS F1099 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE F1104 " --> pdb=" O PHE F1100 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA F1105 " --> pdb=" O CYS F1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR F1107 " --> pdb=" O THR F1103 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL F1110 " --> pdb=" O ALA F1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS F1114 " --> pdb=" O VAL F1110 " (cutoff:3.500A) Processing helix chain 'F' and resid 1192 through 1196 Processing helix chain 'H' and resid 1017 through 1022 Processing helix chain 'H' and resid 1023 through 1026 removed outlier: 3.906A pdb=" N LYS H1026 " --> pdb=" O ASN H1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1023 through 1026' Processing helix chain 'H' and resid 1049 through 1060 removed outlier: 3.524A pdb=" N THR H1054 " --> pdb=" O ILE H1050 " (cutoff:3.500A) Processing helix chain 'H' and resid 1061 through 1064 Processing helix chain 'H' and resid 1068 through 1073 removed outlier: 3.877A pdb=" N LYS H1073 " --> pdb=" O GLN H1069 " (cutoff:3.500A) Processing helix chain 'H' and resid 1077 through 1091 removed outlier: 3.527A pdb=" N VAL H1083 " --> pdb=" O PRO H1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS H1084 " --> pdb=" O TYR H1080 " (cutoff:3.500A) Processing helix chain 'H' and resid 1097 through 1114 removed outlier: 5.000A pdb=" N THR H1103 " --> pdb=" O CYS H1099 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N ILE H1104 " --> pdb=" O PHE H1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA H1105 " --> pdb=" O CYS H1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR H1107 " --> pdb=" O THR H1103 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL H1110 " --> pdb=" O ALA H1106 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS H1114 " --> pdb=" O VAL H1110 " (cutoff:3.500A) Processing helix chain 'H' and resid 1192 through 1196 Processing helix chain 'J' and resid 1017 through 1022 Processing helix chain 'J' and resid 1023 through 1026 removed outlier: 3.904A pdb=" N LYS J1026 " --> pdb=" O ASN J1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 1023 through 1026' Processing helix chain 'J' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR J1054 " --> pdb=" O ILE J1050 " (cutoff:3.500A) Processing helix chain 'J' and resid 1061 through 1064 Processing helix chain 'J' and resid 1068 through 1073 removed outlier: 3.876A pdb=" N LYS J1073 " --> pdb=" O GLN J1069 " (cutoff:3.500A) Processing helix chain 'J' and resid 1077 through 1091 removed outlier: 3.527A pdb=" N VAL J1083 " --> pdb=" O PRO J1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS J1084 " --> pdb=" O TYR J1080 " (cutoff:3.500A) Processing helix chain 'J' and resid 1097 through 1114 removed outlier: 5.002A pdb=" N THR J1103 " --> pdb=" O CYS J1099 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J1104 " --> pdb=" O PHE J1100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA J1105 " --> pdb=" O CYS J1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR J1107 " --> pdb=" O THR J1103 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL J1110 " --> pdb=" O ALA J1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS J1114 " --> pdb=" O VAL J1110 " (cutoff:3.500A) Processing helix chain 'J' and resid 1192 through 1196 Processing helix chain 'L' and resid 1017 through 1022 Processing helix chain 'L' and resid 1023 through 1026 removed outlier: 3.905A pdb=" N LYS L1026 " --> pdb=" O ASN L1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 1023 through 1026' Processing helix chain 'L' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR L1054 " --> pdb=" O ILE L1050 " (cutoff:3.500A) Processing helix chain 'L' and resid 1061 through 1064 Processing helix chain 'L' and resid 1068 through 1073 removed outlier: 3.876A pdb=" N LYS L1073 " --> pdb=" O GLN L1069 " (cutoff:3.500A) Processing helix chain 'L' and resid 1077 through 1091 removed outlier: 3.529A pdb=" N VAL L1083 " --> pdb=" O PRO L1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS L1084 " --> pdb=" O TYR L1080 " (cutoff:3.500A) Processing helix chain 'L' and resid 1097 through 1114 removed outlier: 5.003A pdb=" N THR L1103 " --> pdb=" O CYS L1099 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE L1104 " --> pdb=" O PHE L1100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA L1105 " --> pdb=" O CYS L1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR L1107 " --> pdb=" O THR L1103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL L1110 " --> pdb=" O ALA L1106 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N HIS L1114 " --> pdb=" O VAL L1110 " (cutoff:3.500A) Processing helix chain 'L' and resid 1192 through 1196 Processing helix chain 'N' and resid 1017 through 1022 Processing helix chain 'N' and resid 1023 through 1026 removed outlier: 3.906A pdb=" N LYS N1026 " --> pdb=" O ASN N1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 1023 through 1026' Processing helix chain 'N' and resid 1049 through 1060 removed outlier: 3.524A pdb=" N THR N1054 " --> pdb=" O ILE N1050 " (cutoff:3.500A) Processing helix chain 'N' and resid 1061 through 1064 Processing helix chain 'N' and resid 1068 through 1073 removed outlier: 3.878A pdb=" N LYS N1073 " --> pdb=" O GLN N1069 " (cutoff:3.500A) Processing helix chain 'N' and resid 1077 through 1091 removed outlier: 3.528A pdb=" N VAL N1083 " --> pdb=" O PRO N1079 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N CYS N1084 " --> pdb=" O TYR N1080 " (cutoff:3.500A) Processing helix chain 'N' and resid 1097 through 1114 removed outlier: 5.004A pdb=" N THR N1103 " --> pdb=" O CYS N1099 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE N1104 " --> pdb=" O PHE N1100 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ALA N1105 " --> pdb=" O CYS N1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR N1107 " --> pdb=" O THR N1103 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL N1110 " --> pdb=" O ALA N1106 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N HIS N1114 " --> pdb=" O VAL N1110 " (cutoff:3.500A) Processing helix chain 'N' and resid 1192 through 1196 Processing helix chain 'P' and resid 1017 through 1022 Processing helix chain 'P' and resid 1023 through 1026 removed outlier: 3.906A pdb=" N LYS P1026 " --> pdb=" O ASN P1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 1023 through 1026' Processing helix chain 'P' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR P1054 " --> pdb=" O ILE P1050 " (cutoff:3.500A) Processing helix chain 'P' and resid 1061 through 1064 Processing helix chain 'P' and resid 1068 through 1073 removed outlier: 3.875A pdb=" N LYS P1073 " --> pdb=" O GLN P1069 " (cutoff:3.500A) Processing helix chain 'P' and resid 1077 through 1091 removed outlier: 3.528A pdb=" N VAL P1083 " --> pdb=" O PRO P1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS P1084 " --> pdb=" O TYR P1080 " (cutoff:3.500A) Processing helix chain 'P' and resid 1097 through 1114 removed outlier: 5.001A pdb=" N THR P1103 " --> pdb=" O CYS P1099 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE P1104 " --> pdb=" O PHE P1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA P1105 " --> pdb=" O CYS P1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR P1107 " --> pdb=" O THR P1103 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL P1110 " --> pdb=" O ALA P1106 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N HIS P1114 " --> pdb=" O VAL P1110 " (cutoff:3.500A) Processing helix chain 'P' and resid 1192 through 1196 Processing helix chain 'R' and resid 1017 through 1022 Processing helix chain 'R' and resid 1023 through 1026 removed outlier: 3.907A pdb=" N LYS R1026 " --> pdb=" O ASN R1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 1023 through 1026' Processing helix chain 'R' and resid 1049 through 1060 removed outlier: 3.524A pdb=" N THR R1054 " --> pdb=" O ILE R1050 " (cutoff:3.500A) Processing helix chain 'R' and resid 1061 through 1064 Processing helix chain 'R' and resid 1068 through 1073 removed outlier: 3.875A pdb=" N LYS R1073 " --> pdb=" O GLN R1069 " (cutoff:3.500A) Processing helix chain 'R' and resid 1077 through 1091 removed outlier: 3.527A pdb=" N VAL R1083 " --> pdb=" O PRO R1079 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N CYS R1084 " --> pdb=" O TYR R1080 " (cutoff:3.500A) Processing helix chain 'R' and resid 1097 through 1114 removed outlier: 5.002A pdb=" N THR R1103 " --> pdb=" O CYS R1099 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE R1104 " --> pdb=" O PHE R1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA R1105 " --> pdb=" O CYS R1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR R1107 " --> pdb=" O THR R1103 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL R1110 " --> pdb=" O ALA R1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS R1114 " --> pdb=" O VAL R1110 " (cutoff:3.500A) Processing helix chain 'R' and resid 1192 through 1196 Processing helix chain 'T' and resid 1017 through 1022 Processing helix chain 'T' and resid 1023 through 1026 removed outlier: 3.906A pdb=" N LYS T1026 " --> pdb=" O ASN T1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 1023 through 1026' Processing helix chain 'T' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR T1054 " --> pdb=" O ILE T1050 " (cutoff:3.500A) Processing helix chain 'T' and resid 1061 through 1064 Processing helix chain 'T' and resid 1068 through 1073 removed outlier: 3.877A pdb=" N LYS T1073 " --> pdb=" O GLN T1069 " (cutoff:3.500A) Processing helix chain 'T' and resid 1077 through 1091 removed outlier: 3.528A pdb=" N VAL T1083 " --> pdb=" O PRO T1079 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N CYS T1084 " --> pdb=" O TYR T1080 " (cutoff:3.500A) Processing helix chain 'T' and resid 1097 through 1114 removed outlier: 5.001A pdb=" N THR T1103 " --> pdb=" O CYS T1099 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE T1104 " --> pdb=" O PHE T1100 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ALA T1105 " --> pdb=" O CYS T1101 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR T1107 " --> pdb=" O THR T1103 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL T1110 " --> pdb=" O ALA T1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS T1114 " --> pdb=" O VAL T1110 " (cutoff:3.500A) Processing helix chain 'T' and resid 1192 through 1196 Processing helix chain 'V' and resid 1017 through 1022 Processing helix chain 'V' and resid 1023 through 1026 removed outlier: 3.904A pdb=" N LYS V1026 " --> pdb=" O ASN V1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 1023 through 1026' Processing helix chain 'V' and resid 1049 through 1060 removed outlier: 3.525A pdb=" N THR V1054 " --> pdb=" O ILE V1050 " (cutoff:3.500A) Processing helix chain 'V' and resid 1061 through 1064 Processing helix chain 'V' and resid 1068 through 1073 removed outlier: 3.875A pdb=" N LYS V1073 " --> pdb=" O GLN V1069 " (cutoff:3.500A) Processing helix chain 'V' and resid 1077 through 1091 removed outlier: 3.526A pdb=" N VAL V1083 " --> pdb=" O PRO V1079 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N CYS V1084 " --> pdb=" O TYR V1080 " (cutoff:3.500A) Processing helix chain 'V' and resid 1097 through 1114 removed outlier: 5.001A pdb=" N THR V1103 " --> pdb=" O CYS V1099 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ILE V1104 " --> pdb=" O PHE V1100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA V1105 " --> pdb=" O CYS V1101 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TYR V1107 " --> pdb=" O THR V1103 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL V1110 " --> pdb=" O ALA V1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS V1114 " --> pdb=" O VAL V1110 " (cutoff:3.500A) Processing helix chain 'V' and resid 1192 through 1196 Processing helix chain 'X' and resid 1017 through 1022 Processing helix chain 'X' and resid 1023 through 1026 removed outlier: 3.904A pdb=" N LYS X1026 " --> pdb=" O ASN X1023 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 1023 through 1026' Processing helix chain 'X' and resid 1049 through 1060 removed outlier: 3.524A pdb=" N THR X1054 " --> pdb=" O ILE X1050 " (cutoff:3.500A) Processing helix chain 'X' and resid 1061 through 1064 Processing helix chain 'X' and resid 1068 through 1073 removed outlier: 3.875A pdb=" N LYS X1073 " --> pdb=" O GLN X1069 " (cutoff:3.500A) Processing helix chain 'X' and resid 1077 through 1091 removed outlier: 3.529A pdb=" N VAL X1083 " --> pdb=" O PRO X1079 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N CYS X1084 " --> pdb=" O TYR X1080 " (cutoff:3.500A) Processing helix chain 'X' and resid 1097 through 1114 removed outlier: 5.002A pdb=" N THR X1103 " --> pdb=" O CYS X1099 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE X1104 " --> pdb=" O PHE X1100 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA X1105 " --> pdb=" O CYS X1101 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR X1107 " --> pdb=" O THR X1103 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL X1110 " --> pdb=" O ALA X1106 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N HIS X1114 " --> pdb=" O VAL X1110 " (cutoff:3.500A) Processing helix chain 'X' and resid 1192 through 1196 Processing sheet with id=AA1, first strand: chain 'A' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE A 146 " --> pdb=" O LEU A 37 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 44 removed outlier: 3.537A 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: 6.836A pdb=" N ILE A 72 " --> pdb=" O LEU A 61 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU A 84 " --> pdb=" O LEU A 96 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N LEU A 96 " --> pdb=" O LEU A 84 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU A 300 " --> pdb=" O SER A 330 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 350 through 352 Processing sheet with id=AA6, first strand: chain 'A' and resid 362 through 364 Processing sheet with id=AA7, first strand: chain 'A' and resid 389 through 391 Processing sheet with id=AA8, first strand: chain 'A' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN A 411 " --> pdb=" O THR A 429 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N THR A 429 " --> pdb=" O GLN A 411 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LEU A 413 " --> pdb=" O ILE A 427 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N ILE A 427 " --> pdb=" O LEU A 413 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA A 415 " --> pdb=" O ILE A 425 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER A 443 " --> pdb=" O GLU A 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL A 430 " --> pdb=" O THR A 441 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N THR A 441 " --> pdb=" O VAL A 430 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 465 through 466 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: 3.545A pdb=" N LYS A 511 " --> pdb=" O GLN A 499 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 536 through 537 removed outlier: 3.526A pdb=" N THR A 537 " --> pdb=" O LEU A 541 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU A 541 " --> pdb=" O THR A 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 657 through 662 removed outlier: 3.835A pdb=" N CYS A 661 " --> pdb=" O LEU A 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU A 684 " --> pdb=" O CYS A 661 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 694 through 695 Processing sheet with id=AB6, first strand: chain 'A' and resid 709 through 711 Processing sheet with id=AB7, first strand: chain 'A' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET A 728 " --> pdb=" O THR A 739 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Z' and resid 772 through 773 Processing sheet with id=AB9, first strand: chain 'Z' and resid 841 through 844 Processing sheet with id=AC1, first strand: chain 'Z' and resid 865 through 866 removed outlier: 6.147A pdb=" N LEU Z 970 " --> pdb=" O LEU Z 966 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'Z' and resid 875 through 876 Processing sheet with id=AC3, first strand: chain 'Z' and resid 890 through 895 removed outlier: 3.732A pdb=" N LEU Z 893 " --> pdb=" O ILE Z 