Starting phenix.real_space_refine (version: 1.21rc1) on Thu Oct 19 02:01:25 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/10_2023/6u7m_20673.pdb" } resolution = 3.8 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 ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 540 5.16 5 C 63420 2.51 5 N 17040 2.21 5 O 18420 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 47": "NH1" <-> "NH2" Residue "A ARG 119": "NH1" <-> "NH2" Residue "A ARG 200": "NH1" <-> "NH2" Residue "A ARG 217": "NH1" <-> "NH2" Residue "A ARG 222": "NH1" <-> "NH2" Residue "A ARG 273": "NH1" <-> "NH2" Residue "A ARG 293": "NH1" <-> "NH2" Residue "A ARG 309": "NH1" <-> "NH2" Residue "A ARG 312": "NH1" <-> "NH2" Residue "A ARG 324": "NH1" <-> "NH2" Residue "A ARG 327": "NH1" <-> "NH2" Residue "B ARG 47": "NH1" <-> "NH2" Residue "B ARG 119": "NH1" <-> "NH2" Residue "B ARG 200": "NH1" <-> "NH2" Residue "B ARG 217": "NH1" <-> "NH2" Residue "B ARG 222": "NH1" <-> "NH2" Residue "B ARG 273": "NH1" <-> "NH2" Residue "B ARG 293": "NH1" <-> "NH2" Residue "B ARG 309": "NH1" <-> "NH2" Residue "B ARG 312": "NH1" <-> "NH2" Residue "B ARG 324": "NH1" <-> "NH2" Residue "B ARG 327": "NH1" <-> "NH2" Residue "C ARG 47": "NH1" <-> "NH2" Residue "C ARG 119": "NH1" <-> "NH2" Residue "C ARG 200": "NH1" <-> "NH2" Residue "C ARG 217": "NH1" <-> "NH2" Residue "C ARG 222": "NH1" <-> "NH2" Residue "C ARG 273": "NH1" <-> "NH2" Residue "C ARG 293": "NH1" <-> "NH2" Residue "C ARG 309": "NH1" <-> "NH2" Residue "C ARG 312": "NH1" <-> "NH2" Residue "C ARG 324": "NH1" <-> "NH2" Residue "C ARG 327": "NH1" <-> "NH2" Residue "D ARG 47": "NH1" <-> "NH2" Residue "D ARG 119": "NH1" <-> "NH2" Residue "D ARG 200": "NH1" <-> "NH2" Residue "D ARG 217": "NH1" <-> "NH2" Residue "D ARG 222": "NH1" <-> "NH2" Residue "D ARG 273": "NH1" <-> "NH2" Residue "D ARG 293": "NH1" <-> "NH2" Residue "D ARG 309": "NH1" <-> "NH2" Residue "D ARG 312": "NH1" <-> "NH2" Residue "D ARG 324": "NH1" <-> "NH2" Residue "D ARG 327": "NH1" <-> "NH2" Residue "E ARG 47": "NH1" <-> "NH2" Residue "E ARG 119": "NH1" <-> "NH2" Residue "E ARG 200": "NH1" <-> "NH2" Residue "E ARG 217": "NH1" <-> "NH2" Residue "E ARG 222": "NH1" <-> "NH2" Residue "E ARG 273": "NH1" <-> "NH2" Residue "E ARG 293": "NH1" <-> "NH2" Residue "E ARG 309": "NH1" <-> "NH2" Residue "E ARG 312": "NH1" <-> "NH2" Residue "E ARG 324": "NH1" <-> "NH2" Residue "E ARG 327": "NH1" <-> "NH2" Residue "F ARG 47": "NH1" <-> "NH2" Residue "F ARG 119": "NH1" <-> "NH2" Residue "F ARG 200": "NH1" <-> "NH2" Residue "F ARG 217": "NH1" <-> "NH2" Residue "F ARG 222": "NH1" <-> "NH2" Residue "F ARG 273": "NH1" <-> "NH2" Residue "F ARG 293": "NH1" <-> "NH2" Residue "F ARG 309": "NH1" <-> "NH2" Residue "F ARG 312": "NH1" <-> "NH2" Residue "F ARG 324": "NH1" <-> "NH2" Residue "F ARG 327": "NH1" <-> "NH2" Residue "G ARG 47": "NH1" <-> "NH2" Residue "G ARG 119": "NH1" <-> "NH2" Residue "G ARG 200": "NH1" <-> "NH2" Residue "G ARG 217": "NH1" <-> "NH2" Residue "G ARG 222": "NH1" <-> "NH2" Residue "G ARG 273": "NH1" <-> "NH2" Residue "G ARG 293": "NH1" <-> "NH2" Residue "G ARG 309": "NH1" <-> "NH2" Residue "G ARG 312": "NH1" <-> "NH2" Residue "G ARG 324": "NH1" <-> "NH2" Residue "G ARG 327": "NH1" <-> "NH2" Residue "H ARG 47": "NH1" <-> "NH2" Residue "H ARG 119": "NH1" <-> "NH2" Residue "H ARG 200": "NH1" <-> "NH2" Residue "H ARG 217": "NH1" <-> "NH2" Residue "H ARG 222": "NH1" <-> "NH2" Residue "H ARG 273": "NH1" <-> "NH2" Residue "H ARG 293": "NH1" <-> "NH2" Residue "H ARG 309": "NH1" <-> "NH2" Residue "H ARG 312": "NH1" <-> "NH2" Residue "H ARG 324": "NH1" <-> "NH2" Residue "H ARG 327": "NH1" <-> "NH2" Residue "I ARG 47": "NH1" <-> "NH2" Residue "I ARG 119": "NH1" <-> "NH2" Residue "I ARG 200": "NH1" <-> "NH2" Residue "I ARG 217": "NH1" <-> "NH2" Residue "I ARG 222": "NH1" <-> "NH2" Residue "I ARG 273": "NH1" <-> "NH2" Residue "I ARG 293": "NH1" <-> "NH2" Residue "I ARG 309": "NH1" <-> "NH2" Residue "I ARG 312": "NH1" <-> "NH2" Residue "I ARG 324": "NH1" <-> "NH2" Residue "I ARG 327": "NH1" <-> "NH2" Residue "J ARG 47": "NH1" <-> "NH2" Residue "J ARG 119": "NH1" <-> "NH2" Residue "J ARG 200": "NH1" <-> "NH2" Residue "J ARG 217": "NH1" <-> "NH2" Residue "J ARG 222": "NH1" <-> "NH2" Residue "J ARG 273": "NH1" <-> "NH2" Residue "J ARG 293": "NH1" <-> "NH2" Residue "J ARG 309": "NH1" <-> "NH2" Residue "J ARG 312": "NH1" <-> "NH2" Residue "J ARG 324": "NH1" <-> "NH2" Residue "J ARG 327": "NH1" <-> "NH2" Residue "K ARG 47": "NH1" <-> "NH2" Residue "K ARG 119": "NH1" <-> "NH2" Residue "K ARG 200": "NH1" <-> "NH2" Residue "K ARG 217": "NH1" <-> "NH2" Residue "K ARG 222": "NH1" <-> "NH2" Residue "K ARG 273": "NH1" <-> "NH2" Residue "K ARG 293": "NH1" <-> "NH2" Residue "K ARG 309": "NH1" <-> "NH2" Residue "K ARG 312": "NH1" <-> "NH2" Residue "K ARG 324": "NH1" <-> "NH2" Residue "K ARG 327": "NH1" <-> "NH2" Residue "L ARG 47": "NH1" <-> "NH2" Residue "L ARG 119": "NH1" <-> "NH2" Residue "L ARG 200": "NH1" <-> "NH2" Residue "L ARG 217": "NH1" <-> "NH2" Residue "L ARG 222": "NH1" <-> "NH2" Residue "L ARG 273": "NH1" <-> "NH2" Residue "L ARG 293": "NH1" <-> "NH2" Residue "L ARG 309": "NH1" <-> "NH2" Residue "L ARG 312": "NH1" <-> "NH2" Residue "L ARG 324": "NH1" <-> "NH2" Residue "L ARG 327": "NH1" <-> "NH2" Residue "M ARG 47": "NH1" <-> "NH2" Residue "M ARG 119": "NH1" <-> "NH2" Residue "M ARG 200": "NH1" <-> "NH2" Residue "M ARG 217": "NH1" <-> "NH2" Residue "M ARG 222": "NH1" <-> "NH2" Residue "M ARG 273": "NH1" <-> "NH2" Residue "M ARG 293": "NH1" <-> "NH2" Residue "M ARG 309": "NH1" <-> "NH2" Residue "M ARG 312": "NH1" <-> "NH2" Residue "M ARG 324": "NH1" <-> "NH2" Residue "M ARG 327": "NH1" <-> "NH2" Residue "N ARG 47": "NH1" <-> "NH2" Residue "N ARG 119": "NH1" <-> "NH2" Residue "N ARG 200": "NH1" <-> "NH2" Residue "N ARG 217": "NH1" <-> "NH2" Residue "N ARG 222": "NH1" <-> "NH2" Residue "N ARG 273": "NH1" <-> "NH2" Residue "N ARG 293": "NH1" <-> "NH2" Residue "N ARG 309": "NH1" <-> "NH2" Residue "N ARG 312": "NH1" <-> "NH2" Residue "N ARG 324": "NH1" <-> "NH2" Residue "N ARG 327": "NH1" <-> "NH2" Residue "O ARG 47": "NH1" <-> "NH2" Residue "O ARG 119": "NH1" <-> "NH2" Residue "O ARG 200": "NH1" <-> "NH2" Residue "O ARG 217": "NH1" <-> "NH2" Residue "O ARG 222": "NH1" <-> "NH2" Residue "O ARG 273": "NH1" <-> "NH2" Residue "O ARG 293": "NH1" <-> "NH2" Residue "O ARG 309": "NH1" <-> "NH2" Residue "O ARG 312": "NH1" <-> "NH2" Residue "O ARG 324": "NH1" <-> "NH2" Residue "O ARG 327": "NH1" <-> "NH2" Residue "P ARG 47": "NH1" <-> "NH2" Residue "P ARG 119": "NH1" <-> "NH2" Residue "P ARG 200": "NH1" <-> "NH2" Residue "P ARG 217": "NH1" <-> "NH2" Residue "P ARG 222": "NH1" <-> "NH2" Residue "P ARG 273": "NH1" <-> "NH2" Residue "P ARG 293": "NH1" <-> "NH2" Residue "P ARG 309": "NH1" <-> "NH2" Residue "P ARG 312": "NH1" <-> "NH2" Residue "P ARG 324": "NH1" <-> "NH2" Residue "P ARG 327": "NH1" <-> "NH2" Residue "Q ARG 47": "NH1" <-> "NH2" Residue "Q ARG 119": "NH1" <-> "NH2" Residue "Q ARG 200": "NH1" <-> "NH2" Residue "Q ARG 217": "NH1" <-> "NH2" Residue "Q ARG 222": "NH1" <-> "NH2" Residue "Q ARG 273": "NH1" <-> "NH2" Residue "Q ARG 293": "NH1" <-> "NH2" Residue "Q ARG 309": "NH1" <-> "NH2" Residue "Q ARG 312": "NH1" <-> "NH2" Residue "Q ARG 324": "NH1" <-> "NH2" Residue "Q ARG 327": "NH1" <-> "NH2" Residue "R ARG 47": "NH1" <-> "NH2" Residue "R ARG 119": "NH1" <-> "NH2" Residue "R ARG 200": "NH1" <-> "NH2" Residue "R ARG 217": "NH1" <-> "NH2" Residue "R ARG 222": "NH1" <-> "NH2" Residue "R ARG 273": "NH1" <-> "NH2" Residue "R ARG 293": "NH1" <-> "NH2" Residue "R ARG 309": "NH1" <-> "NH2" Residue "R ARG 312": "NH1" <-> "NH2" Residue "R ARG 324": "NH1" <-> "NH2" Residue "R ARG 327": "NH1" <-> "NH2" Residue "S ARG 47": "NH1" <-> "NH2" Residue "S ARG 119": "NH1" <-> "NH2" Residue "S ARG 200": "NH1" <-> "NH2" Residue "S ARG 217": "NH1" <-> "NH2" Residue "S ARG 222": "NH1" <-> "NH2" Residue "S ARG 273": "NH1" <-> "NH2" Residue "S ARG 293": "NH1" <-> "NH2" Residue "S ARG 309": "NH1" <-> "NH2" Residue "S ARG 312": "NH1" <-> "NH2" Residue "S ARG 324": "NH1" <-> "NH2" Residue "S ARG 327": "NH1" <-> "NH2" Residue "T ARG 47": "NH1" <-> "NH2" Residue "T ARG 119": "NH1" <-> "NH2" Residue "T ARG 200": "NH1" <-> "NH2" Residue "T ARG 217": "NH1" <-> "NH2" Residue "T ARG 222": "NH1" <-> "NH2" Residue "T ARG 273": "NH1" <-> "NH2" Residue "T ARG 293": "NH1" <-> "NH2" Residue "T ARG 309": "NH1" <-> "NH2" Residue "T ARG 312": "NH1" <-> "NH2" Residue "T ARG 324": "NH1" <-> "NH2" Residue "T ARG 327": "NH1" <-> "NH2" Residue "U ARG 47": "NH1" <-> "NH2" Residue "U ARG 119": "NH1" <-> "NH2" Residue "U ARG 200": "NH1" <-> "NH2" Residue "U ARG 217": "NH1" <-> "NH2" Residue "U ARG 222": "NH1" <-> "NH2" Residue "U ARG 273": "NH1" <-> "NH2" Residue "U ARG 293": "NH1" <-> "NH2" Residue "U ARG 309": "NH1" <-> "NH2" Residue "U ARG 312": "NH1" <-> "NH2" Residue "U ARG 324": "NH1" <-> "NH2" Residue "U ARG 327": "NH1" <-> "NH2" Residue "a ARG 47": "NH1" <-> "NH2" Residue "a ARG 119": "NH1" <-> "NH2" Residue "a ARG 200": "NH1" <-> "NH2" Residue "a ARG 217": "NH1" <-> "NH2" Residue "a ARG 222": "NH1" <-> "NH2" Residue "a ARG 273": "NH1" <-> "NH2" Residue "a ARG 293": "NH1" <-> "NH2" Residue "a ARG 309": "NH1" <-> "NH2" Residue "a ARG 312": "NH1" <-> "NH2" Residue "a ARG 324": "NH1" <-> "NH2" Residue "a ARG 327": "NH1" <-> "NH2" Residue "b ARG 47": "NH1" <-> "NH2" Residue "b ARG 119": "NH1" <-> "NH2" Residue "b ARG 200": "NH1" <-> "NH2" Residue "b ARG 217": "NH1" <-> "NH2" Residue "b ARG 222": "NH1" <-> "NH2" Residue "b ARG 273": "NH1" <-> "NH2" Residue "b ARG 293": "NH1" <-> "NH2" Residue "b ARG 309": "NH1" <-> "NH2" Residue "b ARG 312": "NH1" <-> "NH2" Residue "b ARG 324": "NH1" <-> "NH2" Residue "b ARG 327": "NH1" <-> "NH2" Residue "c ARG 47": "NH1" <-> "NH2" Residue "c ARG 119": "NH1" <-> "NH2" Residue "c ARG 200": "NH1" <-> "NH2" Residue "c ARG 217": "NH1" <-> "NH2" Residue "c ARG 222": "NH1" <-> "NH2" Residue "c ARG 273": "NH1" <-> "NH2" Residue "c ARG 293": "NH1" <-> "NH2" Residue "c ARG 309": "NH1" <-> "NH2" Residue "c ARG 312": "NH1" <-> "NH2" Residue "c ARG 324": "NH1" <-> "NH2" Residue "c ARG 327": "NH1" <-> "NH2" Residue "d ARG 47": "NH1" <-> "NH2" Residue "d ARG 119": "NH1" <-> "NH2" Residue "d ARG 200": "NH1" <-> "NH2" Residue "d ARG 217": "NH1" <-> "NH2" Residue "d ARG 222": "NH1" <-> "NH2" Residue "d ARG 273": "NH1" <-> "NH2" Residue "d ARG 293": "NH1" <-> "NH2" Residue "d ARG 309": "NH1" <-> "NH2" Residue "d ARG 312": "NH1" <-> "NH2" Residue "d ARG 324": "NH1" <-> "NH2" Residue "d ARG 327": "NH1" <-> "NH2" Residue "e ARG 47": "NH1" <-> "NH2" Residue "e ARG 119": "NH1" <-> "NH2" Residue "e ARG 200": "NH1" <-> "NH2" Residue "e ARG 217": "NH1" <-> "NH2" Residue "e ARG 222": "NH1" <-> "NH2" Residue "e ARG 273": "NH1" <-> "NH2" Residue "e ARG 293": "NH1" <-> "NH2" Residue "e ARG 309": "NH1" <-> "NH2" Residue "e ARG 312": "NH1" <-> "NH2" Residue "e ARG 324": "NH1" <-> "NH2" Residue "e ARG 327": "NH1" <-> "NH2" Residue "f ARG 47": "NH1" <-> "NH2" Residue "f ARG 119": "NH1" <-> "NH2" Residue "f ARG 200": "NH1" <-> "NH2" Residue "f ARG 217": "NH1" <-> "NH2" Residue "f ARG 222": "NH1" <-> "NH2" Residue "f ARG 273": "NH1" <-> "NH2" Residue "f ARG 293": "NH1" <-> "NH2" Residue "f ARG 309": "NH1" <-> "NH2" Residue "f ARG 312": "NH1" <-> "NH2" Residue "f ARG 324": "NH1" <-> "NH2" Residue "f ARG 327": "NH1" <-> "NH2" Residue "g ARG 47": "NH1" <-> "NH2" Residue "g ARG 119": "NH1" <-> "NH2" Residue "g ARG 200": "NH1" <-> "NH2" Residue "g ARG 217": "NH1" <-> "NH2" Residue "g ARG 222": "NH1" <-> "NH2" Residue "g ARG 273": "NH1" <-> "NH2" Residue "g ARG 293": "NH1" <-> "NH2" Residue "g ARG 309": "NH1" <-> "NH2" Residue "g ARG 312": "NH1" <-> "NH2" Residue "g ARG 324": "NH1" <-> "NH2" Residue "g ARG 327": "NH1" <-> "NH2" Residue "h ARG 47": "NH1" <-> "NH2" Residue "h ARG 119": "NH1" <-> "NH2" Residue "h ARG 200": "NH1" <-> "NH2" Residue "h ARG 217": "NH1" <-> "NH2" Residue "h ARG 222": "NH1" <-> "NH2" Residue "h ARG 273": "NH1" <-> "NH2" Residue "h ARG 293": "NH1" <-> "NH2" Residue "h ARG 309": "NH1" <-> "NH2" Residue "h ARG 312": "NH1" <-> "NH2" Residue "h ARG 324": "NH1" <-> "NH2" Residue "h ARG 327": "NH1" <-> "NH2" Residue "i ARG 47": "NH1" <-> "NH2" Residue "i ARG 119": "NH1" <-> "NH2" Residue "i ARG 200": "NH1" <-> "NH2" Residue "i ARG 217": "NH1" <-> "NH2" Residue "i ARG 222": "NH1" <-> "NH2" Residue "i ARG 273": "NH1" <-> "NH2" Residue "i ARG 293": "NH1" <-> "NH2" Residue "i ARG 309": "NH1" <-> "NH2" Residue "i ARG 312": "NH1" <-> "NH2" Residue "i ARG 324": "NH1" <-> "NH2" Residue "i ARG 327": "NH1" <-> "NH2" Time to flip residues: 0.21s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5097/modules/chem_data/mon_lib" Total number of atoms: 99420 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "C" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "D" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "E" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "F" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "G" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "H" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "I" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "J" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "K" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "L" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "M" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "N" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "O" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "P" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Q" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "R" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "S" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "T" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "U" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "a" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "b" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "c" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "d" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "e" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "f" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "g" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "h" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "i" Number of atoms: 3314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3314 Classifications: {'peptide': 417} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Time building chain proxies: 36.70, per 1000 atoms: 0.37 Number of scatterers: 99420 At special positions: 0 Unit cell: (276.715, 275.783, 322.368, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 540 16.00 O 18420 8.00 N 17040 7.00 C 63420 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=150, symmetry=0 Simple disulfide: pdb=" SG CYS A 57 " - pdb=" SG CYS A 70 " distance=2.03 Simple disulfide: pdb=" SG CYS A 246 " - pdb=" SG CYS A 269 " distance=2.03 Simple disulfide: pdb=" SG CYS A 294 " - pdb=" SG CYS A 305 " distance=2.03 Simple disulfide: pdb=" SG CYS A 308 " - pdb=" SG CYS A 313 " distance=2.03 Simple disulfide: pdb=" SG CYS A 448 " - pdb=" SG CYS A 468 " distance=2.03 Simple disulfide: pdb=" SG CYS B 57 " - pdb=" SG CYS B 70 " distance=2.03 Simple disulfide: pdb=" SG CYS B 246 " - pdb=" SG CYS B 269 " distance=2.03 Simple disulfide: pdb=" SG CYS B 294 " - pdb=" SG CYS B 305 " distance=2.03 Simple disulfide: pdb=" SG CYS B 308 " - pdb=" SG CYS B 313 " distance=2.03 Simple disulfide: pdb=" SG CYS B 448 " - pdb=" SG CYS B 468 " distance=2.03 Simple disulfide: pdb=" SG CYS C 57 " - pdb=" SG CYS C 70 " distance=2.03 Simple disulfide: pdb=" SG CYS C 246 " - pdb=" SG CYS C 269 " distance=2.03 Simple disulfide: pdb=" SG CYS C 294 " - pdb=" SG CYS C 305 " distance=2.03 Simple disulfide: pdb=" SG CYS C 308 " - pdb=" SG CYS C 313 " distance=2.03 Simple disulfide: pdb=" SG CYS C 448 " - pdb=" SG CYS C 468 " distance=2.03 Simple disulfide: pdb=" SG CYS D 57 " - pdb=" SG CYS D 70 " distance=2.03 Simple disulfide: pdb=" SG CYS D 246 " - pdb=" SG CYS D 269 " distance=2.03 Simple disulfide: pdb=" SG CYS D 294 " - pdb=" SG CYS D 305 " distance=2.03 Simple disulfide: pdb=" SG CYS D 308 " - pdb=" SG CYS D 313 " distance=2.03 Simple disulfide: pdb=" SG CYS D 448 " - pdb=" SG CYS D 468 " distance=2.03 Simple disulfide: pdb=" SG CYS E 57 " - pdb=" SG CYS E 70 " distance=2.03 Simple disulfide: pdb=" SG CYS E 246 " - pdb=" SG CYS E 269 " distance=2.03 Simple disulfide: pdb=" SG CYS E 294 " - pdb=" SG CYS E 305 " distance=2.03 Simple disulfide: pdb=" SG CYS E 308 " - pdb=" SG CYS E 313 " distance=2.03 Simple disulfide: pdb=" SG CYS E 448 " - pdb=" SG CYS E 468 " distance=2.03 Simple disulfide: pdb=" SG CYS F 57 " - pdb=" SG CYS F 70 " distance=2.03 Simple disulfide: pdb=" SG CYS F 246 " - pdb=" SG CYS F 269 " distance=2.03 Simple disulfide: pdb=" SG CYS F 294 " - pdb=" SG CYS F 305 " distance=2.03 Simple disulfide: pdb=" SG CYS F 308 " - pdb=" SG CYS F 313 " distance=2.03 Simple disulfide: pdb=" SG CYS F 448 " - pdb=" SG CYS F 468 " distance=2.03 Simple disulfide: pdb=" SG CYS G 57 " - pdb=" SG CYS G 70 " distance=2.03 Simple disulfide: pdb=" SG CYS G 246 " - pdb=" SG CYS G 269 " distance=2.03 Simple disulfide: pdb=" SG CYS G 294 " - pdb=" SG CYS G 305 " distance=2.03 Simple disulfide: pdb=" SG CYS G 308 " - pdb=" SG CYS G 313 " distance=2.03 Simple disulfide: pdb=" SG CYS G 448 " - pdb=" SG CYS G 468 " distance=2.03 Simple disulfide: pdb=" SG CYS H 57 " - pdb=" SG CYS H 70 " distance=2.03 Simple disulfide: pdb=" SG CYS H 246 " - pdb=" SG CYS H 269 " distance=2.03 Simple disulfide: pdb=" SG CYS H 294 " - pdb=" SG CYS H 305 " distance=2.03 Simple disulfide: pdb=" SG CYS H 308 " - pdb=" SG CYS H 313 " distance=2.03 Simple disulfide: pdb=" SG CYS H 448 " - pdb=" SG CYS H 468 " distance=2.03 Simple disulfide: pdb=" SG CYS I 57 " - pdb=" SG CYS I 70 " distance=2.03 Simple disulfide: pdb=" SG CYS I 246 " - pdb=" SG CYS I 269 " distance=2.03 Simple disulfide: pdb=" SG CYS I 294 " - pdb=" SG CYS I 305 " distance=2.03 Simple disulfide: pdb=" SG CYS I 308 " - pdb=" SG CYS I 313 " distance=2.03 Simple disulfide: pdb=" SG CYS I 448 " - pdb=" SG CYS I 468 " distance=2.03 Simple disulfide: pdb=" SG CYS J 57 " - pdb=" SG CYS J 70 " distance=2.03 Simple disulfide: pdb=" SG CYS J 246 " - pdb=" SG CYS J 269 " distance=2.03 Simple disulfide: pdb=" SG CYS J 294 " - pdb=" SG CYS J 305 " distance=2.03 Simple disulfide: pdb=" SG CYS J 308 " - pdb=" SG CYS J 313 " distance=2.03 Simple disulfide: pdb=" SG CYS J 448 " - pdb=" SG CYS J 468 " distance=2.03 Simple disulfide: pdb=" SG CYS K 57 " - pdb=" SG CYS K 70 " distance=2.03 Simple disulfide: pdb=" SG CYS K 246 " - pdb=" SG CYS K 269 " distance=2.03 Simple disulfide: pdb=" SG CYS K 294 " - pdb=" SG CYS K 305 " distance=2.03 Simple disulfide: pdb=" SG CYS K 308 " - pdb=" SG CYS K 313 " distance=2.03 Simple disulfide: pdb=" SG CYS K 448 " - pdb=" SG CYS K 468 " distance=2.03 Simple disulfide: pdb=" SG CYS L 57 " - pdb=" SG CYS L 70 " distance=2.03 Simple disulfide: pdb=" SG CYS L 246 " - pdb=" SG CYS L 269 " distance=2.03 Simple disulfide: pdb=" SG CYS L 294 " - pdb=" SG CYS L 305 " distance=2.03 Simple disulfide: pdb=" SG CYS L 308 " - pdb=" SG CYS L 313 " distance=2.03 Simple disulfide: pdb=" SG CYS L 448 " - pdb=" SG CYS L 468 " distance=2.03 Simple disulfide: pdb=" SG CYS M 57 " - pdb=" SG CYS M 70 " distance=2.03 Simple disulfide: pdb=" SG CYS M 246 " - pdb=" SG CYS M 269 " distance=2.03 Simple disulfide: pdb=" SG CYS M 294 " - pdb=" SG CYS M 305 " distance=2.03 Simple disulfide: pdb=" SG CYS M 308 " - pdb=" SG CYS M 313 " distance=2.03 Simple disulfide: pdb=" SG CYS M 448 " - pdb=" SG CYS M 468 " distance=2.03 Simple disulfide: pdb=" SG CYS N 57 " - pdb=" SG CYS N 70 " distance=2.03 Simple disulfide: pdb=" SG CYS N 246 " - pdb=" SG CYS N 269 " distance=2.03 Simple disulfide: pdb=" SG CYS N 294 " - pdb=" SG CYS N 305 " distance=2.03 Simple disulfide: pdb=" SG CYS N 308 " - pdb=" SG CYS N 313 " distance=2.03 Simple disulfide: pdb=" SG CYS N 448 " - pdb=" SG CYS N 468 " distance=2.03 Simple disulfide: pdb=" SG CYS O 57 " - pdb=" SG CYS O 70 " distance=2.03 Simple disulfide: pdb=" SG CYS O 246 " - pdb=" SG CYS O 269 " distance=2.03 Simple disulfide: pdb=" SG CYS O 294 " - pdb=" SG CYS O 305 " distance=2.03 Simple disulfide: pdb=" SG CYS O 308 " - pdb=" SG CYS O 313 " distance=2.03 Simple disulfide: pdb=" SG CYS O 448 " - pdb=" SG CYS O 468 " distance=2.03 Simple disulfide: pdb=" SG CYS P 57 " - pdb=" SG CYS P 70 " distance=2.03 Simple disulfide: pdb=" SG CYS P 246 " - pdb=" SG CYS P 269 " distance=2.03 Simple disulfide: pdb=" SG CYS P 294 " - pdb=" SG CYS P 305 " distance=2.03 Simple disulfide: pdb=" SG CYS P 308 " - pdb=" SG CYS P 313 " distance=2.03 Simple disulfide: pdb=" SG CYS P 448 " - pdb=" SG CYS P 468 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 57 " - pdb=" SG CYS Q 70 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 246 " - pdb=" SG CYS Q 269 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 294 " - pdb=" SG CYS Q 305 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 308 " - pdb=" SG CYS Q 313 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 448 " - pdb=" SG CYS Q 468 " distance=2.03 Simple disulfide: pdb=" SG CYS R 57 " - pdb=" SG CYS R 70 " distance=2.03 Simple disulfide: pdb=" SG CYS R 246 " - pdb=" SG CYS R 269 " distance=2.03 Simple disulfide: pdb=" SG CYS R 294 " - pdb=" SG CYS R 305 " distance=2.03 Simple disulfide: pdb=" SG CYS R 308 " - pdb=" SG CYS R 313 " distance=2.03 Simple disulfide: pdb=" SG CYS R 448 " - pdb=" SG CYS R 468 " distance=2.03 Simple disulfide: pdb=" SG CYS S 57 " - pdb=" SG CYS S 70 " distance=2.03 Simple disulfide: pdb=" SG CYS S 246 " - pdb=" SG CYS S 269 " distance=2.03 Simple disulfide: pdb=" SG CYS S 294 " - pdb=" SG CYS S 305 " distance=2.03 Simple disulfide: pdb=" SG CYS S 308 " - pdb=" SG CYS S 313 " distance=2.03 Simple disulfide: pdb=" SG CYS S 448 " - pdb=" SG CYS S 468 " distance=2.03 Simple disulfide: pdb=" SG CYS T 57 " - pdb=" SG CYS T 70 " distance=2.03 Simple disulfide: pdb=" SG CYS T 246 " - pdb=" SG CYS T 269 " distance=2.03 Simple disulfide: pdb=" SG CYS T 294 " - pdb=" SG CYS T 305 " distance=2.03 Simple disulfide: pdb=" SG CYS T 308 " - pdb=" SG CYS T 313 " distance=2.03 Simple disulfide: pdb=" SG CYS T 448 " - pdb=" SG CYS T 468 " distance=2.03 Simple disulfide: pdb=" SG CYS U 57 " - pdb=" SG CYS U 70 " distance=2.03 Simple disulfide: pdb=" SG CYS U 246 " - pdb=" SG CYS U 269 " distance=2.03 Simple disulfide: pdb=" SG CYS U 294 " - pdb=" SG CYS U 305 " distance=2.03 Simple disulfide: pdb=" SG CYS U 308 " - pdb=" SG CYS U 313 " distance=2.03 Simple disulfide: pdb=" SG CYS U 448 " - pdb=" SG CYS U 468 " distance=2.03 Simple disulfide: pdb=" SG CYS a 57 " - pdb=" SG CYS a 70 " distance=2.03 Simple disulfide: pdb=" SG CYS a 246 " - pdb=" SG CYS a 269 " distance=2.03 Simple disulfide: pdb=" SG CYS a 294 " - pdb=" SG CYS a 305 " distance=2.03 Simple disulfide: pdb=" SG CYS a 308 " - pdb=" SG CYS a 313 " distance=2.03 Simple disulfide: pdb=" SG CYS a 448 " - pdb=" SG CYS a 468 " distance=2.03 Simple disulfide: pdb=" SG CYS b 57 " - pdb=" SG CYS b 70 " distance=2.03 Simple disulfide: pdb=" SG CYS b 246 " - pdb=" SG CYS b 269 " distance=2.03 Simple disulfide: pdb=" SG CYS b 294 " - pdb=" SG CYS b 305 " distance=2.03 Simple disulfide: pdb=" SG CYS b 308 " - pdb=" SG CYS b 313 " distance=2.03 Simple disulfide: pdb=" SG CYS b 448 " - pdb=" SG CYS b 468 " distance=2.03 Simple disulfide: pdb=" SG CYS c 57 " - pdb=" SG CYS c 70 " distance=2.03 Simple disulfide: pdb=" SG CYS c 246 " - pdb=" SG CYS c 269 " distance=2.03 Simple disulfide: pdb=" SG CYS c 294 " - pdb=" SG CYS c 305 " distance=2.03 Simple disulfide: pdb=" SG CYS c 308 " - pdb=" SG CYS c 313 " distance=2.03 Simple disulfide: pdb=" SG CYS c 448 " - pdb=" SG CYS c 468 " distance=2.03 Simple disulfide: pdb=" SG CYS d 57 " - pdb=" SG CYS d 70 " distance=2.03 Simple disulfide: pdb=" SG CYS d 246 " - pdb=" SG CYS d 269 " distance=2.03 Simple disulfide: pdb=" SG CYS d 294 " - pdb=" SG CYS d 305 " distance=2.03 Simple disulfide: pdb=" SG CYS d 308 " - pdb=" SG CYS d 313 " distance=2.03 Simple disulfide: pdb=" SG CYS d 448 " - pdb=" SG CYS d 468 " distance=2.03 Simple disulfide: pdb=" SG CYS e 57 " - pdb=" SG CYS e 70 " distance=2.03 Simple disulfide: pdb=" SG CYS e 246 " - pdb=" SG CYS e 269 " distance=2.03 Simple disulfide: pdb=" SG CYS e 294 " - pdb=" SG CYS e 305 " distance=2.03 Simple disulfide: pdb=" SG CYS e 308 " - pdb=" SG CYS e 313 " distance=2.03 Simple disulfide: pdb=" SG CYS e 448 " - pdb=" SG CYS e 468 " distance=2.03 Simple disulfide: pdb=" SG CYS f 57 " - pdb=" SG CYS f 70 " distance=2.03 Simple disulfide: pdb=" SG CYS f 246 " - pdb=" SG CYS f 269 " distance=2.03 Simple disulfide: pdb=" SG CYS f 294 " - pdb=" SG CYS f 305 " distance=2.03 Simple disulfide: pdb=" SG CYS f 308 " - pdb=" SG CYS f 313 " distance=2.03 Simple disulfide: pdb=" SG CYS f 448 " - pdb=" SG CYS f 468 " distance=2.03 Simple disulfide: pdb=" SG CYS g 57 " - pdb=" SG CYS g 70 " distance=2.03 Simple disulfide: pdb=" SG CYS g 246 " - pdb=" SG CYS g 269 " distance=2.03 Simple disulfide: pdb=" SG CYS g 294 " - pdb=" SG CYS g 305 " distance=2.03 Simple disulfide: pdb=" SG CYS g 308 " - pdb=" SG CYS g 313 " distance=2.03 Simple disulfide: pdb=" SG CYS g 448 " - pdb=" SG CYS g 468 " distance=2.03 Simple disulfide: pdb=" SG CYS h 57 " - pdb=" SG CYS h 70 " distance=2.03 Simple disulfide: pdb=" SG CYS h 246 " - pdb=" SG CYS h 269 " distance=2.03 Simple disulfide: pdb=" SG CYS h 294 " - pdb=" SG CYS h 305 " distance=2.03 Simple disulfide: pdb=" SG CYS h 308 " - pdb=" SG CYS h 313 " distance=2.03 Simple disulfide: pdb=" SG CYS h 448 " - pdb=" SG CYS h 468 " distance=2.03 Simple disulfide: pdb=" SG CYS i 57 " - pdb=" SG CYS i 70 " distance=2.03 Simple disulfide: pdb=" SG CYS i 246 " - pdb=" SG CYS i 269 " distance=2.03 Simple disulfide: pdb=" SG CYS i 294 " - pdb=" SG CYS i 305 " distance=2.03 Simple disulfide: pdb=" SG CYS i 308 " - pdb=" SG CYS i 313 " distance=2.03 Simple disulfide: pdb=" SG CYS i 448 " - pdb=" SG CYS i 468 " 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 Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 25.90 Conformation dependent library (CDL) restraints added in 10.8 seconds 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23340 Finding SS restraints... Secondary structure from input PDB file: 270 helices and 90 sheets defined 19.9% alpha, 20.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.05 Creating SS restraints... Processing helix chain 'A' and resid 94 through 106 removed outlier: 4.166A pdb=" N ALA A 100 " --> pdb=" O PRO A 96 " (cutoff:3.500A) Processing helix chain 'A' and resid 123 through 128 Processing helix chain 'A' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN A 136 " --> pdb=" O LYS A 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE A 149 " --> pdb=" O MET A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS A 166 " --> pdb=" O SER A 162 " (cutoff:3.500A) Processing helix chain 'A' and resid 239 through 241 No H-bonds generated for 'chain 'A' and resid 239 through 241' Processing helix chain 'A' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS A 271 " --> pdb=" O LYS A 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 268 through 271' Processing helix chain 'A' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE A 278 " --> pdb=" O SER A 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP A 280 " --> pdb=" O HIS A 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER A 281 " --> pdb=" O LEU A 277 " (cutoff:3.500A) Processing helix chain 'A' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU A 301 " --> pdb=" O LYS A 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS A 302 " --> pdb=" O GLU A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA B 100 " --> pdb=" O PRO B 96 " (cutoff:3.500A) Processing helix chain 'B' and resid 123 through 128 Processing helix chain 'B' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN B 136 " --> pdb=" O LYS B 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE B 149 " --> pdb=" O MET B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS B 166 " --> pdb=" O SER B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 239 through 241 No H-bonds generated for 'chain 'B' and resid 239 through 241' Processing helix chain 'B' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS B 271 " --> pdb=" O LYS B 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 268 through 271' Processing helix chain 'B' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE B 278 " --> pdb=" O SER B 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP B 280 " --> pdb=" O HIS B 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER B 281 " --> pdb=" O LEU B 277 " (cutoff:3.500A) Processing helix chain 'B' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU B 301 " --> pdb=" O LYS B 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS B 302 " --> pdb=" O GLU B 298 " (cutoff:3.500A) Processing helix chain 'B' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN B 422 " --> pdb=" O SER B 419 " (cutoff:3.500A) Processing helix chain 'C' and resid 94 through 106 removed outlier: 4.164A pdb=" N ALA C 100 " --> pdb=" O PRO C 96 " (cutoff:3.500A) Processing helix chain 'C' and resid 123 through 128 Processing helix chain 'C' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN C 136 " --> pdb=" O LYS C 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE C 149 " --> pdb=" O MET C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS C 166 " --> pdb=" O SER C 162 " (cutoff:3.500A) Processing helix chain 'C' and resid 239 through 241 No H-bonds generated for 'chain 'C' and resid 239 through 241' Processing helix chain 'C' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS C 271 " --> pdb=" O LYS C 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 268 through 271' Processing helix chain 'C' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE C 278 " --> pdb=" O SER C 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP C 280 " --> pdb=" O HIS C 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) Processing helix chain 'C' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU C 301 " --> pdb=" O LYS C 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS C 302 " --> pdb=" O GLU C 298 " (cutoff:3.500A) Processing helix chain 'C' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN C 422 " --> pdb=" O SER C 419 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA D 100 " --> pdb=" O PRO D 96 " (cutoff:3.500A) Processing helix chain 'D' and resid 123 through 128 Processing helix chain 'D' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN D 136 " --> pdb=" O LYS D 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE D 149 " --> pdb=" O MET D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS D 166 " --> pdb=" O SER D 162 " (cutoff:3.500A) Processing helix chain 'D' and resid 239 through 241 No H-bonds generated for 'chain 'D' and resid 239 through 241' Processing helix chain 'D' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS D 271 " --> pdb=" O LYS D 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 268 through 271' Processing helix chain 'D' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE D 278 " --> pdb=" O SER D 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP D 280 " --> pdb=" O HIS D 276 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER D 281 " --> pdb=" O LEU D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU D 301 " --> pdb=" O LYS D 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS D 302 " --> pdb=" O GLU D 298 " (cutoff:3.500A) Processing helix chain 'D' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN D 422 " --> pdb=" O SER D 419 " (cutoff:3.500A) Processing helix chain 'E' and resid 94 through 106 removed outlier: 4.164A pdb=" N ALA E 100 " --> pdb=" O PRO E 96 " (cutoff:3.500A) Processing helix chain 'E' and resid 123 through 128 Processing helix chain 'E' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN E 136 " --> pdb=" O LYS E 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE E 149 " --> pdb=" O MET E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS E 166 " --> pdb=" O SER E 162 " (cutoff:3.500A) Processing helix chain 'E' and resid 239 through 241 No H-bonds generated for 'chain 'E' and resid 239 through 241' Processing helix chain 'E' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS E 271 " --> pdb=" O LYS E 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 268 through 271' Processing helix chain 'E' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE E 278 " --> pdb=" O SER E 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP E 280 " --> pdb=" O HIS E 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER E 281 " --> pdb=" O LEU E 277 " (cutoff:3.500A) Processing helix chain 'E' and resid 296 through 302 removed outlier: 3.706A pdb=" N GLU E 301 " --> pdb=" O LYS E 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS E 302 " --> pdb=" O GLU E 298 " (cutoff:3.500A) Processing helix chain 'E' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN E 422 " --> pdb=" O SER E 419 " (cutoff:3.500A) Processing helix chain 'F' and resid 94 through 106 removed outlier: 4.166A pdb=" N ALA F 100 " --> pdb=" O PRO F 96 " (cutoff:3.500A) Processing helix chain 'F' and resid 123 through 128 Processing helix chain 'F' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN F 136 " --> pdb=" O LYS F 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE F 149 " --> pdb=" O MET F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS F 166 " --> pdb=" O SER F 162 " (cutoff:3.500A) Processing helix chain 'F' and resid 239 through 241 No H-bonds generated for 'chain 'F' and resid 239 through 241' Processing helix chain 'F' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS F 271 " --> pdb=" O LYS F 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 268 through 271' Processing helix chain 'F' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE F 278 " --> pdb=" O SER F 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP F 280 " --> pdb=" O HIS F 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER F 281 " --> pdb=" O LEU F 277 " (cutoff:3.500A) Processing helix chain 'F' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU F 301 " --> pdb=" O LYS F 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS F 302 " --> pdb=" O GLU F 298 " (cutoff:3.500A) Processing helix chain 'F' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN F 422 " --> pdb=" O SER F 419 " (cutoff:3.500A) Processing helix chain 'G' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA G 100 " --> pdb=" O PRO G 96 " (cutoff:3.500A) Processing helix chain 'G' and resid 123 through 128 Processing helix chain 'G' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN G 136 " --> pdb=" O LYS G 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE G 149 " --> pdb=" O MET G 145 " (cutoff:3.500A) Processing helix chain 'G' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS G 166 " --> pdb=" O SER G 162 " (cutoff:3.500A) Processing helix chain 'G' and resid 239 through 241 No H-bonds generated for 'chain 'G' and resid 239 through 241' Processing helix chain 'G' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS G 271 " --> pdb=" O LYS G 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 268 through 271' Processing helix chain 'G' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE G 278 " --> pdb=" O SER G 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP G 280 " --> pdb=" O HIS G 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER G 281 " --> pdb=" O LEU G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU G 301 " --> pdb=" O LYS G 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS G 302 " --> pdb=" O GLU G 298 " (cutoff:3.500A) Processing