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE Z 907 " --> pdb=" O LEU Z 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR Z 926 " --> pdb=" O LEU Z 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS Z 912 " --> pdb=" O LYS Z 922 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N LYS Z 922 " --> pdb=" O LYS Z 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU Z 933 " --> pdb=" O LYS Z 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU Z 940 " --> pdb=" O PHE Z 937 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'Z' and resid 1144 through 1151 removed outlier: 3.658A pdb=" N GLY Z1172 " --> pdb=" O ASN Z1147 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N CYS Z1149 " --> pdb=" O VAL Z1170 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL Z1170 " --> pdb=" O CYS Z1149 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'Z' and resid 1182 through 1183 Processing sheet with id=AC6, first strand: chain 'B' and resid 35 through 37 removed outlier: 3.518A pdb=" N PHE B 146 " --> pdb=" O LEU B 37 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 42 through 44 removed outlier: 3.534A pdb=" N TYR B 51 " --> pdb=" O VAL B 43 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE B 72 " --> pdb=" O LEU B 61 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL B 86 " --> pdb=" O ILE B 94 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE B 94 " --> pdb=" O VAL B 86 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 300 through 301 removed outlier: 3.770A pdb=" N GLU B 300 " --> pdb=" O SER B 330 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 350 through 352 Processing sheet with id=AD2, first strand: chain 'B' and resid 362 through 364 Processing sheet with id=AD3, first strand: chain 'B' and resid 389 through 391 Processing sheet with id=AD4, first strand: chain 'B' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN B 411 " --> pdb=" O THR B 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR B 429 " --> pdb=" O GLN B 411 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LEU B 413 " --> pdb=" O ILE B 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE B 427 " --> pdb=" O LEU B 413 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA B 415 " --> pdb=" O ILE B 425 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N SER B 443 " --> pdb=" O GLU B 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL B 430 " --> pdb=" O THR B 441 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N THR B 441 " --> pdb=" O VAL B 430 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 465 through 466 Processing sheet with id=AD6, first strand: chain 'B' and resid 480 through 484 Processing sheet with id=AD7, first strand: chain 'B' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS B 511 " --> pdb=" O GLN B 499 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR B 537 " --> pdb=" O LEU B 541 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU B 541 " --> pdb=" O THR B 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'B' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS B 661 " --> pdb=" O LEU B 684 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LEU B 684 " --> pdb=" O CYS B 661 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 694 through 695 Processing sheet with id=AE2, first strand: chain 'B' and resid 709 through 711 Processing sheet with id=AE3, first strand: chain 'B' and resid 728 through 731 removed outlier: 3.737A pdb=" N MET B 728 " --> pdb=" O THR B 739 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'b' and resid 772 through 773 Processing sheet with id=AE5, first strand: chain 'b' and resid 841 through 844 Processing sheet with id=AE6, first strand: chain 'b' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU b 970 " --> pdb=" O LEU b 966 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'b' and resid 875 through 876 Processing sheet with id=AE8, first strand: chain 'b' and resid 890 through 895 removed outlier: 3.732A pdb=" N LEU b 893 " --> pdb=" O ILE b 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE b 907 " --> pdb=" O LEU b 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR b 926 " --> pdb=" O LEU b 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS b 912 " --> pdb=" O LYS b 922 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N LYS b 922 " --> pdb=" O LYS b 912 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N GLU b 933 " --> pdb=" O LYS b 944 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU b 940 " --> pdb=" O PHE b 937 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'b' and resid 1144 through 1151 removed outlier: 3.657A pdb=" N GLY b1172 " --> pdb=" O ASN b1147 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N CYS b1149 " --> pdb=" O VAL b1170 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL b1170 " --> pdb=" O CYS b1149 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'b' and resid 1182 through 1183 Processing sheet with id=AF2, first strand: chain 'E' and resid 35 through 37 removed outlier: 3.521A pdb=" N PHE E 146 " --> pdb=" O LEU E 37 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 42 through 44 removed outlier: 3.537A pdb=" N TYR E 51 " --> pdb=" O VAL E 43 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE E 72 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU E 96 " --> pdb=" O LEU E 84 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N VAL E 86 " --> pdb=" O ILE E 94 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 300 through 301 removed outlier: 3.768A pdb=" N GLU E 300 " --> pdb=" O SER E 330 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 350 through 352 Processing sheet with id=AF7, first strand: chain 'E' and resid 362 through 364 Processing sheet with id=AF8, first strand: chain 'E' and resid 389 through 391 Processing sheet with id=AF9, first strand: chain 'E' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN E 411 " --> pdb=" O THR E 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR E 429 " --> pdb=" O GLN E 411 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LEU E 413 " --> pdb=" O ILE E 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE E 427 " --> pdb=" O LEU E 413 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA E 415 " --> pdb=" O ILE E 425 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER E 443 " --> pdb=" O GLU E 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL E 430 " --> pdb=" O THR E 441 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N THR E 441 " --> pdb=" O VAL E 430 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'E' and resid 465 through 466 Processing sheet with id=AG2, first strand: chain 'E' and resid 480 through 484 Processing sheet with id=AG3, first strand: chain 'E' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS E 511 " --> pdb=" O GLN E 499 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 536 through 537 removed outlier: 3.524A pdb=" N THR E 537 " --> pdb=" O LEU E 541 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU E 541 " --> pdb=" O THR E 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'E' and resid 657 through 662 removed outlier: 3.833A pdb=" N CYS E 661 " --> pdb=" O LEU E 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU E 684 " --> pdb=" O CYS E 661 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'E' and resid 694 through 695 Processing sheet with id=AG7, first strand: chain 'E' and resid 709 through 711 Processing sheet with id=AG8, first strand: chain 'E' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET E 728 " --> pdb=" O THR E 739 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE G 146 " --> pdb=" O LEU G 37 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'G' and resid 42 through 44 removed outlier: 3.537A pdb=" N TYR G 51 " --> pdb=" O VAL G 43 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'G' and resid 58 through 63 removed outlier: 6.834A pdb=" N ILE G 72 " --> pdb=" O LEU G 61 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'G' and resid 103 through 104 Processing sheet with id=AH4, first strand: chain 'G' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU G 300 " --> pdb=" O SER G 330 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'G' and resid 350 through 352 Processing sheet with id=AH6, first strand: chain 'G' and resid 362 through 364 Processing sheet with id=AH7, first strand: chain 'G' and resid 389 through 391 Processing sheet with id=AH8, first strand: chain 'G' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN G 411 " --> pdb=" O THR G 429 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR G 429 " --> pdb=" O GLN G 411 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N LEU G 413 " --> pdb=" O ILE G 427 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ILE G 427 " --> pdb=" O LEU G 413 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA G 415 " --> pdb=" O ILE G 425 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER G 443 " --> pdb=" O GLU G 428 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N VAL G 430 " --> pdb=" O THR G 441 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N THR G 441 " --> pdb=" O VAL G 430 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'G' and resid 465 through 466 Processing sheet with id=AI1, first strand: chain 'G' and resid 480 through 484 Processing sheet with id=AI2, first strand: chain 'G' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS G 511 " --> pdb=" O GLN G 499 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'G' and resid 536 through 537 removed outlier: 3.524A pdb=" N THR G 537 " --> pdb=" O LEU G 541 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU G 541 " --> pdb=" O THR G 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI3 Processing sheet with id=AI4, first strand: chain 'G' and resid 657 through 662 removed outlier: 3.835A pdb=" N CYS G 661 " --> pdb=" O LEU G 684 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N LEU G 684 " --> pdb=" O CYS G 661 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'G' and resid 694 through 695 Processing sheet with id=AI6, first strand: chain 'G' and resid 709 through 711 Processing sheet with id=AI7, first strand: chain 'G' and resid 728 through 731 removed outlier: 3.738A pdb=" N MET G 728 " --> pdb=" O THR G 739 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'I' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE I 146 " --> pdb=" O LEU I 37 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'I' and resid 42 through 44 removed outlier: 3.536A pdb=" N TYR I 51 " --> pdb=" O VAL I 43 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'I' and resid 58 through 63 removed outlier: 6.836A pdb=" N ILE I 72 " --> pdb=" O LEU I 61 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'I' and resid 103 through 104 Processing sheet with id=AJ3, first strand: chain 'I' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU I 300 " --> pdb=" O SER I 330 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'I' and resid 350 through 352 Processing sheet with id=AJ5, first strand: chain 'I' and resid 362 through 364 Processing sheet with id=AJ6, first strand: chain 'I' and resid 389 through 391 Processing sheet with id=AJ7, first strand: chain 'I' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN I 411 " --> pdb=" O THR I 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR I 429 " --> pdb=" O GLN I 411 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU I 413 " --> pdb=" O ILE I 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE I 427 " --> pdb=" O LEU I 413 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA I 415 " --> pdb=" O ILE I 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER I 443 " --> pdb=" O GLU I 428 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL I 430 " --> pdb=" O THR I 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR I 441 " --> pdb=" O VAL I 430 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'I' and resid 465 through 466 Processing sheet with id=AJ9, first strand: chain 'I' and resid 480 through 484 Processing sheet with id=AK1, first strand: chain 'I' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS I 511 " --> pdb=" O GLN I 499 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'I' and resid 536 through 537 removed outlier: 3.526A pdb=" N THR I 537 " --> pdb=" O LEU I 541 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU I 541 " --> pdb=" O THR I 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK2 Processing sheet with id=AK3, first strand: chain 'I' and resid 657 through 662 removed outlier: 3.833A pdb=" N CYS I 661 " --> pdb=" O LEU I 684 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU I 684 " --> pdb=" O CYS I 661 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'I' and resid 694 through 695 Processing sheet with id=AK5, first strand: chain 'I' and resid 709 through 711 Processing sheet with id=AK6, first strand: chain 'I' and resid 728 through 731 removed outlier: 3.737A pdb=" N MET I 728 " --> pdb=" O THR I 739 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'K' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE K 146 " --> pdb=" O LEU K 37 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'K' and resid 42 through 44 removed outlier: 3.536A pdb=" N TYR K 51 " --> pdb=" O VAL K 43 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'K' and resid 58 through 63 removed outlier: 6.834A pdb=" N ILE K 72 " --> pdb=" O LEU K 61 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'K' and resid 103 through 104 Processing sheet with id=AL2, first strand: chain 'K' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU K 300 " --> pdb=" O SER K 330 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'K' and resid 350 through 352 Processing sheet with id=AL4, first strand: chain 'K' and resid 362 through 364 Processing sheet with id=AL5, first strand: chain 'K' and resid 389 through 391 Processing sheet with id=AL6, first strand: chain 'K' and resid 411 through 416 removed outlier: 5.616A pdb=" N GLN K 411 " --> pdb=" O THR K 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR K 429 " --> pdb=" O GLN K 411 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU K 413 " --> pdb=" O ILE K 427 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N ILE K 427 " --> pdb=" O LEU K 413 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA K 415 " --> pdb=" O ILE K 425 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER K 443 " --> pdb=" O GLU K 428 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N VAL K 430 " --> pdb=" O THR K 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR K 441 " --> pdb=" O VAL K 430 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'K' and resid 465 through 466 Processing sheet with id=AL8, first strand: chain 'K' and resid 480 through 484 Processing sheet with id=AL9, first strand: chain 'K' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS K 511 " --> pdb=" O GLN K 499 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'K' and resid 536 through 537 removed outlier: 3.526A pdb=" N THR K 537 " --> pdb=" O LEU K 541 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU K 541 " --> pdb=" O THR K 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM1 Processing sheet with id=AM2, first strand: chain 'K' and resid 657 through 662 removed outlier: 3.835A pdb=" N CYS K 661 " --> pdb=" O LEU K 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU K 684 " --> pdb=" O CYS K 661 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'K' and resid 694 through 695 Processing sheet with id=AM4, first strand: chain 'K' and resid 709 through 711 Processing sheet with id=AM5, first strand: chain 'K' and resid 728 through 731 removed outlier: 3.737A pdb=" N MET K 728 " --> pdb=" O THR K 739 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'M' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE M 146 " --> pdb=" O LEU M 37 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'M' and resid 42 through 44 removed outlier: 3.535A pdb=" N TYR M 51 " --> pdb=" O VAL M 43 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'M' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE M 72 " --> pdb=" O LEU M 61 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'M' and resid 103 through 104 Processing sheet with id=AN1, first strand: chain 'M' and resid 300 through 301 removed outlier: 3.768A pdb=" N GLU M 300 " --> pdb=" O SER M 330 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'M' and resid 350 through 352 Processing sheet with id=AN3, first strand: chain 'M' and resid 362 through 364 Processing sheet with id=AN4, first strand: chain 'M' and resid 389 through 391 Processing sheet with id=AN5, first strand: chain 'M' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN M 411 " --> pdb=" O THR M 429 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR M 429 " --> pdb=" O GLN M 411 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LEU M 413 " --> pdb=" O ILE M 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE M 427 " --> pdb=" O LEU M 413 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA M 415 " --> pdb=" O ILE M 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER M 443 " --> pdb=" O GLU M 428 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N VAL M 430 " --> pdb=" O THR M 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR M 441 " --> pdb=" O VAL M 430 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'M' and resid 465 through 466 Processing sheet with id=AN7, first strand: chain 'M' and resid 480 through 484 Processing sheet with id=AN8, first strand: chain 'M' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS M 511 " --> pdb=" O GLN M 499 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'M' and resid 536 through 537 removed outlier: 3.526A pdb=" N THR M 537 " --> pdb=" O LEU M 541 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU M 541 " --> pdb=" O THR M 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN9 Processing sheet with id=AO1, first strand: chain 'M' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS M 661 " --> pdb=" O LEU M 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU M 684 " --> pdb=" O CYS M 661 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'M' and resid 694 through 695 Processing sheet with id=AO3, first strand: chain 'M' and resid 709 through 711 Processing sheet with id=AO4, first strand: chain 'M' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET M 728 " --> pdb=" O THR M 739 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'O' and resid 35 through 37 removed outlier: 3.521A pdb=" N PHE O 146 " --> pdb=" O LEU O 37 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'O' and resid 42 through 44 removed outlier: 3.536A pdb=" N TYR O 51 " --> pdb=" O VAL O 43 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'O' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE O 72 " --> pdb=" O LEU O 61 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'O' and resid 103 through 104 Processing sheet with id=AO9, first strand: chain 'O' and resid 300 through 301 removed outlier: 3.768A pdb=" N GLU O 300 " --> pdb=" O SER O 330 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'O' and resid 350 through 352 Processing sheet with id=AP2, first strand: chain 'O' and resid 362 through 364 Processing sheet with id=AP3, first strand: chain 'O' and resid 389 through 391 Processing sheet with id=AP4, first strand: chain 'O' and resid 411 through 416 removed outlier: 5.616A pdb=" N GLN O 411 " --> pdb=" O THR O 429 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR O 429 " --> pdb=" O GLN O 411 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU O 413 " --> pdb=" O ILE O 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE O 427 " --> pdb=" O LEU O 413 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA O 415 " --> pdb=" O ILE O 425 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER O 443 " --> pdb=" O GLU O 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL O 430 " --> pdb=" O THR O 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR O 441 " --> pdb=" O VAL O 430 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'O' and resid 465 through 466 Processing sheet with id=AP6, first strand: chain 'O' and resid 480 through 484 Processing sheet with id=AP7, first strand: chain 'O' and resid 498 through 499 removed outlier: 3.546A pdb=" N LYS O 511 " --> pdb=" O GLN O 499 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'O' and resid 536 through 537 removed outlier: 3.524A pdb=" N THR O 537 " --> pdb=" O LEU O 541 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU O 541 " --> pdb=" O THR O 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP8 Processing sheet with id=AP9, first strand: chain 'O' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS O 661 " --> pdb=" O LEU O 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU O 684 " --> pdb=" O CYS O 661 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'O' and resid 694 through 695 Processing sheet with id=AQ2, first strand: chain 'O' and resid 709 through 711 Processing sheet with id=AQ3, first strand: chain 'O' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET O 728 " --> pdb=" O THR O 739 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'Q' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE Q 146 " --> pdb=" O LEU Q 37 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'Q' and resid 42 through 44 removed outlier: 3.537A pdb=" N TYR Q 51 " --> pdb=" O VAL Q 43 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'Q' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE Q 72 " --> pdb=" O LEU Q 61 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'Q' and resid 103 through 104 Processing sheet with id=AQ8, first strand: chain 'Q' and resid 300 through 301 removed outlier: 3.767A pdb=" N GLU Q 300 " --> pdb=" O SER Q 330 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'Q' and resid 350 through 352 Processing sheet with id=AR1, first strand: chain 'Q' and resid 362 through 364 Processing sheet with id=AR2, first strand: chain 'Q' and resid 389 through 391 Processing sheet with id=AR3, first strand: chain 'Q' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN Q 411 " --> pdb=" O THR Q 429 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR Q 429 " --> pdb=" O GLN Q 411 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LEU Q 413 " --> pdb=" O ILE Q 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE Q 427 " --> pdb=" O LEU Q 413 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA Q 415 " --> pdb=" O ILE Q 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER Q 443 " --> pdb=" O GLU Q 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL Q 430 " --> pdb=" O THR Q 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR Q 441 " --> pdb=" O VAL Q 430 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'Q' and resid 465 through 466 Processing sheet with id=AR5, first strand: chain 'Q' and resid 480 through 484 Processing sheet with id=AR6, first strand: chain 'Q' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS Q 511 " --> pdb=" O GLN Q 499 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'Q' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR Q 537 " --> pdb=" O LEU Q 541 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU Q 541 " --> pdb=" O THR Q 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AR7 Processing sheet with id=AR8, first strand: chain 'Q' and resid 657 through 662 removed outlier: 3.835A pdb=" N CYS Q 661 " --> pdb=" O LEU Q 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU Q 684 " --> pdb=" O CYS Q 661 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'Q' and resid 694 through 695 Processing sheet with id=AS1, first strand: chain 'Q' and resid 709 through 711 Processing sheet with id=AS2, first strand: chain 'Q' and resid 728 through 731 removed outlier: 3.738A pdb=" N MET Q 728 " --> pdb=" O THR Q 739 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'S' and resid 35 through 37 removed outlier: 3.521A pdb=" N PHE S 146 " --> pdb=" O LEU S 37 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'S' and resid 42 through 44 removed outlier: 3.536A pdb=" N TYR S 51 " --> pdb=" O VAL S 43 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'S' and resid 58 through 63 removed outlier: 6.834A pdb=" N ILE S 72 " --> pdb=" O LEU S 61 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'S' and resid 103 through 104 Processing sheet with id=AS7, first strand: chain 'S' and resid 300 through 301 removed outlier: 3.770A pdb=" N GLU S 300 " --> pdb=" O SER S 330 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'S' and resid 350 through 352 Processing sheet with id=AS9, first strand: chain 'S' and resid 362 through 364 Processing sheet with id=AT1, first strand: chain 'S' and resid 389 through 391 Processing sheet with id=AT2, first strand: chain 'S' and resid 411 through 416 removed outlier: 5.617A pdb=" N GLN S 411 " --> pdb=" O THR S 429 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR S 429 " --> pdb=" O GLN S 411 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LEU S 413 " --> pdb=" O ILE S 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE S 427 " --> pdb=" O LEU S 413 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA S 415 " --> pdb=" O ILE S 425 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N SER S 443 " --> pdb=" O GLU S 428 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N VAL S 430 " --> pdb=" O THR S 441 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N THR S 441 " --> pdb=" O VAL S 430 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'S' and resid 465 through 466 Processing sheet with id=AT4, first strand: chain 'S' and resid 480 through 484 Processing sheet with id=AT5, first strand: chain 'S' and resid 498 through 499 removed outlier: 3.546A pdb=" N LYS S 511 " --> pdb=" O GLN S 499 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'S' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR S 537 " --> pdb=" O LEU S 541 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N LEU S 541 " --> pdb=" O THR S 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AT6 Processing sheet with id=AT7, first strand: chain 'S' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS S 661 " --> pdb=" O LEU S 684 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU S 684 " --> pdb=" O CYS S 661 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'S' and resid 694 through 695 Processing sheet with id=AT9, first strand: chain 'S' and resid 709 through 711 Processing sheet with id=AU1, first strand: chain 'S' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET S 728 " --> pdb=" O THR S 739 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'U' and resid 35 through 37 removed outlier: 3.520A pdb=" N PHE U 146 " --> pdb=" O LEU U 37 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'U' and resid 42 through 44 removed outlier: 3.535A pdb=" N TYR U 51 " --> pdb=" O VAL U 43 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'U' and resid 58 through 63 removed outlier: 6.837A pdb=" N ILE U 72 " --> pdb=" O LEU U 61 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'U' and resid 103 through 104 Processing sheet with id=AU6, first strand: chain 'U' and resid 300 through 301 removed outlier: 3.770A pdb=" N GLU U 300 " --> pdb=" O SER U 330 " (cutoff:3.500A) Processing sheet with id=AU7, first strand: chain 'U' and resid 350 through 352 Processing sheet with id=AU8, first strand: chain 'U' and resid 362 through 364 Processing sheet with id=AU9, first strand: chain 'U' and resid 389 through 391 Processing sheet with id=AV1, first strand: chain 'U' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN U 411 " --> pdb=" O THR U 429 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR U 429 " --> pdb=" O GLN U 411 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LEU U 413 " --> pdb=" O ILE U 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE U 427 " --> pdb=" O LEU U 413 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA U 415 " --> pdb=" O ILE U 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER U 443 " --> pdb=" O GLU U 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL U 430 " --> pdb=" O THR U 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR U 441 " --> pdb=" O VAL U 430 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'U' and resid 465 through 466 Processing sheet with id=AV3, first strand: chain 'U' and resid 480 through 484 Processing sheet with id=AV4, first strand: chain 'U' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS U 511 " --> pdb=" O GLN U 499 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'U' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR U 537 " --> pdb=" O LEU U 541 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU U 541 " --> pdb=" O THR U 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AV5 Processing sheet with id=AV6, first strand: chain 'U' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS U 661 " --> pdb=" O LEU U 684 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU U 684 " --> pdb=" O CYS U 661 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'U' and resid 694 through 695 Processing sheet with id=AV8, first strand: chain 'U' and resid 709 through 711 Processing sheet with id=AV9, first strand: chain 'U' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET U 728 " --> pdb=" O THR U 739 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'W' and resid 35 through 37 removed outlier: 3.519A pdb=" N PHE W 146 " --> pdb=" O LEU W 37 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'W' and resid 42 through 44 removed outlier: 3.534A pdb=" N TYR W 51 " --> pdb=" O VAL W 43 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'W' and resid 58 through 63 removed outlier: 6.834A pdb=" N ILE W 72 " --> pdb=" O LEU W 61 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'W' and resid 103 through 104 Processing sheet with id=AW5, first strand: chain 'W' and resid 300 through 301 removed outlier: 3.770A pdb=" N GLU W 300 " --> pdb=" O SER W 330 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'W' and resid 350 through 352 Processing sheet with id=AW7, first strand: chain 'W' and resid 362 through 364 Processing sheet with id=AW8, first strand: chain 'W' and resid 389 through 391 Processing sheet with id=AW9, first strand: chain 'W' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN W 411 " --> pdb=" O THR W 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR W 429 " --> pdb=" O GLN W 411 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LEU W 413 " --> pdb=" O ILE W 427 " (cutoff:3.500A) removed outlier: 6.046A pdb=" N ILE W 427 " --> pdb=" O LEU W 413 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA W 415 " --> pdb=" O ILE W 425 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N SER W 443 " --> pdb=" O GLU W 428 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N VAL W 430 " --> pdb=" O THR W 441 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N THR W 441 " --> pdb=" O VAL W 430 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'W' and resid 465 through 466 Processing sheet with id=AX2, first strand: chain 'W' and resid 480 through 484 Processing sheet with id=AX3, first strand: chain 'W' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS W 511 " --> pdb=" O GLN W 499 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'W' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR W 537 " --> pdb=" O LEU W 541 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N LEU W 541 " --> pdb=" O THR W 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AX4 Processing sheet with id=AX5, first strand: chain 'W' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS W 661 " --> pdb=" O LEU W 684 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LEU W 684 " --> pdb=" O CYS W 661 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'W' and resid 694 through 695 Processing sheet with id=AX7, first strand: chain 'W' and resid 709 through 711 Processing sheet with id=AX8, first strand: chain 'W' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET W 728 " --> pdb=" O THR W 739 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'Y' and resid 35 through 37 removed outlier: 3.519A pdb=" N PHE Y 146 " --> pdb=" O