helix chain 'G' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN G 422 " --> pdb=" O SER G 419 " (cutoff:3.500A) Processing helix chain 'H' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA H 100 " --> pdb=" O PRO H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 123 through 128 Processing helix chain 'H' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN H 136 " --> pdb=" O LYS H 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE H 149 " --> pdb=" O MET H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS H 166 " --> pdb=" O SER H 162 " (cutoff:3.500A) Processing helix chain 'H' and resid 239 through 241 No H-bonds generated for 'chain 'H' and resid 239 through 241' Processing helix chain 'H' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS H 271 " --> pdb=" O LYS H 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 268 through 271' Processing helix chain 'H' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE H 278 " --> pdb=" O SER H 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP H 280 " --> pdb=" O HIS H 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER H 281 " --> pdb=" O LEU H 277 " (cutoff:3.500A) Processing helix chain 'H' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU H 301 " --> pdb=" O LYS H 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS H 302 " --> pdb=" O GLU H 298 " (cutoff:3.500A) Processing helix chain 'H' and resid 418 through 423 removed outlier: 4.131A pdb=" N ASN H 422 " --> pdb=" O SER H 419 " (cutoff:3.500A) Processing helix chain 'I' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA I 100 " --> pdb=" O PRO I 96 " (cutoff:3.500A) Processing helix chain 'I' and resid 123 through 128 Processing helix chain 'I' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN I 136 " --> pdb=" O LYS I 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE I 149 " --> pdb=" O MET I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS I 166 " --> pdb=" O SER I 162 " (cutoff:3.500A) Processing helix chain 'I' and resid 239 through 241 No H-bonds generated for 'chain 'I' and resid 239 through 241' Processing helix chain 'I' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS I 271 " --> pdb=" O LYS I 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 268 through 271' Processing helix chain 'I' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE I 278 " --> pdb=" O SER I 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP I 280 " --> pdb=" O HIS I 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER I 281 " --> pdb=" O LEU I 277 " (cutoff:3.500A) Processing helix chain 'I' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU I 301 " --> pdb=" O LYS I 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS I 302 " --> pdb=" O GLU I 298 " (cutoff:3.500A) Processing helix chain 'I' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN I 422 " --> pdb=" O SER I 419 " (cutoff:3.500A) Processing helix chain 'J' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA J 100 " --> pdb=" O PRO J 96 " (cutoff:3.500A) Processing helix chain 'J' and resid 123 through 128 Processing helix chain 'J' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN J 136 " --> pdb=" O LYS J 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE J 149 " --> pdb=" O MET J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS J 166 " --> pdb=" O SER J 162 " (cutoff:3.500A) Processing helix chain 'J' and resid 239 through 241 No H-bonds generated for 'chain 'J' and resid 239 through 241' Processing helix chain 'J' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS J 271 " --> pdb=" O LYS J 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 268 through 271' Processing helix chain 'J' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE J 278 " --> pdb=" O SER J 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP J 280 " --> pdb=" O HIS J 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER J 281 " --> pdb=" O LEU J 277 " (cutoff:3.500A) Processing helix chain 'J' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU J 301 " --> pdb=" O LYS J 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS J 302 " --> pdb=" O GLU J 298 " (cutoff:3.500A) Processing helix chain 'J' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN J 422 " --> pdb=" O SER J 419 " (cutoff:3.500A) Processing helix chain 'K' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA K 100 " --> pdb=" O PRO K 96 " (cutoff:3.500A) Processing helix chain 'K' and resid 123 through 128 Processing helix chain 'K' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN K 136 " --> pdb=" O LYS K 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE K 149 " --> pdb=" O MET K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS K 166 " --> pdb=" O SER K 162 " (cutoff:3.500A) Processing helix chain 'K' and resid 239 through 241 No H-bonds generated for 'chain 'K' and resid 239 through 241' Processing helix chain 'K' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS K 271 " --> pdb=" O LYS K 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 268 through 271' Processing helix chain 'K' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE K 278 " --> pdb=" O SER K 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP K 280 " --> pdb=" O HIS K 276 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER K 281 " --> pdb=" O LEU K 277 " (cutoff:3.500A) Processing helix chain 'K' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU K 301 " --> pdb=" O LYS K 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS K 302 " --> pdb=" O GLU K 298 " (cutoff:3.500A) Processing helix chain 'K' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN K 422 " --> pdb=" O SER K 419 " (cutoff:3.500A) Processing helix chain 'L' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA L 100 " --> pdb=" O PRO L 96 " (cutoff:3.500A) Processing helix chain 'L' and resid 123 through 128 Processing helix chain 'L' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN L 136 " --> pdb=" O LYS L 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE L 149 " --> pdb=" O MET L 145 " (cutoff:3.500A) Processing helix chain 'L' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS L 166 " --> pdb=" O SER L 162 " (cutoff:3.500A) Processing helix chain 'L' and resid 239 through 241 No H-bonds generated for 'chain 'L' and resid 239 through 241' Processing helix chain 'L' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS L 271 " --> pdb=" O LYS L 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 268 through 271' Processing helix chain 'L' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE L 278 " --> pdb=" O SER L 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP L 280 " --> pdb=" O HIS L 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER L 281 " --> pdb=" O LEU L 277 " (cutoff:3.500A) Processing helix chain 'L' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU L 301 " --> pdb=" O LYS L 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS L 302 " --> pdb=" O GLU L 298 " (cutoff:3.500A) Processing helix chain 'L' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN L 422 " --> pdb=" O SER L 419 " (cutoff:3.500A) Processing helix chain 'M' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA M 100 " --> pdb=" O PRO M 96 " (cutoff:3.500A) Processing helix chain 'M' and resid 123 through 128 Processing helix chain 'M' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN M 136 " --> pdb=" O LYS M 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE M 149 " --> pdb=" O MET M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS M 166 " --> pdb=" O SER M 162 " (cutoff:3.500A) Processing helix chain 'M' and resid 239 through 241 No H-bonds generated for 'chain 'M' and resid 239 through 241' Processing helix chain 'M' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS M 271 " --> pdb=" O LYS M 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 268 through 271' Processing helix chain 'M' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE M 278 " --> pdb=" O SER M 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP M 280 " --> pdb=" O HIS M 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER M 281 " --> pdb=" O LEU M 277 " (cutoff:3.500A) Processing helix chain 'M' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU M 301 " --> pdb=" O LYS M 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS M 302 " --> pdb=" O GLU M 298 " (cutoff:3.500A) Processing helix chain 'M' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN M 422 " --> pdb=" O SER M 419 " (cutoff:3.500A) Processing helix chain 'N' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA N 100 " --> pdb=" O PRO N 96 " (cutoff:3.500A) Processing helix chain 'N' and resid 123 through 128 Processing helix chain 'N' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN N 136 " --> pdb=" O LYS N 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE N 149 " --> pdb=" O MET N 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS N 166 " --> pdb=" O SER N 162 " (cutoff:3.500A) Processing helix chain 'N' and resid 239 through 241 No H-bonds generated for 'chain 'N' and resid 239 through 241' Processing helix chain 'N' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS N 271 " --> pdb=" O LYS N 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 268 through 271' Processing helix chain 'N' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE N 278 " --> pdb=" O SER N 274 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASP N 280 " --> pdb=" O HIS N 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER N 281 " --> pdb=" O LEU N 277 " (cutoff:3.500A) Processing helix chain 'N' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU N 301 " --> pdb=" O LYS N 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS N 302 " --> pdb=" O GLU N 298 " (cutoff:3.500A) Processing helix chain 'N' and resid 418 through 423 removed outlier: 4.131A pdb=" N ASN N 422 " --> pdb=" O SER N 419 " (cutoff:3.500A) Processing helix chain 'O' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA O 100 " --> pdb=" O PRO O 96 " (cutoff:3.500A) Processing helix chain 'O' and resid 123 through 128 Processing helix chain 'O' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN O 136 " --> pdb=" O LYS O 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE O 149 " --> pdb=" O MET O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS O 166 " --> pdb=" O SER O 162 " (cutoff:3.500A) Processing helix chain 'O' and resid 239 through 241 No H-bonds generated for 'chain 'O' and resid 239 through 241' Processing helix chain 'O' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS O 271 " --> pdb=" O LYS O 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 268 through 271' Processing helix chain 'O' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE O 278 " --> pdb=" O SER O 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP O 280 " --> pdb=" O HIS O 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER O 281 " --> pdb=" O LEU O 277 " (cutoff:3.500A) Processing helix chain 'O' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU O 301 " --> pdb=" O LYS O 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS O 302 " --> pdb=" O GLU O 298 " (cutoff:3.500A) Processing helix chain 'O' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN O 422 " --> pdb=" O SER O 419 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA P 100 " --> pdb=" O PRO P 96 " (cutoff:3.500A) Processing helix chain 'P' and resid 123 through 128 Processing helix chain 'P' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN P 136 " --> pdb=" O LYS P 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE P 149 " --> pdb=" O MET P 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS P 166 " --> pdb=" O SER P 162 " (cutoff:3.500A) Processing helix chain 'P' and resid 239 through 241 No H-bonds generated for 'chain 'P' and resid 239 through 241' Processing helix chain 'P' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS P 271 " --> pdb=" O LYS P 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 268 through 271' Processing helix chain 'P' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE P 278 " --> pdb=" O SER P 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP P 280 " --> pdb=" O HIS P 276 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER P 281 " --> pdb=" O LEU P 277 " (cutoff:3.500A) Processing helix chain 'P' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU P 301 " --> pdb=" O LYS P 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS P 302 " --> pdb=" O GLU P 298 " (cutoff:3.500A) Processing helix chain 'P' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN P 422 " --> pdb=" O SER P 419 " (cutoff:3.500A) Processing helix chain 'Q' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA Q 100 " --> pdb=" O PRO Q 96 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 128 Processing helix chain 'Q' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN Q 136 " --> pdb=" O LYS Q 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE Q 149 " --> pdb=" O MET Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS Q 166 " --> pdb=" O SER Q 162 " (cutoff:3.500A) Processing helix chain 'Q' and resid 239 through 241 No H-bonds generated for 'chain 'Q' and resid 239 through 241' Processing helix chain 'Q' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS Q 271 " --> pdb=" O LYS Q 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 268 through 271' Processing helix chain 'Q' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE Q 278 " --> pdb=" O SER Q 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP Q 280 " --> pdb=" O HIS Q 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER Q 281 " --> pdb=" O LEU Q 277 " (cutoff:3.500A) Processing helix chain 'Q' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU Q 301 " --> pdb=" O LYS Q 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS Q 302 " --> pdb=" O GLU Q 298 " (cutoff:3.500A) Processing helix chain 'Q' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN Q 422 " --> pdb=" O SER Q 419 " (cutoff:3.500A) Processing helix chain 'R' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA R 100 " --> pdb=" O PRO R 96 " (cutoff:3.500A) Processing helix chain 'R' and resid 123 through 128 Processing helix chain 'R' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN R 136 " --> pdb=" O LYS R 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE R 149 " --> pdb=" O MET R 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS R 166 " --> pdb=" O SER R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 239 through 241 No H-bonds generated for 'chain 'R' and resid 239 through 241' Processing helix chain 'R' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS R 271 " --> pdb=" O LYS R 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 268 through 271' Processing helix chain 'R' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE R 278 " --> pdb=" O SER R 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP R 280 " --> pdb=" O HIS R 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER R 281 " --> pdb=" O LEU R 277 " (cutoff:3.500A) Processing helix chain 'R' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU R 301 " --> pdb=" O LYS R 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS R 302 " --> pdb=" O GLU R 298 " (cutoff:3.500A) Processing helix chain 'R' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN R 422 " --> pdb=" O SER R 419 " (cutoff:3.500A) Processing helix chain 'S' and resid 94 through 106 removed outlier: 4.166A pdb=" N ALA S 100 " --> pdb=" O PRO S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 123 through 128 Processing helix chain 'S' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN S 136 " --> pdb=" O LYS S 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE S 149 " --> pdb=" O MET S 145 " (cutoff:3.500A) Processing helix chain 'S' and resid 161 through 171 removed outlier: 4.353A pdb=" N HIS S 166 " --> pdb=" O SER S 162 " (cutoff:3.500A) Processing helix chain 'S' and resid 239 through 241 No H-bonds generated for 'chain 'S' and resid 239 through 241' Processing helix chain 'S' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS S 271 " --> pdb=" O LYS S 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 268 through 271' Processing helix chain 'S' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE S 278 " --> pdb=" O SER S 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP S 280 " --> pdb=" O HIS S 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER S 281 " --> pdb=" O LEU S 277 " (cutoff:3.500A) Processing helix chain 'S' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU S 301 " --> pdb=" O LYS S 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS S 302 " --> pdb=" O GLU S 298 " (cutoff:3.500A) Processing helix chain 'S' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN S 422 " --> pdb=" O SER S 419 " (cutoff:3.500A) Processing helix chain 'T' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA T 100 " --> pdb=" O PRO T 96 " (cutoff:3.500A) Processing helix chain 'T' and resid 123 through 128 Processing helix chain 'T' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN T 136 " --> pdb=" O LYS T 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE T 149 " --> pdb=" O MET T 145 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS T 166 " --> pdb=" O SER T 162 " (cutoff:3.500A) Processing helix chain 'T' and resid 239 through 241 No H-bonds generated for 'chain 'T' and resid 239 through 241' Processing helix chain 'T' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS T 271 " --> pdb=" O LYS T 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 268 through 271' Processing helix chain 'T' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE T 278 " --> pdb=" O SER T 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP T 280 " --> pdb=" O HIS T 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER T 281 " --> pdb=" O LEU T 277 " (cutoff:3.500A) Processing helix chain 'T' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU T 301 " --> pdb=" O LYS T 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS T 302 " --> pdb=" O GLU T 298 " (cutoff:3.500A) Processing helix chain 'T' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN T 422 " --> pdb=" O SER T 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA U 100 " --> pdb=" O PRO U 96 " (cutoff:3.500A) Processing helix chain 'U' and resid 123 through 128 Processing helix chain 'U' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN U 136 " --> pdb=" O LYS U 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE U 149 " --> pdb=" O MET U 145 " (cutoff:3.500A) Processing helix chain 'U' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS U 166 " --> pdb=" O SER U 162 " (cutoff:3.500A) Processing helix chain 'U' and resid 239 through 241 No H-bonds generated for 'chain 'U' and resid 239 through 241' Processing helix chain 'U' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS U 271 " --> pdb=" O LYS U 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 268 through 271' Processing helix chain 'U' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE U 278 " --> pdb=" O SER U 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP U 280 " --> pdb=" O HIS U 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER U 281 " --> pdb=" O LEU U 277 " (cutoff:3.500A) Processing helix chain 'U' and resid 296 through 302 removed outlier: 3.706A pdb=" N GLU U 301 " --> pdb=" O LYS U 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS U 302 " --> pdb=" O GLU U 298 " (cutoff:3.500A) Processing helix chain 'U' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN U 422 " --> pdb=" O SER U 419 " (cutoff:3.500A) Processing helix chain 'a' and resid 94 through 106 removed outlier: 4.166A pdb=" N ALA a 100 " --> pdb=" O PRO a 96 " (cutoff:3.500A) Processing helix chain 'a' and resid 123 through 128 Processing helix chain 'a' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN a 136 " --> pdb=" O LYS a 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE a 149 " --> pdb=" O MET a 145 " (cutoff:3.500A) Processing helix chain 'a' and resid 161 through 171 removed outlier: 4.353A pdb=" N HIS a 166 " --> pdb=" O SER a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 239 through 241 No H-bonds generated for 'chain 'a' and resid 239 through 241' Processing helix chain 'a' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS a 271 " --> pdb=" O LYS a 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 268 through 271' Processing helix chain 'a' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE a 278 " --> pdb=" O SER a 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP a 280 " --> pdb=" O HIS a 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER a 281 " --> pdb=" O LEU a 277 " (cutoff:3.500A) Processing helix chain 'a' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU a 301 " --> pdb=" O LYS a 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS a 302 " --> pdb=" O GLU a 298 " (cutoff:3.500A) Processing helix chain 'a' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN a 422 " --> pdb=" O SER a 419 " (cutoff:3.500A) Processing helix chain 'b' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA b 100 " --> pdb=" O PRO b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 123 through 128 Processing helix chain 'b' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN b 136 " --> pdb=" O LYS b 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE b 149 " --> pdb=" O MET b 145 " (cutoff:3.500A) Processing helix chain 'b' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS b 166 " --> pdb=" O SER b 162 " (cutoff:3.500A) Processing helix chain 'b' and resid 239 through 241 No H-bonds generated for 'chain 'b' and resid 239 through 241' Processing helix chain 'b' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS b 271 " --> pdb=" O LYS b 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 268 through 271' Processing helix chain 'b' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE b 278 " --> pdb=" O SER b 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP b 280 " --> pdb=" O HIS b 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER b 281 " --> pdb=" O LEU b 277 " (cutoff:3.500A) Processing helix chain 'b' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU b 301 " --> pdb=" O LYS b 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS b 302 " --> pdb=" O GLU b 298 " (cutoff:3.500A) Processing helix chain 'b' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN b 422 " --> pdb=" O SER b 419 " (cutoff:3.500A) Processing helix chain 'c' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA c 100 " --> pdb=" O PRO c 96 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 128 Processing helix chain 'c' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN c 136 " --> pdb=" O LYS c 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE c 149 " --> pdb=" O MET c 145 " (cutoff:3.500A) Processing helix chain 'c' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS c 166 " --> pdb=" O SER c 162 " (cutoff:3.500A) Processing helix chain 'c' and resid 239 through 241 No H-bonds generated for 'chain 'c' and resid 239 through 241' Processing helix chain 'c' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS c 271 " --> pdb=" O LYS c 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 268 through 271' Processing helix chain 'c' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE c 278 " --> pdb=" O SER c 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP c 280 " --> pdb=" O HIS c 276 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER c 281 " --> pdb=" O LEU c 277 " (cutoff:3.500A) Processing helix chain 'c' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU c 301 " --> pdb=" O LYS c 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS c 302 " --> pdb=" O GLU c 298 " (cutoff:3.500A) Processing helix chain 'c' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN c 422 " --> pdb=" O SER c 419 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA d 100 " --> pdb=" O PRO d 96 " (cutoff:3.500A) Processing helix chain 'd' and resid 123 through 128 Processing helix chain 'd' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN d 136 " --> pdb=" O LYS d 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE d 149 " --> pdb=" O MET d 145 " (cutoff:3.500A) Processing helix chain 'd' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS d 166 " --> pdb=" O SER d 162 " (cutoff:3.500A) Processing helix chain 'd' and resid 239 through 241 No H-bonds generated for 'chain 'd' and resid 239 through 241' Processing helix chain 'd' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS d 271 " --> pdb=" O LYS d 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 268 through 271' Processing helix chain 'd' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE d 278 " --> pdb=" O SER d 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP d 280 " --> pdb=" O HIS d 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER d 281 " --> pdb=" O LEU d 277 " (cutoff:3.500A) Processing helix chain 'd' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU d 301 " --> pdb=" O LYS d 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS d 302 " --> pdb=" O GLU d 298 " (cutoff:3.500A) Processing helix chain 'd' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN d 422 " --> pdb=" O SER d 419 " (cutoff:3.500A) Processing helix chain 'e' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA e 100 " --> pdb=" O PRO e 96 " (cutoff:3.500A) Processing helix chain 'e' and resid 123 through 128 Processing helix chain 'e' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN e 136 " --> pdb=" O LYS e 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE e 149 " --> pdb=" O MET e 145 " (cutoff:3.500A) Processing helix chain 'e' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS e 166 " --> pdb=" O SER e 162 " (cutoff:3.500A) Processing helix chain 'e' and resid 239 through 241 No H-bonds generated for 'chain 'e' and resid 239 through 241' Processing helix chain 'e' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS e 271 " --> pdb=" O LYS e 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 268 through 271' Processing helix chain 'e' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE e 278 " --> pdb=" O SER e 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP e 280 " --> pdb=" O HIS e 276 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SER e 281 " --> pdb=" O LEU e 277 " (cutoff:3.500A) Processing helix chain 'e' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU e 301 " --> pdb=" O LYS e 297 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS e 302 " --> pdb=" O GLU e 298 " (cutoff:3.500A) Processing helix chain 'e' and resid 418 through 423 removed outlier: 4.133A pdb=" N ASN e 422 " --> pdb=" O SER e 419 " (cutoff:3.500A) Processing helix chain 'f' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA f 100 " --> pdb=" O PRO f 96 " (cutoff:3.500A) Processing helix chain 'f' and resid 123 through 128 Processing helix chain 'f' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN f 136 " --> pdb=" O LYS f 132 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N PHE f 149 " --> pdb=" O MET f 145 " (cutoff:3.500A) Processing helix chain 'f' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS f 166 " --> pdb=" O SER f 162 " (cutoff:3.500A) Processing helix chain 'f' and resid 239 through 241 No H-bonds generated for 'chain 'f' and resid 239 through 241' Processing helix chain 'f' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS f 271 " --> pdb=" O LYS f 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 268 through 271' Processing helix chain 'f' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE f 278 " --> pdb=" O SER f 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP f 280 " --> pdb=" O HIS f 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER f 281 " --> pdb=" O LEU f 277 " (cutoff:3.500A) Processing helix chain 'f' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU f 301 " --> pdb=" O LYS f 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS f 302 " --> pdb=" O GLU f 298 " (cutoff:3.500A) Processing helix chain 'f' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN f 422 " --> pdb=" O SER f 419 " (cutoff:3.500A) Processing helix chain 'g' and resid 94 through 106 removed outlier: 4.164A pdb=" N ALA g 100 " --> pdb=" O PRO g 96 " (cutoff:3.500A) Processing helix chain 'g' and resid 123 through 128 Processing helix chain 'g' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN g 136 " --> pdb=" O LYS g 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE g 149 " --> pdb=" O MET g 145 " (cutoff:3.500A) Processing helix chain 'g' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS g 166 " --> pdb=" O SER g 162 " (cutoff:3.500A) Processing helix chain 'g' and resid 239 through 241 No H-bonds generated for 'chain 'g' and resid 239 through 241' Processing helix chain 'g' and resid 268 through 271 removed outlier: 3.661A pdb=" N HIS g 271 " --> pdb=" O LYS g 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 268 through 271' Processing helix chain 'g' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE g 278 " --> pdb=" O SER g 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP g 280 " --> pdb=" O HIS g 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER g 281 " --> pdb=" O LEU g 277 " (cutoff:3.500A) Processing helix chain 'g' and resid 296 through 302 removed outlier: 3.708A pdb=" N GLU g 301 " --> pdb=" O LYS g 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS g 302 " --> pdb=" O GLU g 298 " (cutoff:3.500A) Processing helix chain 'g' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN g 422 " --> pdb=" O SER g 419 " (cutoff:3.500A) Processing helix chain 'h' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA h 100 " --> pdb=" O PRO h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 123 through 128 Processing helix chain 'h' and resid 130 through 149 removed outlier: 4.236A pdb=" N GLN h 136 " --> pdb=" O LYS h 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE h 149 " --> pdb=" O MET h 145 " (cutoff:3.500A) Processing helix chain 'h' and resid 161 through 171 removed outlier: 4.354A pdb=" N HIS h 166 " --> pdb=" O SER h 162 " (cutoff:3.500A) Processing helix chain 'h' and resid 239 through 241 No H-bonds generated for 'chain 'h' and resid 239 through 241' Processing helix chain 'h' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS h 271 " --> pdb=" O LYS h 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 268 through 271' Processing helix chain 'h' and resid 272 through 284 removed outlier: 4.389A pdb=" N PHE h 278 " --> pdb=" O SER h 274 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ASP h 280 " --> pdb=" O HIS h 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER h 281 " --> pdb=" O LEU h 277 " (cutoff:3.500A) Processing helix chain 'h' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU h 301 " --> pdb=" O LYS h 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS h 302 " --> pdb=" O GLU h 298 " (cutoff:3.500A) Processing helix chain 'h' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN h 422 " --> pdb=" O SER h 419 " (cutoff:3.500A) Processing helix chain 'i' and resid 94 through 106 removed outlier: 4.165A pdb=" N ALA i 100 " --> pdb=" O PRO i 96 " (cutoff:3.500A) Processing helix chain 'i' and resid 123 through 128 Processing helix chain 'i' and resid 130 through 149 removed outlier: 4.237A pdb=" N GLN i 136 " --> pdb=" O LYS i 132 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE i 149 " --> pdb=" O MET i 145 " (cutoff:3.500A) Processing helix chain 'i' and resid 161 through 171 removed outlier: 4.355A pdb=" N HIS i 166 " --> pdb=" O SER i 162 " (cutoff:3.500A) Processing helix chain 'i' and resid 239 through 241 No H-bonds generated for 'chain 'i' and resid 239 through 241' Processing helix chain 'i' and resid 268 through 271 removed outlier: 3.660A pdb=" N HIS i 271 " --> pdb=" O LYS i 268 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 268 through 271' Processing helix chain 'i' and resid 272 through 284 removed outlier: 4.388A pdb=" N PHE i 278 " --> pdb=" O SER i 274 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP i 280 " --> pdb=" O HIS i 276 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER i 281 " --> pdb=" O LEU i 277 " (cutoff:3.500A) Processing helix chain 'i' and resid 296 through 302 removed outlier: 3.707A pdb=" N GLU i 301 " --> pdb=" O LYS i 297 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LYS i 302 " --> pdb=" O GLU i 298 " (cutoff:3.500A) Processing helix chain 'i' and resid 418 through 423 removed outlier: 4.132A pdb=" N ASN i 422 " --> pdb=" O SER i 419 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL A 156 " --> pdb=" O ARG A 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR A 183 " --> pdb=" O VAL A 156 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N LEU A 158 " --> pdb=" O THR A 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU A 185 " --> pdb=" O LEU A 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY A 160 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU A 333 " --> pdb=" O TYR A 236 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN A 378 " --> pdb=" O ILE A 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE A 367 " --> pdb=" O ASN A 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE A 365 " --> pdb=" O PRO A 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR A 382 " --> pdb=" O GLN A 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN A 363 " --> pdb=" O THR A 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER A 368 " --> pdb=" O LYS A 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS A 409 " --> pdb=" O SER A 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU A 406 " --> pdb=" O LYS A 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS A 433 " --> pdb=" O HIS A 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS A 351 " --> pdb=" O LYS A 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR A 398 " --> pdb=" O PHE A 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL A 348 " --> pdb=" O PHE A 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS A 390 " --> pdb=" O PHE A 352 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 428 through 429 Processing sheet with id=AA4, first strand: chain 'B' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL B 156 " --> pdb=" O ARG B 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR B 183 " --> pdb=" O VAL B 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU B 158 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU B 185 " --> pdb=" O LEU B 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY B 160 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU B 333 " --> pdb=" O TYR B 236 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 375 through 383 removed outlier: 3.921A pdb=" N ASN B 378 " --> pdb=" O ILE B 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE B 367 " --> pdb=" O ASN B 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE B 365 " --> pdb=" O PRO B 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR B 382 " --> pdb=" O GLN B 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN B 363 " --> pdb=" O THR B 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER B 368 " --> pdb=" O LYS B 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS B 409 " --> pdb=" O SER B 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU B 406 " --> pdb=" O LYS B 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS B 433 " --> pdb=" O HIS B 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS B 351 " --> pdb=" O LYS B 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR B 398 " --> pdb=" O PHE B 