LEU Y 37 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'Y' and resid 42 through 44 removed outlier: 3.535A pdb=" N TYR Y 51 " --> pdb=" O VAL Y 43 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'Y' and resid 58 through 63 removed outlier: 6.835A pdb=" N ILE Y 72 " --> pdb=" O LEU Y 61 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'Y' and resid 103 through 104 Processing sheet with id=AY4, first strand: chain 'Y' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU Y 300 " --> pdb=" O SER Y 330 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'Y' and resid 350 through 352 Processing sheet with id=AY6, first strand: chain 'Y' and resid 362 through 364 Processing sheet with id=AY7, first strand: chain 'Y' and resid 389 through 391 Processing sheet with id=AY8, first strand: chain 'Y' and resid 411 through 416 removed outlier: 5.616A pdb=" N GLN Y 411 " --> pdb=" O THR Y 429 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR Y 429 " --> pdb=" O GLN Y 411 " (cutoff:3.500A) removed outlier: 5.179A pdb=" N LEU Y 413 " --> pdb=" O ILE Y 427 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N ILE Y 427 " --> pdb=" O LEU Y 413 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA Y 415 " --> pdb=" O ILE Y 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER Y 443 " --> pdb=" O GLU Y 428 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N VAL Y 430 " --> pdb=" O THR Y 441 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N THR Y 441 " --> pdb=" O VAL Y 430 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'Y' and resid 465 through 466 Processing sheet with id=AZ1, first strand: chain 'Y' and resid 480 through 484 Processing sheet with id=AZ2, first strand: chain 'Y' and resid 498 through 499 removed outlier: 3.545A pdb=" N LYS Y 511 " --> pdb=" O GLN Y 499 " (cutoff:3.500A) Processing sheet with id=AZ3, first strand: chain 'Y' and resid 536 through 537 removed outlier: 3.525A pdb=" N THR Y 537 " --> pdb=" O LEU Y 541 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU Y 541 " --> pdb=" O THR Y 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=AZ3 Processing sheet with id=AZ4, first strand: chain 'Y' and resid 657 through 662 removed outlier: 3.833A pdb=" N CYS Y 661 " --> pdb=" O LEU Y 684 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N LEU Y 684 " --> pdb=" O CYS Y 661 " (cutoff:3.500A) Processing sheet with id=AZ5, first strand: chain 'Y' and resid 694 through 695 Processing sheet with id=AZ6, first strand: chain 'Y' and resid 709 through 711 Processing sheet with id=AZ7, first strand: chain 'Y' and resid 728 through 731 removed outlier: 3.736A pdb=" N MET Y 728 " --> pdb=" O THR Y 739 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'a' and resid 35 through 37 removed outlier: 3.521A pdb=" N PHE a 146 " --> pdb=" O LEU a 37 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'a' and resid 42 through 44 removed outlier: 3.536A pdb=" N TYR a 51 " --> pdb=" O VAL a 43 " (cutoff:3.500A) Processing sheet with id=BA1, first strand: chain 'a' and resid 58 through 63 removed outlier: 6.834A pdb=" N ILE a 72 " --> pdb=" O LEU a 61 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'a' and resid 103 through 104 Processing sheet with id=BA3, first strand: chain 'a' and resid 300 through 301 removed outlier: 3.769A pdb=" N GLU a 300 " --> pdb=" O SER a 330 " (cutoff:3.500A) Processing sheet with id=BA4, first strand: chain 'a' and resid 350 through 352 Processing sheet with id=BA5, first strand: chain 'a' and resid 362 through 364 Processing sheet with id=BA6, first strand: chain 'a' and resid 389 through 391 Processing sheet with id=BA7, first strand: chain 'a' and resid 411 through 416 removed outlier: 5.615A pdb=" N GLN a 411 " --> pdb=" O THR a 429 " (cutoff:3.500A) removed outlier: 7.186A pdb=" N THR a 429 " --> pdb=" O GLN a 411 " (cutoff:3.500A) removed outlier: 5.181A pdb=" N LEU a 413 " --> pdb=" O ILE a 427 " (cutoff:3.500A) removed outlier: 6.044A pdb=" N ILE a 427 " --> pdb=" O LEU a 413 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA a 415 " --> pdb=" O ILE a 425 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER a 443 " --> pdb=" O GLU a 428 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N VAL a 430 " --> pdb=" O THR a 441 " (cutoff:3.500A) removed outlier: 5.106A pdb=" N THR a 441 " --> pdb=" O VAL a 430 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'a' and resid 465 through 466 Processing sheet with id=BA9, first strand: chain 'a' and resid 480 through 484 Processing sheet with id=BB1, first strand: chain 'a' and resid 498 through 499 removed outlier: 3.544A pdb=" N LYS a 511 " --> pdb=" O GLN a 499 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'a' and resid 536 through 537 removed outlier: 3.526A pdb=" N THR a 537 " --> pdb=" O LEU a 541 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N LEU a 541 " --> pdb=" O THR a 537 " (cutoff:3.500A) No H-bonds generated for sheet with id=BB2 Processing sheet with id=BB3, first strand: chain 'a' and resid 657 through 662 removed outlier: 3.834A pdb=" N CYS a 661 " --> pdb=" O LEU a 684 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N LEU a 684 " --> pdb=" O CYS a 661 " (cutoff:3.500A) Processing sheet with id=BB4, first strand: chain 'a' and resid 694 through 695 Processing sheet with id=BB5, first strand: chain 'a' and resid 709 through 711 Processing sheet with id=BB6, first strand: chain 'a' and resid 728 through 731 removed outlier: 3.738A pdb=" N MET a 728 " --> pdb=" O THR a 739 " (cutoff:3.500A) Processing sheet with id=BB7, first strand: chain 'C' and resid 772 through 773 Processing sheet with id=BB8, first strand: chain 'C' and resid 841 through 844 Processing sheet with id=BB9, first strand: chain 'C' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU C 970 " --> pdb=" O LEU C 966 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'C' and resid 875 through 876 Processing sheet with id=BC2, first strand: chain 'C' and resid 890 through 895 removed outlier: 3.732A pdb=" N LEU C 893 " --> pdb=" O ILE C 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE C 907 " --> pdb=" O LEU C 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR C 926 " --> pdb=" O LEU C 908 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS C 912 " --> pdb=" O LYS C 922 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS C 922 " --> pdb=" O LYS C 912 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N GLU C 933 " --> pdb=" O LYS C 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU C 940 " --> pdb=" O PHE C 937 " (cutoff:3.500A) Processing sheet with id=BC3, first strand: chain 'C' and resid 1144 through 1151 removed outlier: 3.659A pdb=" N GLY C1172 " --> pdb=" O ASN C1147 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS C1149 " --> pdb=" O VAL C1170 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL C1170 " --> pdb=" O CYS C1149 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 'C' and resid 1182 through 1183 Processing sheet with id=BC5, first strand: chain 'D' and resid 772 through 773 Processing sheet with id=BC6, first strand: chain 'D' and resid 841 through 844 Processing sheet with id=BC7, first strand: chain 'D' and resid 865 through 866 removed outlier: 6.149A pdb=" N LEU D 970 " --> pdb=" O LEU D 966 " (cutoff:3.500A) Processing sheet with id=BC8, first strand: chain 'D' and resid 875 through 876 Processing sheet with id=BC9, first strand: chain 'D' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU D 893 " --> pdb=" O ILE D 907 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N ILE D 907 " --> pdb=" O LEU D 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR D 926 " --> pdb=" O LEU D 908 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS D 912 " --> pdb=" O LYS D 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS D 922 " --> pdb=" O LYS D 912 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N GLU D 933 " --> pdb=" O LYS D 944 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU D 940 " --> pdb=" O PHE D 937 " (cutoff:3.500A) Processing sheet with id=BD1, first strand: chain 'D' and resid 1144 through 1151 removed outlier: 3.659A pdb=" N GLY D1172 " --> pdb=" O ASN D1147 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS D1149 " --> pdb=" O VAL D1170 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL D1170 " --> pdb=" O CYS D1149 " (cutoff:3.500A) Processing sheet with id=BD2, first strand: chain 'D' and resid 1182 through 1183 Processing sheet with id=BD3, first strand: chain 'F' and resid 772 through 773 Processing sheet with id=BD4, first strand: chain 'F' and resid 841 through 844 Processing sheet with id=BD5, first strand: chain 'F' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU F 970 " --> pdb=" O LEU F 966 " (cutoff:3.500A) Processing sheet with id=BD6, first strand: chain 'F' and resid 875 through 876 Processing sheet with id=BD7, first strand: chain 'F' and resid 890 through 895 removed outlier: 3.732A pdb=" N LEU F 893 " --> pdb=" O ILE F 907 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE F 907 " --> pdb=" O LEU F 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR F 926 " --> pdb=" O LEU F 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS F 912 " --> pdb=" O LYS F 922 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS F 922 " --> pdb=" O LYS F 912 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N GLU F 933 " --> pdb=" O LYS F 944 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU F 940 " --> pdb=" O PHE F 937 " (cutoff:3.500A) Processing sheet with id=BD8, first strand: chain 'F' and resid 1144 through 1151 removed outlier: 4.131A pdb=" N CYS F1149 " --> pdb=" O VAL F1170 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N VAL F1170 " --> pdb=" O CYS F1149 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'F' and resid 1182 through 1183 Processing sheet with id=BE1, first strand: chain 'H' and resid 772 through 773 Processing sheet with id=BE2, first strand: chain 'H' and resid 841 through 844 Processing sheet with id=BE3, first strand: chain 'H' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU H 970 " --> pdb=" O LEU H 966 " (cutoff:3.500A) Processing sheet with id=BE4, first strand: chain 'H' and resid 875 through 876 Processing sheet with id=BE5, first strand: chain 'H' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU H 893 " --> pdb=" O ILE H 907 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE H 907 " --> pdb=" O LEU H 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR H 926 " --> pdb=" O LEU H 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS H 912 " --> pdb=" O LYS H 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS H 922 " --> pdb=" O LYS H 912 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU H 933 " --> pdb=" O LYS H 944 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU H 940 " --> pdb=" O PHE H 937 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'H' and resid 1144 through 1146 Processing sheet with id=BE7, first strand: chain 'H' and resid 1150 through 1151 Processing sheet with id=BE8, first strand: chain 'H' and resid 1182 through 1183 Processing sheet with id=BE9, first strand: chain 'J' and resid 772 through 773 Processing sheet with id=BF1, first strand: chain 'J' and resid 841 through 844 Processing sheet with id=BF2, first strand: chain 'J' and resid 865 through 866 removed outlier: 6.147A pdb=" N LEU J 970 " --> pdb=" O LEU J 966 " (cutoff:3.500A) Processing sheet with id=BF3, first strand: chain 'J' and resid 875 through 876 Processing sheet with id=BF4, first strand: chain 'J' and resid 890 through 895 removed outlier: 3.730A pdb=" N LEU J 893 " --> pdb=" O ILE J 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE J 907 " --> pdb=" O LEU J 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR J 926 " --> pdb=" O LEU J 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS J 912 " --> pdb=" O LYS J 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS J 922 " --> pdb=" O LYS J 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU J 933 " --> pdb=" O LYS J 944 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU J 940 " --> pdb=" O PHE J 937 " (cutoff:3.500A) Processing sheet with id=BF5, first strand: chain 'J' and resid 1144 through 1151 removed outlier: 4.214A pdb=" N CYS J1149 " --> pdb=" O VAL J1170 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL J1170 " --> pdb=" O CYS J1149 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'J' and resid 1182 through 1183 Processing sheet with id=BF7, first strand: chain 'L' and resid 772 through 773 Processing sheet with id=BF8, first strand: chain 'L' and resid 841 through 844 Processing sheet with id=BF9, first strand: chain 'L' and resid 865 through 866 removed outlier: 6.149A pdb=" N LEU L 970 " --> pdb=" O LEU L 966 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'L' and resid 875 through 876 Processing sheet with id=BG2, first strand: chain 'L' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU L 893 " --> pdb=" O ILE L 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE L 907 " --> pdb=" O LEU L 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR L 926 " --> pdb=" O LEU L 908 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS L 912 " --> pdb=" O LYS L 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS L 922 " --> pdb=" O LYS L 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU L 933 " --> pdb=" O LYS L 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU L 940 " --> pdb=" O PHE L 937 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'L' and resid 1144 through 1146 Processing sheet with id=BG4, first strand: chain 'L' and resid 1150 through 1151 Processing sheet with id=BG5, first strand: chain 'L' and resid 1182 through 1183 Processing sheet with id=BG6, first strand: chain 'N' and resid 772 through 773 Processing sheet with id=BG7, first strand: chain 'N' and resid 841 through 844 Processing sheet with id=BG8, first strand: chain 'N' and resid 865 through 866 removed outlier: 6.147A pdb=" N LEU N 970 " --> pdb=" O LEU N 966 " (cutoff:3.500A) Processing sheet with id=BG9, first strand: chain 'N' and resid 875 through 876 Processing sheet with id=BH1, first strand: chain 'N' and resid 890 through 895 removed outlier: 3.733A pdb=" N LEU N 893 " --> pdb=" O ILE N 907 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N ILE N 907 " --> pdb=" O LEU N 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR N 926 " --> pdb=" O LEU N 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS N 912 " --> pdb=" O LYS N 922 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS N 922 " --> pdb=" O LYS N 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU N 933 " --> pdb=" O LYS N 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU N 940 " --> pdb=" O PHE N 937 " (cutoff:3.500A) Processing sheet with id=BH2, first strand: chain 'N' and resid 1144 through 1151 removed outlier: 3.659A pdb=" N GLY N1172 " --> pdb=" O ASN N1147 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS N1149 " --> pdb=" O VAL N1170 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL N1170 " --> pdb=" O CYS N1149 " (cutoff:3.500A) Processing sheet with id=BH3, first strand: chain 'N' and resid 1182 through 1183 Processing sheet with id=BH4, first strand: chain 'P' and resid 772 through 773 Processing sheet with id=BH5, first strand: chain 'P' and resid 841 through 844 Processing sheet with id=BH6, first strand: chain 'P' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU P 970 " --> pdb=" O LEU P 966 " (cutoff:3.500A) Processing sheet with id=BH7, first strand: chain 'P' and resid 875 through 876 Processing sheet with id=BH8, first strand: chain 'P' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU P 893 " --> pdb=" O ILE P 907 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE P 907 " --> pdb=" O LEU P 893 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N THR P 926 " --> pdb=" O LEU P 908 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS P 912 " --> pdb=" O LYS P 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS P 922 " --> pdb=" O LYS P 912 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N GLU P 933 " --> pdb=" O LYS P 944 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU P 940 " --> pdb=" O PHE P 937 " (cutoff:3.500A) Processing sheet with id=BH9, first strand: chain 'P' and resid 1144 through 1151 removed outlier: 3.659A pdb=" N GLY P1172 " --> pdb=" O ASN P1147 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N CYS P1149 " --> pdb=" O VAL P1170 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL P1170 " --> pdb=" O CYS P1149 " (cutoff:3.500A) Processing sheet with id=BI1, first strand: chain 'P' and resid 1182 through 1183 Processing sheet with id=BI2, first strand: chain 'R' and resid 772 through 773 Processing sheet with id=BI3, first strand: chain 'R' and resid 841 through 844 Processing sheet with id=BI4, first strand: chain 'R' and resid 865 through 866 removed outlier: 6.147A pdb=" N LEU R 970 " --> pdb=" O LEU R 966 " (cutoff:3.500A) Processing sheet with id=BI5, first strand: chain 'R' and resid 875 through 876 Processing sheet with id=BI6, first strand: chain 'R' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU R 893 " --> pdb=" O ILE R 907 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N ILE R 907 " --> pdb=" O LEU R 893 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N THR R 926 " --> pdb=" O LEU R 908 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LYS R 912 " --> pdb=" O LYS R 922 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS R 922 " --> pdb=" O LYS R 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU R 933 " --> pdb=" O LYS R 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU R 940 " --> pdb=" O PHE R 937 " (cutoff:3.500A) Processing sheet with id=BI7, first strand: chain 'R' and resid 1144 through 1151 removed outlier: 3.647A pdb=" N ASN R1147 " --> pdb=" O GLY R1172 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N GLY R1172 " --> pdb=" O ASN R1147 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N CYS R1149 " --> pdb=" O VAL R1170 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N VAL R1170 " --> pdb=" O CYS R1149 " (cutoff:3.500A) Processing sheet with id=BI8, first strand: chain 'R' and resid 1182 through 1183 Processing sheet with id=BI9, first strand: chain 'T' and resid 772 through 773 Processing sheet with id=BJ1, first strand: chain 'T' and resid 841 through 844 Processing sheet with id=BJ2, first strand: chain 'T' and resid 865 through 866 removed outlier: 6.148A pdb=" N LEU T 970 " --> pdb=" O LEU T 966 " (cutoff:3.500A) Processing sheet with id=BJ3, first strand: chain 'T' and resid 875 through 876 Processing sheet with id=BJ4, first strand: chain 'T' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU T 893 " --> pdb=" O ILE T 907 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE T 907 " --> pdb=" O LEU T 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR T 926 " --> pdb=" O LEU T 908 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS T 912 " --> pdb=" O LYS T 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS T 922 " --> pdb=" O LYS T 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU T 933 " --> pdb=" O LYS T 944 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU T 940 " --> pdb=" O PHE T 937 " (cutoff:3.500A) Processing sheet with id=BJ5, first strand: chain 'T' and resid 1144 through 1151 removed outlier: 3.658A pdb=" N GLY T1172 " --> pdb=" O ASN T1147 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS T1149 " --> pdb=" O VAL T1170 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL T1170 " --> pdb=" O CYS T1149 " (cutoff:3.500A) Processing sheet with id=BJ6, first strand: chain 'T' and resid 1182 through 1183 Processing sheet with id=BJ7, first strand: chain 'V' and resid 772 through 773 Processing sheet with id=BJ8, first strand: chain 'V' and resid 841 through 844 Processing sheet with id=BJ9, first strand: chain 'V' and resid 865 through 866 removed outlier: 6.147A pdb=" N LEU V 970 " --> pdb=" O LEU V 966 " (cutoff:3.500A) Processing sheet with id=BK1, first strand: chain 'V' and resid 875 through 876 Processing sheet with id=BK2, first strand: chain 'V' and resid 890 through 895 removed outlier: 3.730A pdb=" N LEU V 893 " --> pdb=" O ILE V 907 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N ILE V 907 " --> pdb=" O LEU V 893 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N THR V 926 " --> pdb=" O LEU V 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS V 912 " --> pdb=" O LYS V 922 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LYS V 922 " --> pdb=" O LYS V 912 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU V 933 " --> pdb=" O LYS V 944 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N GLU V 940 " --> pdb=" O PHE V 937 " (cutoff:3.500A) Processing sheet with id=BK3, first strand: chain 'V' and resid 1144 through 1151 removed outlier: 3.660A pdb=" N GLY V1172 " --> pdb=" O ASN V1147 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N CYS V1149 " --> pdb=" O VAL V1170 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N VAL V1170 " --> pdb=" O CYS V1149 " (cutoff:3.500A) Processing sheet with id=BK4, first strand: chain 'V' and resid 1182 through 1183 Processing sheet with id=BK5, first strand: chain 'X' and resid 772 through 773 Processing sheet with id=BK6, first strand: chain 'X' and resid 841 through 844 Processing sheet with id=BK7, first strand: chain 'X' and resid 865 through 866 removed outlier: 6.149A pdb=" N LEU X 970 " --> pdb=" O LEU X 966 " (cutoff:3.500A) Processing sheet with id=BK8, first strand: chain 'X' and resid 875 through 876 Processing sheet with id=BK9, first strand: chain 'X' and resid 890 through 895 removed outlier: 3.731A pdb=" N LEU X 893 " --> pdb=" O ILE X 907 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N ILE X 907 " --> pdb=" O LEU X 893 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR X 926 " --> pdb=" O LEU X 908 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LYS X 912 " --> pdb=" O LYS X 922 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS X 922 " --> pdb=" O LYS X 912 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N GLU X 933 " --> pdb=" O LYS X 944 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLU X 940 " --> pdb=" O PHE X 937 " (cutoff:3.500A) Processing sheet with id=BL1, first strand: chain 'X' and resid 1144 through 1146 Processing sheet with id=BL2, first strand: chain 'X' and resid 1150 through 1151 Processing sheet with id=BL3, first strand: chain 'X' and resid 1182 through 1183 2592 hydrogen bonds defined for protein. 6148 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: 72.15 Time building geometry restraints manager: 35.59 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 42749 1.34 - 1.46: 30095 1.46 - 1.59: 55326 1.59 - 1.71: 0 1.71 - 1.84: 2240 Bond restraints: 130410 Sorted by residual: bond pdb=" N ILE E 94 " pdb=" CA ILE E 94 " ideal model delta sigma weight residual 1.458 1.493 -0.036 1.14e-02 7.69e+03 9.87e+00 bond pdb=" N ILE B 94 " pdb=" CA ILE B 94 " ideal model delta sigma weight residual 1.457 1.494 -0.037 1.22e-02 6.72e+03 9.28e+00 bond pdb=" N VAL L 850 " pdb=" CA VAL L 850 " ideal model delta sigma weight residual 1.458 1.494 -0.036 1.17e-02 7.31e+03 9.24e+00 bond pdb=" N VAL J 850 " pdb=" CA VAL J 850 " ideal model delta sigma weight residual 1.458 1.494 -0.036 1.19e-02 7.06e+03 8.95e+00 bond pdb=" N ILE A 94 " pdb=" CA ILE A 94 " ideal model delta sigma weight residual 1.458 1.493 -0.035 1.19e-02 7.06e+03 8.66e+00 ... (remaining 130405 not shown) Histogram of bond angle deviations from ideal: 98.34 - 105.51: 3183 105.51 - 112.69: 63674 112.69 - 119.86: 48152 119.86 - 127.04: 60288 127.04 - 134.22: 1691 Bond angle restraints: 176988 Sorted by residual: angle pdb=" CA ASN K 99 " pdb=" CB ASN K 99 " pdb=" CG ASN K 99 " ideal model delta sigma weight residual 112.60 116.72 -4.12 1.00e+00 1.00e+00 1.70e+01 angle pdb=" N ASN E 99 " pdb=" CA ASN E 99 " pdb=" C ASN E 99 " ideal model delta sigma weight residual 113.20 108.76 4.44 1.21e+00 6.83e-01 1.35e+01 angle pdb=" N THR E 101 " pdb=" CA THR E 101 " pdb=" C THR E 101 " ideal model delta sigma weight residual 113.19 108.85 4.34 1.19e+00 7.06e-01 1.33e+01 angle pdb=" N VAL A 98 " pdb=" CA VAL A 98 " pdb=" C VAL A 98 " ideal model delta sigma weight residual 110.42 107.03 3.39 9.40e-01 1.13e+00 1.30e+01 angle pdb=" CA LYS F 920 " pdb=" CB LYS F 920 " pdb=" CG LYS F 920 " ideal model delta sigma weight residual 114.10 121.29 -7.19 2.00e+00 2.50e-01 1.29e+01 ... (remaining 176983 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.83: 76118 17.83 - 35.66: 3998 35.66 - 53.49: 958 53.49 - 71.32: 231 71.32 - 89.15: 63 Dihedral angle restraints: 81368 sinusoidal: 33446 harmonic: 47922 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 93.00 173.82 -80.82 1 1.00e+01 1.00e-02 8.07e+01 dihedral pdb=" CB CYS W 312 " pdb=" SG CYS W 312 " pdb=" SG CYS W 348 " pdb=" CB CYS W 348 " ideal model delta sinusoidal sigma weight residual 93.00 173.79 -80.79 1 1.00e+01 1.00e-02 8.06e+01 dihedral pdb=" CB CYS S 312 " pdb=" SG CYS S 312 " pdb=" SG CYS S 348 " pdb=" CB CYS S 348 " ideal model delta sinusoidal sigma weight residual 93.00 173.78 -80.78 1 1.00e+01 1.00e-02 8.06e+01 ... (remaining 81365 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.190: 19266 0.190 - 0.380: 16 0.380 - 0.570: 6 0.570 - 0.761: 1 0.761 - 0.951: 3 Chirality restraints: 19292 Sorted by residual: chirality pdb=" C1 NAG F1303 " pdb=" ND2 ASN F1231 " pdb=" C2 NAG F1303 " pdb=" O5 NAG F1303 " both_signs ideal model delta sigma weight residual False -2.40 -1.45 -0.95 2.00e-01 2.50e+01 2.26e+01 chirality pdb=" C1 NAG V1302 " pdb=" ND2 ASN V1147 " pdb=" C2 NAG V1302 " pdb=" O5 NAG V1302 " both_signs ideal model delta sigma weight residual False -2.40 -3.34 0.94 2.00e-01 2.50e+01 2.21e+01 chirality pdb=" C1 NAG C1302 " pdb=" ND2 ASN C1147 " pdb=" C2 NAG C1302 " pdb=" O5 NAG C1302 " both_signs ideal model delta sigma weight residual False -2.40 -3.28 0.88 2.00e-01 2.50e+01 1.94e+01 ... (remaining 19289 not shown) Planarity restraints: 23576 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG S 802 " 0.344 2.00e-02 2.50e+03 2.97e-01 1.11e+03 pdb=" C7 NAG S 802 " -0.079 2.00e-02 2.50e+03 pdb=" C8 NAG S 802 " 0.070 2.00e-02 2.50e+03 pdb=" N2 NAG S 802 " -0.526 2.00e-02 2.50e+03 pdb=" O7 NAG S 802 " 0.191 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG J1302 " -0.333 2.00e-02 2.50e+03 2.89e-01 1.04e+03 pdb=" C7 NAG J1302 " 0.075 2.00e-02 2.50e+03 pdb=" C8 NAG J1302 " -0.063 2.00e-02 2.50e+03 pdb=" N2 NAG J1302 " 0.511 2.00e-02 2.50e+03 pdb=" O7 NAG J1302 " -0.190 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG F1302 " 0.286 2.00e-02 2.50e+03 2.46e-01 7.54e+02 pdb=" C7 NAG F1302 " -0.062 2.00e-02 2.50e+03 pdb=" C8 NAG F1302 " -0.013 2.00e-02 2.50e+03 pdb=" N2 NAG F1302 " -0.416 2.00e-02 2.50e+03 pdb=" O7 NAG F1302 " 0.205 2.00e-02 2.50e+03 ... (remaining 23573 not shown) Histogram of nonbonded interaction distances: 1.79 - 2.41: 605 2.41 - 3.03: 77844 3.03 - 3.66: 185813 3.66 - 4.28: 270267 4.28 - 4.90: 447592 Nonbonded interactions: 982121 Sorted by model distance: nonbonded pdb=" OE2 GLU B 177 " pdb=" OG SER O 723 " model vdw 1.790 2.440 nonbonded pdb=" NH1 ARG G 442 " pdb=" CZ PHE I 722 " model vdw 1.844 3.420 nonbonded pdb=" O VAL G 471 " pdb=" NE2 GLN I 472 " model vdw 1.876 2.520 nonbonded pdb=" CZ PHE A 722 " pdb=" NH1 ARG O 442 " model vdw 1.992 3.420 nonbonded pdb=" OG SER L1009 " pdb=" OD1 ASN L1011 " model vdw 2.020 2.440 ... (remaining 982116 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 'G' and resid 30 through 740) selection = (chain 'I' and resid 30 through 740) selection = (chain 'K' and resid 30 through 740) selection = (chain 'M' and resid 30 through 740) selection = (chain 'O' and resid 30 through 740) selection = (chain 'Q' and resid 30 through 740) selection = (chain 'S' and resid 30 through 740) selection = (chain 'U' and resid 30 through 740) selection = (chain 'W' and resid 30 through 740) selection = (chain 'Y' and resid 30 through 740) selection = (chain 'a' 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 'F' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'H' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'J' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'L' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'N' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'P' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'R' 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 'V' 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 'Z' and (resid 764 through 1052 or resid 1054 through 1241)) selection = (chain 'b' 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: 1.000 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.130 Extract box with map and model: 10.930 Check model and map are aligned: 1.410 Set scattering table: 0.900 Process input model: 296.940 Find NCS groups from input model: 7.950 Set up NCS constraints: 0.720 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 322.490 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4759 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 0.072 130410 Z= 0.489 Angle : 0.920 9.692 176988 Z= 0.481 Chirality : 0.055 0.951 19292 Planarity : 0.007 0.297 23534 Dihedral : 10.403 89.149 48244 Min Nonbonded Distance : 1.790 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.21 % Allowed : 10.01 % Favored : 89.78 % Rotamer: Outliers : 0.35 % Allowed : 2.63 % Favored : 97.02 % 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: -4.55 (0.06), residues: 16604 helix: -4.22 (0.06), residues: 2156 sheet: -3.71 (0.09), residues: 2576 loop : -2.80 (0.05), residues: 11872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP P 974 HIS 0.010 0.002 HIS Z1109 PHE 0.028 0.003 PHE U 97 TYR 0.019 0.002 TYR U 527 ARG 0.010 0.001 ARG W 273 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1478 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1442 time to evaluate : 11.016 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.2570 (mmm) cc_final: 0.1102 (tmm) REVERT: Z 814 MET cc_start: 0.4561 (ptp) cc_final: 0.4217 (ptm) REVERT: b 872 MET cc_start: -0.0849 (mpt) cc_final: -0.1169 (mmm) REVERT: G 102 VAL cc_start: 0.7316 (OUTLIER) cc_final: 0.7108 (m) REVERT: G 508 LEU cc_start: 0.8338 (tp) cc_final: 0.8039 (tt) REVERT: I 249 LEU cc_start: 0.7746 (pp) cc_final: 0.7513 (tp) REVERT: I 346 THR cc_start: 0.8266 (m) cc_final: 0.8009 (m) REVERT: I 680 ASN cc_start: 0.7637 (m-40) cc_final: 0.7341 (m-40) REVERT: I 736 MET cc_start: 0.7036 (tpt) cc_final: 0.6776 (tpt) REVERT: K 84 LEU cc_start: 0.8331 (tt) cc_final: 0.8108 (tp) REVERT: K 249 LEU cc_start: 0.7719 (pp) cc_final: 0.6808 (tt) REVERT: K 346 THR cc_start: 0.8235 (m) cc_final: 0.8015 (m) REVERT: K 605 LEU cc_start: 0.8506 (tp) cc_final: 0.8183 (tt) REVERT: O 50 MET cc_start: -0.1770 (mpt) cc_final: -0.2226 (pmm) REVERT: O 217 MET cc_start: 0.3239 (mtp) cc_final: 0.2796 (tpp) REVERT: O 348 CYS cc_start: 0.0082 (OUTLIER) cc_final: -0.0560 (m) REVERT: Q 193 LEU cc_start: 0.8383 (mt) cc_final: 0.8130 (mp) REVERT: Q 721 ILE cc_start: 0.8192 (mp) cc_final: 0.7981 (mp) REVERT: S 508 LEU cc_start: 0.8235 (tp) cc_final: 0.7997 (tt) REVERT: S 700 ASP cc_start: 0.7161 (t0) cc_final: 0.6911 (t0) REVERT: W 109 VAL cc_start: 0.7009 (m) cc_final: 0.6150 (p) REVERT: W 146 PHE cc_start: 0.4821 (m-10) cc_final: 0.4254 (m-10) REVERT: W 728 MET cc_start: 0.5003 (tpt) cc_final: 0.4780 (tmm) REVERT: W 736 MET cc_start: 0.3734 (tpt) cc_final: 0.2059 (mpp) REVERT: a 256 GLU cc_start: 0.5889 (pm20) cc_final: 0.5441 (mm-30) REVERT: a 320 MET cc_start: -0.1772 (ppp) cc_final: -0.4419 (mtt) REVERT: a 348 CYS cc_start: 0.0243 (OUTLIER) cc_final: -0.0562 (p) REVERT: D 802 MET cc_start: 0.5388 (mpm) cc_final: 0.4589 (mpp) REVERT: F 771 MET cc_start: 0.4777 (pmt) cc_final: 0.4257 (mpp) REVERT: F 884 LEU cc_start: 0.7856 (tp) cc_final: 0.7429 (pt) REVERT: H 802 MET cc_start: 0.5794 (mpm) cc_final: 0.5463 (mmp) REVERT: J 771 MET cc_start: 0.6179 (pmt) cc_final: 0.4533 (ptm) REVERT: J 884 LEU cc_start: 0.8353 (tp) cc_final: 0.7828 (tt) REVERT: L 884 LEU cc_start: 0.7800 (tp) cc_final: 0.7435 (tp) REVERT: L 926 THR cc_start: 0.7245 (p) cc_final: 0.6940 (p) REVERT: L 1075 VAL cc_start: 0.7162 (t) cc_final: 0.6905 (t) REVERT: L 1087 ASP cc_start: 0.7338 (m-30) cc_final: 0.7054 (m-30) REVERT: N 800 MET cc_start: -0.0779 (mpm) cc_final: -0.4709 (mtm) REVERT: R 802 MET cc_start: 0.8185 (mpm) cc_final: 0.7959 (mmm) REVERT: R 1087 ASP cc_start: 0.6900 (m-30) cc_final: 0.6595 (m-30) REVERT: T 884 LEU cc_start: 0.7733 (tp) cc_final: 0.7491 (tp) REVERT: V 771 MET cc_start: 0.3607 (pmt) cc_final: 0.3397 (ptm) outliers start: 36 outliers final: 6 residues processed: 1478 average time/residue: 1.1765 time to fit residues: 2973.5550 Evaluate side-chains 718 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 709 time to evaluate : 11.