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL B 348 " --> pdb=" O PHE B 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS B 390 " --> pdb=" O PHE B 352 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 428 through 429 Processing sheet with id=AA7, first strand: chain 'C' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL C 156 " --> pdb=" O ARG C 181 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N THR C 183 " --> pdb=" O VAL C 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU C 158 " --> pdb=" O THR C 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU C 185 " --> pdb=" O LEU C 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY C 160 " --> pdb=" O LEU C 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU C 333 " --> pdb=" O TYR C 236 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN C 378 " --> pdb=" O ILE C 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE C 367 " --> pdb=" O ASN C 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE C 365 " --> pdb=" O PRO C 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR C 382 " --> pdb=" O GLN C 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN C 363 " --> pdb=" O THR C 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER C 368 " --> pdb=" O LYS C 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS C 409 " --> pdb=" O SER C 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU C 406 " --> pdb=" O LYS C 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS C 433 " --> pdb=" O HIS C 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS C 351 " --> pdb=" O LYS C 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR C 398 " --> pdb=" O PHE C 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL C 348 " --> pdb=" O PHE C 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS C 390 " --> pdb=" O PHE C 352 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 428 through 429 Processing sheet with id=AB1, first strand: chain 'D' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL D 156 " --> pdb=" O ARG D 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR D 183 " --> pdb=" O VAL D 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU D 158 " --> pdb=" O THR D 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU D 185 " --> pdb=" O LEU D 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY D 160 " --> pdb=" O LEU D 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU D 333 " --> pdb=" O TYR D 236 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN D 378 " --> pdb=" O ILE D 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE D 367 " --> pdb=" O ASN D 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE D 365 " --> pdb=" O PRO D 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR D 382 " --> pdb=" O GLN D 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN D 363 " --> pdb=" O THR D 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER D 368 " --> pdb=" O LYS D 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS D 409 " --> pdb=" O SER D 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU D 406 " --> pdb=" O LYS D 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS D 433 " --> pdb=" O HIS D 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS D 351 " --> pdb=" O LYS D 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR D 398 " --> pdb=" O PHE D 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL D 348 " --> pdb=" O PHE D 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS D 390 " --> pdb=" O PHE D 352 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 428 through 429 Processing sheet with id=AB4, first strand: chain 'E' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL E 156 " --> pdb=" O ARG E 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR E 183 " --> pdb=" O VAL E 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU E 158 " --> pdb=" O THR E 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU E 185 " --> pdb=" O LEU E 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY E 160 " --> pdb=" O LEU E 185 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU E 333 " --> pdb=" O TYR E 236 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN E 378 " --> pdb=" O ILE E 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE E 367 " --> pdb=" O ASN E 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE E 365 " --> pdb=" O PRO E 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR E 382 " --> pdb=" O GLN E 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN E 363 " --> pdb=" O THR E 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER E 368 " --> pdb=" O LYS E 409 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS E 409 " --> pdb=" O SER E 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU E 406 " --> pdb=" O LYS E 467 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS E 433 " --> pdb=" O HIS E 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS E 351 " --> pdb=" O LYS E 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR E 398 " --> pdb=" O PHE E 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL E 348 " --> pdb=" O PHE E 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS E 390 " --> pdb=" O PHE E 352 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 428 through 429 Processing sheet with id=AB7, first strand: chain 'F' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL F 156 " --> pdb=" O ARG F 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR F 183 " --> pdb=" O VAL F 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU F 158 " --> pdb=" O THR F 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU F 185 " --> pdb=" O LEU F 158 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLY F 160 " --> pdb=" O LEU F 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU F 333 " --> pdb=" O TYR F 236 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 375 through 383 removed outlier: 3.921A pdb=" N ASN F 378 " --> pdb=" O ILE F 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE F 367 " --> pdb=" O ASN F 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE F 365 " --> pdb=" O PRO F 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR F 382 " --> pdb=" O GLN F 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN F 363 " --> pdb=" O THR F 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER F 368 " --> pdb=" O LYS F 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS F 409 " --> pdb=" O SER F 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU F 406 " --> pdb=" O LYS F 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS F 433 " --> pdb=" O HIS F 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS F 351 " --> pdb=" O LYS F 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR F 398 " --> pdb=" O PHE F 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL F 348 " --> pdb=" O PHE F 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS F 390 " --> pdb=" O PHE F 352 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 428 through 429 Processing sheet with id=AC1, first strand: chain 'G' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL G 156 " --> pdb=" O ARG G 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR G 183 " --> pdb=" O VAL G 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU G 158 " --> pdb=" O THR G 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU G 185 " --> pdb=" O LEU G 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY G 160 " --> pdb=" O LEU G 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU G 333 " --> pdb=" O TYR G 236 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN G 378 " --> pdb=" O ILE G 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE G 367 " --> pdb=" O ASN G 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE G 365 " --> pdb=" O PRO G 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR G 382 " --> pdb=" O GLN G 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN G 363 " --> pdb=" O THR G 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER G 368 " --> pdb=" O LYS G 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS G 409 " --> pdb=" O SER G 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU G 406 " --> pdb=" O LYS G 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS G 433 " --> pdb=" O HIS G 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS G 351 " --> pdb=" O LYS G 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR G 398 " --> pdb=" O PHE G 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL G 348 " --> pdb=" O PHE G 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS G 390 " --> pdb=" O PHE G 352 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 428 through 429 Processing sheet with id=AC4, first strand: chain 'H' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL H 156 " --> pdb=" O ARG H 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR H 183 " --> pdb=" O VAL H 156 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU H 158 " --> pdb=" O THR H 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU H 185 " --> pdb=" O LEU H 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY H 160 " --> pdb=" O LEU H 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU H 333 " --> pdb=" O TYR H 236 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN H 378 " --> pdb=" O ILE H 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE H 367 " --> pdb=" O ASN H 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE H 365 " --> pdb=" O PRO H 380 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR H 382 " --> pdb=" O GLN H 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN H 363 " --> pdb=" O THR H 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER H 368 " --> pdb=" O LYS H 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS H 409 " --> pdb=" O SER H 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU H 406 " --> pdb=" O LYS H 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS H 433 " --> pdb=" O HIS H 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS H 351 " --> pdb=" O LYS H 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR H 398 " --> pdb=" O PHE H 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL H 348 " --> pdb=" O PHE H 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS H 390 " --> pdb=" O PHE H 352 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 428 through 429 Processing sheet with id=AC7, first strand: chain 'I' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL I 156 " --> pdb=" O ARG I 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR I 183 " --> pdb=" O VAL I 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU I 158 " --> pdb=" O THR I 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU I 185 " --> pdb=" O LEU I 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY I 160 " --> pdb=" O LEU I 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU I 333 " --> pdb=" O TYR I 236 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN I 378 " --> pdb=" O ILE I 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE I 367 " --> pdb=" O ASN I 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE I 365 " --> pdb=" O PRO I 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR I 382 " --> pdb=" O GLN I 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN I 363 " --> pdb=" O THR I 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER I 368 " --> pdb=" O LYS I 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS I 409 " --> pdb=" O SER I 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU I 406 " --> pdb=" O LYS I 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS I 433 " --> pdb=" O HIS I 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS I 351 " --> pdb=" O LYS I 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR I 398 " --> pdb=" O PHE I 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL I 348 " --> pdb=" O PHE I 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS I 390 " --> pdb=" O PHE I 352 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 