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1394 optimal weight: 30.0000 chunk 1252 optimal weight: 5.9990 chunk 694 optimal weight: 6.9990 chunk 427 optimal weight: 0.9980 chunk 844 optimal weight: 9.9990 chunk 668 optimal weight: 6.9990 chunk 1294 optimal weight: 5.9990 chunk 501 optimal weight: 5.9990 chunk 787 optimal weight: 3.9990 chunk 963 optimal weight: 0.3980 chunk 1500 optimal weight: 7.9990 overall best weight: 3.4786 ------------------------------------------------------------------------------- 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 499 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1174 HIS ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 104 GLN B 189 ASN b 916 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1174 HIS E 189 ASN E 303 GLN E 499 GLN E 556 HIS E 726 HIS G 189 ASN G 460 HIS ** G 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 499 GLN I 189 ASN I 556 HIS K 189 ASN K 303 GLN K 313 GLN K 452 HIS K 499 GLN M 99 ASN M 189 ASN M 421 HIS M 499 GLN O 99 ASN O 189 ASN O 499 GLN ** Q 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 189 ASN Q 226 GLN Q 313 GLN Q 499 GLN S 189 ASN S 226 GLN S 499 GLN ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 189 ASN U 303 GLN ** W 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN W 499 GLN W 556 HIS W 566 HIS Y 99 ASN Y 189 ASN a 189 ASN a 499 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1174 HIS ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1174 HIS ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1053 GLN A ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1174 HIS L 852 GLN ** L 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N1053 GLN A N1174 HIS ** N1226 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P1159 HIS P1174 HIS ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 852 GLN ** R 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1053 GLN A R1109 HIS ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1215 ASN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5002 moved from start: 0.2583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.094 130410 Z= 0.192 Angle : 0.666 11.661 176988 Z= 0.337 Chirality : 0.046 0.549 19292 Planarity : 0.005 0.054 23534 Dihedral : 6.163 114.403 18858 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 8.78 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 0.13 % Allowed : 1.82 % Favored : 98.06 % 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: -3.35 (0.06), residues: 16604 helix: -2.42 (0.10), residues: 1890 sheet: -3.08 (0.09), residues: 2814 loop : -2.09 (0.05), residues: 11900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP Q 222 HIS 0.012 0.001 HIS P1159 PHE 0.045 0.002 PHE B 97 TYR 0.018 0.001 TYR Q 357 ARG 0.017 0.001 ARG I 606 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 815 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 811 time to evaluate : 11.170 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: A 740 MET cc_start: 0.2888 (mmm) cc_final: 0.1461 (tmm) REVERT: b 773 LYS cc_start: 0.7554 (tmmt) cc_final: 0.7313 (mptt) REVERT: b 872 MET cc_start: -0.1127 (mpp) cc_final: -0.1854 (mmm) REVERT: G 508 LEU cc_start: 0.8590 (tp) cc_final: 0.8364 (tt) REVERT: G 676 ASP cc_start: 0.8120 (p0) cc_final: 0.7509 (p0) REVERT: G 736 MET cc_start: 0.8793 (tpt) cc_final: 0.8509 (tpt) REVERT: I 736 MET cc_start: 0.7751 (tpt) cc_final: 0.6581 (tpt) REVERT: K 299 MET cc_start: 0.5943 (ptp) cc_final: 0.5453 (pmm) REVERT: K 582 GLU cc_start: 0.7329 (pp20) cc_final: 0.6871 (tm-30) REVERT: O 50 MET cc_start: -0.0853 (mpp) cc_final: -0.2211 (pmm) REVERT: O 217 MET cc_start: 0.3275 (mtp) cc_final: 0.2546 (tpp) REVERT: Q 288 HIS cc_start: 0.4779 (p-80) cc_final: 0.4475 (m90) REVERT: Q 500 MET cc_start: 0.8613 (mmm) cc_final: 0.8351 (mmm) REVERT: Q 700 ASP cc_start: 0.7149 (p0) cc_final: 0.6855 (p0) REVERT: S 512 LEU cc_start: 0.7843 (pt) cc_final: 0.7301 (tt) REVERT: U 111 MET cc_start: 0.7697 (tpt) cc_final: 0.7209 (tpt) REVERT: W 120 LEU cc_start: 0.7025 (tp) cc_final: 0.6812 (tp) REVERT: W 217 MET cc_start: 0.5985 (mpp) cc_final: 0.5540 (mtp) REVERT: W 728 MET cc_start: 0.5868 (tpt) cc_final: 0.5321 (tmm) REVERT: W 736 MET cc_start: 0.3983 (tpt) cc_final: 0.2217 (mpp) REVERT: a 256 GLU cc_start: 0.6141 (pm20) cc_final: 0.5352 (mm-30) REVERT: a 320 MET cc_start: -0.2099 (ppp) cc_final: -0.4757 (mtt) REVERT: a 736 MET cc_start: 0.3098 (mpp) cc_final: 0.0927 (ptp) REVERT: C 771 MET cc_start: 0.5155 (mpp) cc_final: 0.3848 (ptp) REVERT: D 1048 ASN cc_start: 0.6335 (m-40) cc_final: 0.5940 (m110) REVERT: J 771 MET cc_start: 0.6467 (pmm) cc_final: 0.6259 (pmm) REVERT: J 884 LEU cc_start: 0.8569 (tp) cc_final: 0.7901 (tt) REVERT: J 1066 ASP cc_start: 0.7636 (p0) cc_final: 0.7272 (p0) REVERT: L 884 LEU cc_start: 0.8024 (tp) cc_final: 0.7595 (tt) REVERT: L 1087 ASP cc_start: 0.7732 (m-30) cc_final: 0.7015 (m-30) REVERT: N 800 MET cc_start: -0.2813 (mmp) cc_final: -0.3826 (mtm) REVERT: T 884 LEU cc_start: 0.8087 (tp) cc_final: 0.7816 (tp) REVERT: T 1081 LEU cc_start: 0.7871 (tt) cc_final: 0.7604 (tt) REVERT: X 802 MET cc_start: 0.0175 (mmp) cc_final: -0.0558 (mmm) REVERT: X 814 MET cc_start: 0.4467 (ptp) cc_final: 0.4216 (pmm) outliers start: 4 outliers final: 2 residues processed: 815 average time/residue: 1.0467 time to fit residues: 1504.6002 Evaluate side-chains 552 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 550 time to evaluate : 10.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 833 optimal weight: 4.9990 chunk 465 optimal weight: 20.0000 chunk 1248 optimal weight: 20.0000 chunk 1021 optimal weight: 20.0000 chunk 413 optimal weight: 50.0000 chunk 1502 optimal weight: 8.9990 chunk 1623 optimal weight: 40.0000 chunk 1338 optimal weight: 5.9990 chunk 1490 optimal weight: 10.0000 chunk 512 optimal weight: 20.0000 chunk 1205 optimal weight: 40.0000 overall best weight: 9.9994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN A 556 HIS ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** B 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 421 HIS B 556 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b1069 GLN ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 226 GLN E 303 GLN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN G 198 GLN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 469 GLN I 226 GLN ** I 238 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 322 GLN ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 656 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 95 HIS ** K 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 452 HIS K 563 GLN K 660 GLN M 189 ASN M 484 HIS M 556 HIS O 460 HIS O 556 HIS ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 189 ASN Q 313 GLN ** Q 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 563 GLN ** S 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 322 GLN ** S 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 499 GLN S 556 HIS ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 198 GLN U 226 GLN U 556 HIS ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 189 ASN Y 431 GLN Y 556 HIS ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN a 499 GLN C 942 ASN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 861 HIS ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1069 GLN ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 890 GLN H1013 GLN H1053 GLN A H1069 GLN J 890 GLN ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1069 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 874 HIS ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1069 GLN ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1069 GLN T1109 HIS ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1221 HIS ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1069 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1069 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5449 moved from start: 0.4895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.132 130410 Z= 0.326 Angle : 0.748 15.392 176988 Z= 0.385 Chirality : 0.047 0.374 19292 Planarity : 0.006 0.090 23534 Dihedral : 6.253 114.258 18858 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 16.34 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.82 % Favored : 91.18 % Rotamer: Outliers : 0.16 % Allowed : 2.78 % Favored : 97.06 % 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: -2.89 (0.06), residues: 16604 helix: -1.91 (0.10), residues: 2058 sheet: -2.87 (0.10), residues: 2394 loop : -1.82 (0.05), residues: 12152 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP R 974 HIS 0.017 0.002 HIS L 874 PHE 0.050 0.002 PHE B 97 TYR 0.034 0.002 TYR C 988 ARG 0.015 0.001 ARG K 402 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 599 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 590 time to evaluate : 11.378 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: A 466 MET cc_start: 0.3359 (mpp) cc_final: 0.2277 (mtp) REVERT: A 740 MET cc_start: 0.3636 (mmm) cc_final: 0.1432 (tmm) REVERT: B 111 MET cc_start: 0.5063 (tpp) cc_final: 0.4850 (tpt) REVERT: b 802 MET cc_start: -0.3714 (pmm) cc_final: -0.4572 (mmt) REVERT: b 872 MET cc_start: -0.0817 (mpp) cc_final: -0.1761 (mmm) REVERT: b 947 MET cc_start: 0.2806 (ptt) cc_final: 0.2537 (ptp) REVERT: b 1051 MET cc_start: 0.5580 (tpt) cc_final: 0.5378 (tpt) REVERT: E 111 MET cc_start: 0.8511 (tpt) cc_final: 0.8195 (tpt) REVERT: G 508 LEU cc_start: 0.8664 (tp) cc_final: 0.8291 (tt) REVERT: G 676 ASP cc_start: 0.8172 (p0) cc_final: 0.7567 (p0) REVERT: I 92 PHE cc_start: 0.7737 (OUTLIER) cc_final: 0.7229 (t80) REVERT: I 111 MET cc_start: 0.8674 (tpt) cc_final: 0.8406 (tpt) REVERT: I 736 MET cc_start: 0.8159 (tpt) cc_final: 0.7045 (tpt) REVERT: K 50 MET cc_start: 0.7952 (mmp) cc_final: 0.7598 (mmm) REVERT: M 111 MET cc_start: 0.4429 (mmm) cc_final: 0.3664 (mmm) REVERT: M 320 MET cc_start: 0.0783 (ttp) cc_final: 0.0482 (tmm) REVERT: O 217 MET cc_start: 0.3638 (mtp) cc_final: 0.2661 (mmm) REVERT: Q 111 MET cc_start: 0.8523 (tmm) cc_final: 0.8307 (tmm) REVERT: Q 174 MET cc_start: 0.8028 (tpp) cc_final: 0.7316 (tpp) REVERT: S 84 LEU cc_start: 0.8345 (tp) cc_final: 0.8101 (tp) REVERT: S 174 MET cc_start: 0.7889 (tpp) cc_final: 0.7488 (tpp) REVERT: U 728 MET cc_start: 0.9093 (tmm) cc_final: 0.8854 (tmm) REVERT: W 217 MET cc_start: 0.6624 (mpp) cc_final: 0.5962 (mtp) REVERT: W 728 MET cc_start: 0.5672 (tpt) cc_final: 0.5350 (tmm) REVERT: W 736 MET cc_start: 0.3640 (tpt) cc_final: 0.2266 (mpp) REVERT: a 256 GLU cc_start: 0.6316 (pm20) cc_final: 0.5257 (mm-30) REVERT: a 320 MET cc_start: -0.2313 (ppp) cc_final: -0.5232 (mtt) REVERT: a 500 MET cc_start: 0.1475 (ptp) cc_final: 0.0015 (mtm) REVERT: a 736 MET cc_start: 0.3517 (mpp) cc_final: 0.2891 (mpp) REVERT: C 771 MET cc_start: 0.4616 (mpp) cc_final: 0.3821 (ptp) REVERT: C 802 MET cc_start: -0.0440 (mpp) cc_final: -0.3325 (tmm) REVERT: D 1205 ARG cc_start: 0.5346 (tpm170) cc_final: 0.2612 (tpt90) REVERT: F 1055 MET cc_start: 0.7137 (ptp) cc_final: 0.6808 (ptp) REVERT: J 884 LEU cc_start: 0.9170 (tp) cc_final: 0.8750 (tt) REVERT: J 1066 ASP cc_start: 0.7960 (p0) cc_final: 0.7651 (p0) REVERT: N 771 MET cc_start: -0.1886 (mmt) cc_final: -0.3974 (ptp) REVERT: N 800 MET cc_start: -0.2277 (mmp) cc_final: -0.4427 (mtp) REVERT: N 1055 MET cc_start: -0.0753 (mmt) cc_final: -0.1132 (tmm) REVERT: P 947 MET cc_start: -0.0673 (pmm) cc_final: -0.0968 (pmm) REVERT: R 771 MET cc_start: 0.6933 (mmt) cc_final: 0.6529 (mmt) REVERT: T 872 MET cc_start: 0.7199 (ttm) cc_final: 0.6958 (ttm) REVERT: T 884 LEU cc_start: 0.8526 (tp) cc_final: 0.8148 (tt) outliers start: 9 outliers final: 1 residues processed: 599 average time/residue: 1.0213 time to fit residues: 1091.0381 Evaluate side-chains 445 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 443 time to evaluate : 10.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1484 optimal weight: 20.0000 chunk 1129 optimal weight: 0.3980 chunk 779 optimal weight: 20.0000 chunk 166 optimal weight: 0.6980 chunk 717 optimal weight: 8.9990 chunk 1009 optimal weight: 40.0000 chunk 1508 optimal weight: 3.9990 chunk 1596 optimal weight: 40.0000 chunk 788 optimal weight: 6.9990 chunk 1429 optimal weight: 50.0000 chunk 430 optimal weight: 8.9990 overall best weight: 4.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 95 HIS G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN K 198 GLN K 288 HIS ** K 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 660 GLN M 99 ASN M 189 ASN Q 189 ASN Q 288 HIS ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 288 HIS U 460 HIS ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 499 GLN Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN a 288 HIS ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1109 HIS D 942 ASN ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L1069 GLN L1113 GLN ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 901 ASN ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1176 HIS ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5383 moved from start: 0.5159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 130410 Z= 0.172 Angle : 0.614 9.742 176988 Z= 0.308 Chirality : 0.044 0.346 19292 Planarity : 0.004 0.050 23534 Dihedral : 5.590 109.018 18858 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 12.34 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.59 % Favored : 93.40 % Rotamer: Outliers : 0.12 % Allowed : 2.05 % Favored : 97.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.06), residues: 16604 helix: -1.40 (0.11), residues: 2128 sheet: -2.53 (0.09), residues: 2912 loop : -1.61 (0.06), residues: 11564 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP K 502 HIS 0.009 0.001 HIS Z1226 PHE 0.018 0.001 PHE D 878 TYR 0.016 0.001 TYR S 403 ARG 0.008 0.000 ARG K 402 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 561 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 558 time to evaluate : 9.939 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: A 217 MET cc_start: -0.0012 (ttp) cc_final: -0.0582 (tmm) REVERT: A 466 MET cc_start: 0.3011 (mpp) cc_final: 0.2032 (mtp) REVERT: A 740 MET cc_start: 0.3413 (mmm) cc_final: 0.1622 (tmm) REVERT: Z 771 MET cc_start: 0.0244 (mmt) cc_final: -0.0810 (mmt) REVERT: b 773 LYS cc_start: 0.7685 (tmmt) cc_final: 0.7449 (mptt) REVERT: b 802 MET cc_start: -0.3183 (pmm) cc_final: -0.4145 (mmt) REVERT: b 872 MET cc_start: -0.0835 (mpp) cc_final: -0.1852 (mmt) REVERT: b 947 MET cc_start: 0.3316 (ptt) cc_final: 0.3048 (ptp) REVERT: b 1051 MET cc_start: 0.5531 (tpt) cc_final: 0.5242 (tpt) REVERT: E 111 MET cc_start: 0.8421 (tpt) cc_final: 0.8109 (tpt) REVERT: E 740 MET cc_start: 0.6549 (tpp) cc_final: 0.6247 (mmm) REVERT: I 434 ASP cc_start: 0.8284 (p0) cc_final: 0.7931 (t0) REVERT: I 736 MET cc_start: 0.8283 (tpt) cc_final: 0.6800 (tpt) REVERT: K 582 GLU cc_start: 0.7652 (pp20) cc_final: 0.7427 (tm-30) REVERT: M 111 MET cc_start: 0.4495 (mmm) cc_final: 0.3746 (mmm) REVERT: O 50 MET cc_start: -0.0364 (mmt) cc_final: -0.1615 (tpt) REVERT: O 217 MET cc_start: 0.3548 (mtp) cc_final: 0.2703 (tpp) REVERT: Q 174 MET cc_start: 0.7861 (tpp) cc_final: 0.7527 (tpp) REVERT: U 728 MET cc_start: 0.9009 (tmm) cc_final: 0.8787 (tmm) REVERT: W 217 MET cc_start: 0.6465 (mpp) cc_final: 0.6206 (mtp) REVERT: W 736 MET cc_start: 0.3998 (tpt) cc_final: 0.2590 (mpp) REVERT: a 256 GLU cc_start: 0.6501 (pm20) cc_final: 0.5255 (mm-30) REVERT: a 320 MET cc_start: -0.2202 (ppp) cc_final: -0.5112 (mtt) REVERT: a 500 MET cc_start: 0.1536 (ptp) cc_final: -0.0507 (mtp) REVERT: a 736 MET cc_start: 0.3092 (mpp) cc_final: 0.2497 (mpp) REVERT: C 802 MET cc_start: -0.0609 (mpp) cc_final: -0.3339 (tmm) REVERT: D 1047 HIS cc_start: 0.5934 (t70) cc_final: 0.5584 (t70) REVERT: D 1205 ARG cc_start: 0.5377 (tpm170) cc_final: 0.2629 (tpt90) REVERT: F 1055 MET cc_start: 0.7209 (ptp) cc_final: 0.6996 (ptp) REVERT: J 884 LEU cc_start: 0.9100 (tp) cc_final: 0.8689 (tt) REVERT: L 771 MET cc_start: 0.4239 (tpp) cc_final: 0.3559 (tpp) REVERT: N 771 MET cc_start: -0.1341 (mmt) cc_final: -0.4028 (ptp) REVERT: N 800 MET cc_start: -0.2256 (mmp) cc_final: -0.4376 (mtp) REVERT: N 1055 MET cc_start: -0.0369 (mmt) cc_final: -0.1634 (tmm) REVERT: P 947 MET cc_start: -0.0645 (pmm) cc_final: -0.0910 (pmm) REVERT: T 872 MET cc_start: 0.7296 (ttm) cc_final: 0.6976 (ttm) REVERT: T 884 LEU cc_start: 0.8228 (tp) cc_final: 0.7847 (tt) outliers start: 3 outliers final: 1 residues processed: 561 average time/residue: 1.0112 time to fit residues: 1016.7092 Evaluate side-chains 447 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 446 time to evaluate : 10.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1329 optimal weight: 2.9990 chunk 906 optimal weight: 20.0000 chunk 23 optimal weight: 0.0370 chunk 1188 optimal weight: 0.0370 chunk 658 optimal weight: 1.9990 chunk 1362 optimal weight: 6.9990 chunk 1103 optimal weight: 8.9990 chunk 1 optimal weight: 10.0000 chunk 815 optimal weight: 6.9990 chunk 1433 optimal weight: 8.9990 chunk 402 optimal weight: 4.9990 overall best weight: 2.0142 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN A 706 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 189 ASN B 499 GLN B 726 HIS ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 460 HIS I 484 HIS ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN ** K 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 189 ASN O 99 ASN Q 189 ASN ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 484 HIS ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 99 ASN Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN C 895 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS ** D1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 890 GLN ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L1069 GLN L1113 GLN ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1188 GLN ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5346 moved from start: 0.5375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 130410 Z= 0.144 Angle : 0.586 10.225 176988 Z= 0.291 Chirality : 0.044 0.341 19292 Planarity : 0.004 0.051 23534 Dihedral : 5.208 106.596 18858 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 10.98 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.51 % Favored : 93.48 % Rotamer: Outliers : 0.10 % Allowed : 1.69 % Favored : 98.21 % 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: 16604 helix: -1.24 (0.12), residues: 2072 sheet: -2.33 (0.09), residues: 2786 loop : -1.45 (0.06), residues: 11746 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 502 HIS 0.009 0.001 HIS G 737 PHE 0.027 0.001 PHE S 97 TYR 0.015 0.001 TYR I 113 ARG 0.005 0.000 ARG G 578 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 563 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 563 time to evaluate : 13.008 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: 0.0209 (ttp) cc_final: -0.0332 (tmm) REVERT: A 466 MET cc_start: 0.3042 (mpp) cc_final: 0.2283 (mtp) REVERT: A 740 MET cc_start: 0.2888 (mmm) cc_final: 0.1672 (tmm) REVERT: Z 771 MET cc_start: 0.0431 (mmt) cc_final: -0.0707 (mmt) REVERT: Z 814 MET cc_start: 0.3248 (mtm) cc_final: 0.2987 (mtm) REVERT: b 771 MET cc_start: 0.0587 (mmm) cc_final: 0.0251 (mmt) REVERT: b 802 MET cc_start: -0.2850 (pmm) cc_final: -0.3817 (mmt) REVERT: b 872 MET cc_start: -0.0888 (mpp) cc_final: -0.1884 (mmm) REVERT: b 947 MET cc_start: 0.3768 (ptt) cc_final: 0.3472 (ptp) REVERT: E 111 MET cc_start: 0.8237 (tpt) cc_final: 0.7911 (tpt) REVERT: I 434 ASP cc_start: 0.8145 (p0) cc_final: 0.7937 (t0) REVERT: I 475 LEU cc_start: 0.8699 (tt) cc_final: 0.7922 (tt) REVERT: I 728 MET cc_start: 0.8870 (tmm) cc_final: 0.8287 (tmm) REVERT: K 466 MET cc_start: 0.8250 (tmm) cc_final: 0.7904 (tmm) REVERT: M 50 MET cc_start: 0.2978 (tpt) cc_final: 0.2306 (tpt) REVERT: M 111 MET cc_start: 0.4174 (mmm) cc_final: 0.3455 (mmm) REVERT: O 50 MET cc_start: -0.0782 (mmt) cc_final: -0.1603 (mmp) REVERT: O 217 MET cc_start: 0.3395 (mtp) cc_final: 0.2976 (tpp) REVERT: Q 728 MET cc_start: 0.7407 (tmm) cc_final: 0.6857 (tmm) REVERT: U 728 MET cc_start: 0.9045 (tmm) cc_final: 0.8773 (tmm) REVERT: W 217 MET cc_start: 0.6455 (mpp) cc_final: 0.6228 (mtp) REVERT: W 736 MET cc_start: 0.3846 (tpt) cc_final: 0.2516 (mpp) REVERT: a 256 GLU cc_start: 0.6259 (pm20) cc_final: 0.4997 (mm-30) REVERT: a 320 MET cc_start: -0.2245 (ppp) cc_final: -0.5012 (mtt) REVERT: a 500 MET cc_start: 0.1729 (ptp) cc_final: -0.0126 (ttp) REVERT: a 736 MET cc_start: 0.2720 (mpp) cc_final: 0.2018 (mpp) REVERT: C 802 MET cc_start: -0.1235 (mpp) cc_final: -0.2222 (mmp) REVERT: D 1205 ARG cc_start: 0.5411 (tpm170) cc_final: 0.2577 (tpt90) REVERT: J 884 LEU cc_start: 0.9061 (tp) cc_final: 0.8664 (tt) REVERT: L 771 MET cc_start: 0.4324 (tpp) cc_final: 0.3852 (tpp) REVERT: L 884 LEU cc_start: 0.8574 (tp) cc_final: 0.8335 (tt) REVERT: N 771 MET cc_start: -0.1637 (mmt) cc_final: -0.4127 (ptp) REVERT: N 800 MET cc_start: -0.2235 (mmp) cc_final: -0.4391 (mtp) REVERT: N 1055 MET cc_start: -0.0512 (mmt) cc_final: -0.1729 (tmm) REVERT: P 947 MET cc_start: -0.0787 (pmm) cc_final: -0.1055 (pmm) REVERT: R 1057 ASP cc_start: 0.6504 (t0) cc_final: 0.5909 (t70) REVERT: T 884 LEU cc_start: 0.8183 (tp) cc_final: 0.7875 (tt) outliers start: 0 outliers final: 0 residues processed: 563 average time/residue: 0.9998 time to fit residues: 1009.5817 Evaluate side-chains 448 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 448 time to evaluate : 10.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 537 optimal weight: 6.9990 chunk 1438 optimal weight: 8.9990 chunk 315 optimal weight: 9.9990 chunk 937 optimal weight: 5.9990 chunk 394 optimal weight: 20.0000 chunk 1598 optimal weight: 40.0000 chunk 1326 optimal weight: 30.0000 chunk 740 optimal weight: 7.9990 chunk 132 optimal weight: 40.0000 chunk 528 optimal weight: 7.9990 chunk 839 optimal weight: 30.0000 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN A 198 GLN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1188 GLN B 95 HIS ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 411 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b1174 HIS ** E 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 499 GLN G 189 ASN G 322 GLN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 526 ASN ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 145 ASN ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN ** K 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 660 GLN M 189 ASN M 198 GLN O 499 GLN ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 189 ASN ** Q 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 499 GLN ** S 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 198 GLN ** U 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 393 GLN U 421 HIS ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN a 556 HIS C 793 GLN ** C 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 895 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 861 HIS ** D 916 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS ** F 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 890 GLN ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 861 HIS ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 793 GLN ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 901 ASN ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T1053 GLN A T1188 GLN V 890 GLN V 895 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5542 moved from start: 0.6411 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 130410 Z= 0.249 Angle : 0.657 13.261 176988 Z= 0.333 Chirality : 0.045 0.354 19292 Planarity : 0.005 0.054 23534 Dihedral : 5.604 107.649 18858 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.34 % Favored : 91.65 % Rotamer: Outliers : 0.13 % Allowed : 1.78 % Favored : 98.09 % 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: -2.28 (0.06), residues: 16604 helix: -0.98 (0.11), residues: 2142 sheet: -2.15 (0.10), residues: 2576 loop : -1.54 (0.06), residues: 11886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP I 502 HIS 0.009 0.001 HIS C 817 PHE 0.023 0.002 PHE H 878 TYR 0.023 0.002 TYR L 988 ARG 0.028 0.001 ARG R1061 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 502 time to evaluate : 11.359 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: A 466 MET cc_start: 0.3258 (mpp) cc_final: 0.2406 (mtp) REVERT: A 740 MET cc_start: 0.2787 (mmm) cc_final: 0.1304 (tmm) REVERT: Z 771 MET cc_start: -0.0164 (mmt) cc_final: -0.1220 (mmt) REVERT: Z 814 MET cc_start: 0.3478 (mtm) cc_final: 0.3252 (mtm) REVERT: b 771 MET cc_start: 0.0905 (mmm) cc_final: 0.0641 (mmt) REVERT: b 802 MET cc_start: -0.3240 (pmm) cc_final: -0.4155 (mmt) REVERT: b 872 MET cc_start: -0.0884 (mpp) cc_final: -0.1942 (mmt) REVERT: b 947 MET cc_start: 0.3109 (ptt) cc_final: 0.2908 (ptp) REVERT: E 111 MET cc_start: 0.8415 (tpt) cc_final: 0.8140 (tpt) REVERT: G 50 MET cc_start: 0.7558 (mmp) cc_final: 0.6851 (mmp) REVERT: I 434 ASP cc_start: 0.8294 (p0) cc_final: 0.8036 (t0) REVERT: I 736 MET cc_start: 0.8550 (mmm) cc_final: 0.8301 (mmm) REVERT: M 111 MET cc_start: 0.4377 (mmm) cc_final: 0.3733 (mmm) REVERT: O 50 MET cc_start: -0.0348 (mmt) cc_final: -0.1657 (tpt) REVERT: O 217 MET cc_start: 0.3718 (mtp) cc_final: 0.3236 (mmm) REVERT: Q 700 ASP cc_start: 0.7419 (p0) cc_final: 0.7162 (p0) REVERT: W 50 MET cc_start: 0.5110 (mmp) cc_final: 0.4332 (mmp) REVERT: W 736 MET cc_start: 0.4128 (tpt) cc_final: 0.2921 (mpp) REVERT: a 256 GLU cc_start: 0.6968 (pm20) cc_final: 0.5044 (mm-30) REVERT: a 736 MET cc_start: 0.2521 (mpp) cc_final: 0.1819 (mpp) REVERT: C 802 MET cc_start: -0.1054 (mpp) cc_final: -0.2137 (mmp) REVERT: J 884 LEU cc_start: 0.9242 (tp) cc_final: 0.8922 (tt) REVERT: J 1055 MET cc_start: 0.7371 (ptm) cc_final: 0.7162 (ptm) REVERT: N 771 MET cc_start: -0.1172 (mmt) cc_final: -0.4113 (ptp) REVERT: N 800 MET cc_start: -0.2048 (mmp) cc_final: -0.4549 (mtp) REVERT: N 1055 MET cc_start: -0.0362 (mmt) cc_final: -0.1739 (tmm) REVERT: T 884 LEU cc_start: 0.8413 (tp) cc_final: 0.8188 (tt) outliers start: 3 outliers final: 0 residues processed: 505 average time/residue: 1.0480 time to fit residues: 959.9768 Evaluate side-chains 419 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 419 time to evaluate : 9.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1541 optimal weight: 6.9990 chunk 180 optimal weight: 10.0000 chunk 910 optimal weight: 30.0000 chunk 1167 optimal weight: 20.0000 chunk 904 optimal weight: 40.0000 chunk 1345 optimal weight: 8.9990 chunk 892 optimal weight: 1.9990 chunk 1592 optimal weight: 20.0000 chunk 996 optimal weight: 0.0770 chunk 970 optimal weight: 40.0000 chunk 735 optimal weight: 7.9990 overall best weight: 5.2146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1188 GLN B 411 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 288 HIS ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 145 ASN ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN M 189 ASN O 393 GLN ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 189 ASN ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN a 322 GLN C 895 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 916 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS D1188 GLN ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 895 GLN ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1188 GLN ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN V 895 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5504 moved from start: 0.6714 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 130410 Z= 0.183 Angle : 0.603 9.558 176988 Z= 0.301 Chirality : 0.044 0.363 19292 Planarity : 0.004 0.115 23534 Dihedral : 5.327 110.673 18858 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 13.30 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.06 % Favored : 92.94 % Rotamer: Outliers : 0.11 % Allowed : 1.09 % Favored : 98.80 % 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: -2.14 (0.06), residues: 16604 helix: -0.93 (0.11), residues: 2254 sheet: -2.02 (0.10), residues: 2716 loop : -1.43 (0.06), residues: 11634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Y 222 HIS 0.007 0.001 HIS P1109 PHE 0.018 0.001 PHE R 937 TYR 0.016 0.001 TYR L 988 ARG 0.009 0.000 ARG A 68 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 495 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 495 time to evaluate : 11.118 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 466 MET cc_start: 0.2922 (mpp) cc_final: 0.2318 (mtp) REVERT: A 740 MET cc_start: 0.3014 (mmm) cc_final: 0.1726 (tmm) REVERT: Z 771 MET cc_start: 0.0024 (mmt) cc_final: -0.1315 (mmp) REVERT: b 802 MET cc_start: -0.2804 (pmm) cc_final: -0.3747 (mmt) REVERT: b 947 MET cc_start: 0.3493 (ptt) cc_final: 0.3252 (ptp) REVERT: E 111 MET cc_start: 0.8264 (tpt) cc_final: 0.7993 (tpt) REVERT: K 582 GLU cc_start: 0.7998 (pp20) cc_final: 0.7717 (tm-30) REVERT: K 695 MET cc_start: 0.6359 (mmp) cc_final: 0.6051 (mmm) REVERT: K 728 MET cc_start: 0.6927 (tmm) cc_final: 0.6659 (tmm) REVERT: M 111 MET cc_start: 0.4396 (mmm) cc_final: 0.4035 (mmm) REVERT: O 50 MET cc_start: -0.0423 (mmt) cc_final: -0.1706 (tpt) REVERT: O 217 MET cc_start: 0.3483 (mtp) cc_final: 0.3242 (mmm) REVERT: O 223 GLU cc_start: 0.4487 (tm-30) cc_final: 0.2674 (pt0) REVERT: Q 728 MET cc_start: 0.7495 (tmm) cc_final: 0.6999 (tmm) REVERT: W 50 MET cc_start: 0.5021 (mmp) cc_final: 0.4330 (mmp) REVERT: W 736 MET cc_start: 0.4087 (tpt) cc_final: 0.2943 (mpp) REVERT: a 256 GLU cc_start: 0.6696 (pm20) cc_final: 0.4938 (mm-30) REVERT: a 500 MET cc_start: 0.1271 (ptp) cc_final: -0.0163 (ttm) REVERT: a 736 MET cc_start: 0.2571 (mpp) cc_final: 0.1863 (mpp) REVERT: C 802 MET cc_start: -0.0442 (mpp) cc_final: -0.1358 (mmp) REVERT: D 1205 ARG cc_start: 0.5330 (tpm170) cc_final: 0.2351 (tpt90) REVERT: J 771 MET cc_start: 0.5964 (pmm) cc_final: 0.5724 (pmm) REVERT: J 884 LEU cc_start: 0.9194 (tp) cc_final: 0.8826 (tt) REVERT: N 771 MET cc_start: -0.1529 (mmt) cc_final: -0.4310 (ptp) REVERT: N 800 MET cc_start: -0.2151 (mmp) cc_final: -0.4522 (mtp) REVERT: T 872 MET cc_start: 0.7161 (ppp) cc_final: 0.6895 (ppp) REVERT: T 884 LEU cc_start: 0.8231 (tp) cc_final: 0.7995 (tt) outliers start: 0 outliers final: 0 residues processed: 495 average time/residue: 0.9988 time to fit residues: 892.7009 Evaluate side-chains 428 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 428 time to evaluate : 10.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 985 optimal weight: 50.0000 chunk 635 optimal weight: 30.0000 chunk 950 optimal weight: 9.9990 chunk 479 optimal weight: 0.8980 chunk 312 optimal weight: 30.0000 chunk 308 optimal weight: 9.9990 chunk 1012 optimal weight: 5.9990 chunk 1084 optimal weight: 10.0000 chunk 787 optimal weight: 5.9990 chunk 148 optimal weight: 30.0000 chunk 1251 optimal weight: 5.9990 overall best weight: 5.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 895 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1188 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 499 GLN G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN M 189 ASN ** M 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 313 GLN ** Q 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN W 288 HIS ** W 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN C 895 GLN ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS D1188 GLN ** F 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 874 HIS ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N1188 GLN P 895 GLN ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1109 HIS ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T1188 GLN ** V 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5553 moved from start: 0.7174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 130410 Z= 0.201 Angle : 0.614 10.284 176988 Z= 0.307 Chirality : 0.044 0.357 19292 Planarity : 0.004 0.051 23534 Dihedral : 5.331 108.803 18858 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.01 % Allowed : 8.03 % Favored : 91.97 % Rotamer: Outliers : 0.11 % Allowed : 1.02 % Favored : 98.87 % 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: -2.02 (0.06), residues: 16604 helix: -0.83 (0.11), residues: 2240 sheet: -1.84 (0.10), residues: 2520 loop : -1.38 (0.06), residues: 11844 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP X 974 HIS 0.008 0.001 HIS P1109 PHE 0.019 0.001 PHE R 937 TYR 0.019 0.001 TYR L 988 ARG 0.012 0.000 ARG T 826 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 483 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 483 time to evaluate : 10.846 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: A 740 MET cc_start: 0.2908 (mmm) cc_final: 0.1531 (tmm) REVERT: Z 771 MET cc_start: -0.0096 (mmt) cc_final: -0.1372 (mmp) REVERT: Z 814 MET cc_start: 0.3493 (mtm) cc_final: 0.3220 (mtm) REVERT: b 802 MET cc_start: -0.2785 (pmm) cc_final: -0.3856 (mmt) REVERT: b 872 MET cc_start: -0.0447 (mpp) cc_final: -0.1398 (mtp) REVERT: b 947 MET cc_start: 0.3625 (ptt) cc_final: 0.3344 (ptp) REVERT: E 111 MET cc_start: 0.8261 (tpt) cc_final: 0.7989 (tpt) REVERT: I 500 MET cc_start: 0.7893 (mmp) cc_final: 0.7681 (mmm) REVERT: K 695 MET cc_start: 0.6439 (mmp) cc_final: 0.6097 (mmm) REVERT: K 728 MET cc_start: 0.7109 (tmm) cc_final: 0.6753 (tmm) REVERT: M 111 MET cc_start: 0.4355 (mmm) cc_final: 0.4043 (mmm) REVERT: M 500 MET cc_start: 0.2410 (mmt) cc_final: 0.1701 (mpp) REVERT: O 50 MET cc_start: -0.0385 (mmt) cc_final: -0.1602 (tpt) REVERT: O 174 MET cc_start: 0.3102 (ppp) cc_final: 0.2738 (ptt) REVERT: O 217 MET cc_start: 0.3475 (mtp) cc_final: 0.3116 (tpt) REVERT: Q 728 MET cc_start: 0.7445 (tmm) cc_final: 0.6918 (tmm) REVERT: W 50 MET cc_start: 0.5085 (mmp) cc_final: 0.4357 (mmp) REVERT: W 736 MET cc_start: 0.3989 (tpt) cc_final: 0.3035 (mpp) REVERT: Y 299 MET cc_start: -0.0481 (ttt) cc_final: -0.1142 (tmm) REVERT: a 256 GLU cc_start: 0.6855 (pm20) cc_final: 0.4883 (mm-30) REVERT: a 500 MET cc_start: 0.1233 (ptp) cc_final: -0.0247 (ttm) REVERT: C 802 MET cc_start: -0.0659 (mpp) cc_final: -0.2097 (mmp) REVERT: J 771 MET cc_start: 0.5708 (pmm) cc_final: 0.5437 (pmm) REVERT: J 884 LEU cc_start: 0.9234 (tp) cc_final: 0.8877 (tt) REVERT: J 1055 MET cc_start: 0.7368 (ptm) cc_final: 0.7135 (ptm) REVERT: N 771 MET cc_start: -0.1177 (mmt) cc_final: -0.4282 (ptp) REVERT: N 800 MET cc_start: -0.1648 (mmp) cc_final: -0.4606 (mtm) REVERT: T 1055 MET cc_start: 0.7408 (ptp) cc_final: 0.7161 (ptm) REVERT: X 947 MET cc_start: 0.1344 (tpt) cc_final: 0.0024 (tpp) outliers start: 0 outliers final: 0 residues processed: 483 average time/residue: 1.0184 time to fit residues: 892.4308 Evaluate side-chains 420 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 420 time to evaluate : 11.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1448 optimal weight: 9.9990 chunk 1525 optimal weight: 20.0000 chunk 1391 optimal weight: 0.0970 chunk 1483 optimal weight: 30.0000 chunk 1524 optimal weight: 0.9980 chunk 893 optimal weight: 20.0000 chunk 646 optimal weight: 20.0000 chunk 1165 optimal weight: 30.0000 chunk 455 optimal weight: 6.9990 chunk 1340 optimal weight: 7.9990 chunk 1403 optimal weight: 7.9990 overall best weight: 4.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 895 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1188 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 GLN E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN M 189 ASN ** O 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 393 GLN ** O 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN Y 189 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS D1188 GLN ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** J1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 986 GLN ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1188 GLN ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 861 HIS ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 895 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V1069 GLN ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN X 986 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1174 HIS X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5539 moved from start: 0.7424 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 130410 Z= 0.180 Angle : 0.605 11.356 176988 Z= 0.300 Chirality : 0.044 0.363 19292 Planarity : 0.004 0.054 23534 Dihedral : 5.224 109.503 18858 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 13.88 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.22 % Favored : 92.78 % Rotamer: Outliers : 0.11 % Allowed : 0.55 % Favored : 99.34 % 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: -1.93 (0.06), residues: 16604 helix: -0.74 (0.11), residues: 2240 sheet: -1.82 (0.10), residues: 2660 loop : -1.31 (0.06), residues: 11704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP Q 502 HIS 0.006 0.001 HIS b1109 PHE 0.034 0.001 PHE G 97 TYR 0.016 0.001 TYR K 185 ARG 0.006 0.000 ARG M 373 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 493 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 493 time to evaluate : 11.252 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: A 466 MET cc_start: 0.3620 (mpp) cc_final: 0.2667 (mtp) REVERT: A 740 MET cc_start: 0.3221 (mmm) cc_final: 0.1686 (tmm) REVERT: Z 771 MET cc_start: -0.0090 (mmt) cc_final: -0.1437 (mmp) REVERT: b 802 MET cc_start: -0.2885 (pmm) cc_final: -0.3966 (mmt) REVERT: b 947 MET cc_start: 0.3491 (ptt) cc_final: 0.3211 (ptp) REVERT: E 111 MET cc_start: 0.8221 (tpt) cc_final: 0.7801 (tpt) REVERT: I 500 MET cc_start: 0.7945 (mmp) cc_final: 0.7730 (mmm) REVERT: K 582 GLU cc_start: 0.8085 (pp20) cc_final: 0.7793 (tm-30) REVERT: K 728 MET cc_start: 0.6973 (tmm) cc_final: 0.6672 (tmm) REVERT: M 111 MET cc_start: 0.4301 (mmm) cc_final: 0.3955 (mmm) REVERT: M 500 MET cc_start: 0.2285 (mmt) cc_final: 0.1662 (mpp) REVERT: M 695 MET cc_start: -0.1377 (tmm) cc_final: -0.3601 (ttp) REVERT: O 50 MET cc_start: -0.0578 (mmt) cc_final: -0.1562 (tpt) REVERT: O 217 MET cc_start: 0.3610 (mtp) cc_final: 0.3225 (tpt) REVERT: O 223 GLU cc_start: 0.4733 (tm-30) cc_final: 0.4137 (pt0) REVERT: O 227 LEU cc_start: 0.2684 (pp) cc_final: 0.2111 (mt) REVERT: Q 320 MET cc_start: 0.6659 (pmm) cc_final: 0.6392 (pmm) REVERT: W 50 MET cc_start: 0.4891 (mmp) cc_final: 0.4244 (mmp) REVERT: W 736 MET cc_start: 0.3913 (tpt) cc_final: 0.3053 (mpp) REVERT: a 320 MET cc_start: -0.2525 (ppp) cc_final: -0.5215 (mtt) REVERT: C 802 MET cc_start: -0.0434 (mpp) cc_final: -0.1263 (mmm) REVERT: F 1055 MET cc_start: 0.7346 (ptp) cc_final: 0.7105 (ptp) REVERT: J 771 MET cc_start: 0.5500 (pmm) cc_final: 0.5198 (pmm) REVERT: J 884 LEU cc_start: 0.9203 (tp) cc_final: 0.8786 (tt) REVERT: L 947 MET cc_start: 0.6083 (tpp) cc_final: 0.5786 (tpt) REVERT: N 771 MET cc_start: -0.1199 (mmt) cc_final: -0.4300 (ptp) REVERT: N 800 MET cc_start: -0.1797 (mmp) cc_final: -0.4679 (mtp) REVERT: N 1055 MET cc_start: -0.0354 (mmt) cc_final: -0.1504 (tmm) REVERT: P 872 MET cc_start: 0.2136 (mtt) cc_final: 0.1935 (mtt) REVERT: T 1055 MET cc_start: 0.7334 (ptp) cc_final: 0.7022 (ptm) REVERT: X 947 MET cc_start: 0.1155 (tpt) cc_final: -0.0249 (tpp) outliers start: 0 outliers final: 0 residues processed: 493 average time/residue: 1.0049 time to fit residues: 897.3763 Evaluate side-chains 421 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 421 time to evaluate : 11.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 1478 optimal weight: 20.0000 chunk 974 optimal weight: 40.0000 chunk 1569 optimal weight: 20.0000 chunk 957 optimal weight: 30.0000 chunk 744 optimal weight: 4.9990 chunk 1090 optimal weight: 30.0000 chunk 1645 optimal weight: 0.1980 chunk 1514 optimal weight: 30.0000 chunk 1310 optimal weight: 8.9990 chunk 136 optimal weight: 3.9990 chunk 1012 optimal weight: 8.9990 overall best weight: 5.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 895 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1069 GLN Z1188 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN M 189 ASN O 189 ASN ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 566 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 303 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN Y 189 ASN Y 374 ASN ** a 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 189 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 890 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1047 HIS D1188 GLN F 890 GLN ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN J1221 HIS ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 895 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5565 moved from start: 0.7667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 130410 Z= 0.193 Angle : 0.616 11.542 176988 Z= 0.306 Chirality : 0.044 0.362 19292 Planarity : 0.004 0.056 23534 Dihedral : 5.241 109.293 18858 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 14.60 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.87 % Favored : 92.12 % Rotamer: Outliers : 0.12 % Allowed : 0.29 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.17 % Cis-general : 0.00 % Twisted Proline : 0.11 % 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: -1.92 (0.06), residues: 16604 helix: -0.82 (0.11), residues: 2170 sheet: -1.72 (0.10), residues: 2562 loop : -1.31 (0.06), residues: 11872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP Q 502 HIS 0.006 0.001 HIS V1174 PHE 0.037 0.001 PHE G 97 TYR 0.017 0.001 TYR L 988 ARG 0.006 0.000 ARG K 578 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33208 Ramachandran restraints generated. 16604 Oldfield, 0 Emsley, 16604 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 482 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 481 time to evaluate : 11.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 466 MET cc_start: 0.3637 (mpp) cc_final: 0.2851 (mtp) REVERT: A 695 MET cc_start: 0.3977 (ptm) cc_final: 0.3586 (ppp) REVERT: A 740 MET cc_start: 0.3030 (mmm) cc_final: 0.1765 (mpp) REVERT: Z 771 MET cc_start: -0.0590 (mmt) cc_final: -0.1769 (mmp) REVERT: Z 814 MET cc_start: 0.3582 (mtm) cc_final: 0.3323 (mtm) REVERT: B 299 MET cc_start: 0.4114 (ppp) cc_final: 0.3810 (ppp) REVERT: b 802 MET cc_start: -0.2823 (pmm) cc_final: -0.4021 (mmt) REVERT: b 872 MET cc_start: -0.0412 (mpp) cc_final: -0.1453 (ttm) REVERT: b 947 MET cc_start: 0.3528 (ptt) cc_final: 0.3235 (ptp) REVERT: K 174 MET cc_start: 0.8332 (tpp) cc_final: 0.8061 (tpp) REVERT: K 582 GLU cc_start: 0.8109 (pp20) cc_final: 0.7841 (tm-30) REVERT: K 728 MET cc_start: 0.7082 (tmm) cc_final: 0.6672 (tmm) REVERT: M 111 MET cc_start: 0.4193 (mmm) cc_final: 0.3818 (mmm) REVERT: M 500 MET cc_start: 0.2455 (mmt) cc_final: 0.2128 (mpp) REVERT: M 695 MET cc_start: -0.1197 (tmm) cc_final: -0.3499 (ttp) REVERT: O 50 MET cc_start: -0.0553 (mmt) cc_final: -0.1631 (tpt) REVERT: O 217 MET cc_start: 0.3356 (mtp) cc_final: 0.3044 (tpt) REVERT: Q 320 MET cc_start: 0.6914 (pmm) cc_final: 0.6457 (pmm) REVERT: W 50 MET cc_start: 0.4863 (mmp) cc_final: 0.4162 (mmp) REVERT: W 736 MET cc_start: 0.4104 (tpt) cc_final: 0.3254 (mpp) REVERT: a 320 MET cc_start: -0.2659 (ppp) cc_final: -0.5245 (mtt) REVERT: a 500 MET cc_start: 0.0036 (ptt) cc_final: -0.0583 (mtm) REVERT: C 802 MET cc_start: -0.0332 (mpp) cc_final: -0.1641 (mmm) REVERT: F 771 MET cc_start: 0.3704 (mpp) cc_final: 0.3103 (mmt) REVERT: F 1055 MET cc_start: 0.7447 (ptp) cc_final: 0.7180 (ptp) REVERT: J 771 MET cc_start: 0.5389 (pmm) cc_final: 0.5076 (pmm) REVERT: J 884 LEU cc_start: 0.9196 (tp) cc_final: 0.8838 (tt) REVERT: J 1051 MET cc_start: 0.7342 (tmm) cc_final: 0.7137 (tmm) REVERT: J 1055 MET cc_start: 0.7433 (ptm) cc_final: 0.7167 (ptm) REVERT: N 771 MET cc_start: -0.0953 (mmt) cc_final: -0.4477 (ptp) REVERT: N 800 MET cc_start: -0.1810 (mmp) cc_final: -0.4887 (mtp) REVERT: N 1055 MET cc_start: -0.0346 (mmt) cc_final: -0.1476 (tmm) REVERT: P 872 MET cc_start: 0.2123 (mtt) cc_final: 0.1894 (mtt) REVERT: X 947 MET cc_start: 0.0963 (tpt) cc_final: -0.0356 (tpp) outliers start: 1 outliers final: 0 residues processed: 482 average time/residue: 1.0150 time to fit residues: 888.9077 Evaluate side-chains 424 residues out of total 14392 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 424 time to evaluate : 11.077 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1652 random chunks: chunk 803 optimal weight: 7.9990 chunk 1041 optimal weight: 50.0000 chunk 1396 optimal weight: 9.9990 chunk 401 optimal weight: 0.3980 chunk 1208 optimal weight: 0.9990 chunk 193 optimal weight: 50.0000 chunk 364 optimal weight: 3.9990 chunk 1312 optimal weight: 5.9990 chunk 549 optimal weight: 50.0000 chunk 1347 optimal weight: 3.9990 chunk 166 optimal weight: 9.9990 overall best weight: 3.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 189 ASN ** A 565 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 895 GLN ** Z1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z1188 GLN B 303 GLN ** B 431 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 189 ASN ** G 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 189 ASN ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 189 ASN M 189 ASN O 189 ASN ** Q 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 472 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 566 HIS ** W 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 189 ASN Y 189 ASN a 147 GLN a 189 ASN ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 890 GLN ** D1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1188 GLN ** F1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 874 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1188 GLN ** L1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L1053 GLN A ** L1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1221 HIS ** R1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1188 GLN ** R1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1174 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T1188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 895 GLN ** V1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V1221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 895 GLN ** X1013 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X1188 GLN ** X1215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.078334 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3523 r_free = 0.3523 target = 0.057192 restraints weight = 1446610.301| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.053917 restraints weight = 1071401.839| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.053711 restraints weight = 934786.722| |-----------------------------------------------------------------------------| r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3252 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3252 r_free = 0.3252 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3252 r_free = 0.3252 target_work(ls_wunit_k1) = 0.045 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 48 | |-----------------------------------------------------------------------------| r_final: 0.3252 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7963 moved from start: 0.7755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.061 130410 Z= 0.154 Angle : 0.599 11.466 176988 Z= 0.295 Chirality : 0.044 0.358 19292 Planarity : 0.004 0.060 23534 Dihedral : 5.077 108.766 18858 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 13.11 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.90 % Favored : 93.09 % Rotamer: Outliers : 0.12 % Allowed : 0.34 % Favored : 99.54 % 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: -1.85 (0.06), residues: 16604 helix: -0.77 (0.11), residues: 2254 sheet: -1.66 (0.10), residues: 2674 loop : -1.26 (0.06), residues: 11676 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP Q 502 HIS 0.010 0.001 HIS N 952 PHE 0.034 0.001 PHE G 97 TYR 0.013 0.001 TYR D1146 ARG 0.006 0.000 ARG K 578 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23412.69 seconds wall clock time: 414 minutes 19.34 seconds (24859.34 seconds total)