428 through 429 Processing sheet with id=AD1, first strand: chain 'J' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL J 156 " --> pdb=" O ARG J 181 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N THR J 183 " --> pdb=" O VAL J 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU J 158 " --> pdb=" O THR J 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU J 185 " --> pdb=" O LEU J 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY J 160 " --> pdb=" O LEU J 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU J 333 " --> pdb=" O TYR J 236 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN J 378 " --> pdb=" O ILE J 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE J 367 " --> pdb=" O ASN J 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE J 365 " --> pdb=" O PRO J 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR J 382 " --> pdb=" O GLN J 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN J 363 " --> pdb=" O THR J 382 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER J 368 " --> pdb=" O LYS J 409 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS J 409 " --> pdb=" O SER J 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU J 406 " --> pdb=" O LYS J 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS J 433 " --> pdb=" O HIS J 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS J 351 " --> pdb=" O LYS J 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR J 398 " --> pdb=" O PHE J 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL J 348 " --> pdb=" O PHE J 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS J 390 " --> pdb=" O PHE J 352 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 428 through 429 Processing sheet with id=AD4, first strand: chain 'K' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL K 156 " --> pdb=" O ARG K 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR K 183 " --> pdb=" O VAL K 156 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU K 158 " --> pdb=" O THR K 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU K 185 " --> pdb=" O LEU K 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY K 160 " --> pdb=" O LEU K 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU K 333 " --> pdb=" O TYR K 236 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 375 through 383 removed outlier: 3.921A pdb=" N ASN K 378 " --> pdb=" O ILE K 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE K 367 " --> pdb=" O ASN K 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE K 365 " --> pdb=" O PRO K 380 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR K 382 " --> pdb=" O GLN K 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN K 363 " --> pdb=" O THR K 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER K 368 " --> pdb=" O LYS K 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS K 409 " --> pdb=" O SER K 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU K 406 " --> pdb=" O LYS K 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS K 433 " --> pdb=" O HIS K 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS K 351 " --> pdb=" O LYS K 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR K 398 " --> pdb=" O PHE K 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL K 348 " --> pdb=" O PHE K 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS K 390 " --> pdb=" O PHE K 352 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 428 through 429 Processing sheet with id=AD7, first strand: chain 'L' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL L 156 " --> pdb=" O ARG L 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR L 183 " --> pdb=" O VAL L 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU L 158 " --> pdb=" O THR L 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU L 185 " --> pdb=" O LEU L 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY L 160 " --> pdb=" O LEU L 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU L 333 " --> pdb=" O TYR L 236 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN L 378 " --> pdb=" O ILE L 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE L 367 " --> pdb=" O ASN L 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE L 365 " --> pdb=" O PRO L 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR L 382 " --> pdb=" O GLN L 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN L 363 " --> pdb=" O THR L 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER L 368 " --> pdb=" O LYS L 409 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LYS L 409 " --> pdb=" O SER L 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU L 406 " --> pdb=" O LYS L 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS L 433 " --> pdb=" O HIS L 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS L 351 " --> pdb=" O LYS L 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR L 398 " --> pdb=" O PHE L 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL L 348 " --> pdb=" O PHE L 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS L 390 " --> pdb=" O PHE L 352 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 428 through 429 Processing sheet with id=AE1, first strand: chain 'M' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL M 156 " --> pdb=" O ARG M 181 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N THR M 183 " --> pdb=" O VAL M 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU M 158 " --> pdb=" O THR M 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU M 185 " --> pdb=" O LEU M 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY M 160 " --> pdb=" O LEU M 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU M 333 " --> pdb=" O TYR M 236 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN M 378 " --> pdb=" O ILE M 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE M 367 " --> pdb=" O ASN M 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE M 365 " --> pdb=" O PRO M 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR M 382 " --> pdb=" O GLN M 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN M 363 " --> pdb=" O THR M 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER M 368 " --> pdb=" O LYS M 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS M 409 " --> pdb=" O SER M 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU M 406 " --> pdb=" O LYS M 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS M 433 " --> pdb=" O HIS M 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS M 351 " --> pdb=" O LYS M 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR M 398 " --> pdb=" O PHE M 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL M 348 " --> pdb=" O PHE M 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS M 390 " --> pdb=" O PHE M 352 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 428 through 429 Processing sheet with id=AE4, first strand: chain 'N' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL N 156 " --> pdb=" O ARG N 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR N 183 " --> pdb=" O VAL N 156 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU N 158 " --> pdb=" O THR N 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU N 185 " --> pdb=" O LEU N 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY N 160 " --> pdb=" O LEU N 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU N 333 " --> pdb=" O TYR N 236 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN N 378 " --> pdb=" O ILE N 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE N 367 " --> pdb=" O ASN N 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE N 365 " --> pdb=" O PRO N 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR N 382 " --> pdb=" O GLN N 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN N 363 " --> pdb=" O THR N 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER N 368 " --> pdb=" O LYS N 409 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS N 409 " --> pdb=" O SER N 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU N 406 " --> pdb=" O LYS N 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS N 433 " --> pdb=" O HIS N 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS N 351 " --> pdb=" O LYS N 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR N 398 " --> pdb=" O PHE N 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL N 348 " --> pdb=" O PHE N 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS N 390 " --> pdb=" O PHE N 352 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 428 through 429 Processing sheet with id=AE7, first strand: chain 'O' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL O 156 " --> pdb=" O ARG O 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR O 183 " --> pdb=" O VAL O 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU O 158 " --> pdb=" O THR O 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU O 185 " --> pdb=" O LEU O 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY O 160 " --> pdb=" O LEU O 185 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU O 333 " --> pdb=" O TYR O 236 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN O 378 " --> pdb=" O ILE O 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE O 367 " --> pdb=" O ASN O 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE O 365 " --> pdb=" O PRO O 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR O 382 " --> pdb=" O GLN O 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN O 363 " --> pdb=" O THR O 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER O 368 " --> pdb=" O LYS O 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS O 409 " --> pdb=" O SER O 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU O 406 " --> pdb=" O LYS O 467 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS O 433 " --> pdb=" O HIS O 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS O 351 " --> pdb=" O LYS O 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR O 398 " --> pdb=" O PHE O 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL O 348 " --> pdb=" O PHE O 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS O 390 " --> pdb=" O PHE O 352 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 428 through 429 Processing sheet with id=AF1, first strand: chain 'P' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL P 156 " --> pdb=" O ARG P 181 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N THR P 183 " --> pdb=" O VAL P 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU P 158 " --> pdb=" O THR P 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU P 185 " --> pdb=" O LEU P 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY P 160 " --> pdb=" O LEU P 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU P 333 " --> pdb=" O TYR P 236 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN P 378 " --> pdb=" O ILE P 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE P 367 " --> pdb=" O ASN P 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE P 365 " --> pdb=" O PRO P 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR P 382 " --> pdb=" O GLN P 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN P 363 " --> pdb=" O THR P 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER P 368 " --> pdb=" O LYS P 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS P 409 " --> pdb=" O SER P 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU P 406 " --> pdb=" O LYS P 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS P 433 " --> pdb=" O HIS P 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS P 351 " --> pdb=" O LYS P 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR P 398 " --> pdb=" O PHE P 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL P 348 " --> pdb=" O PHE P 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS P 390 " --> pdb=" O PHE P 352 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 428 through 429 Processing sheet with id=AF4, first strand: chain 'Q' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL Q 156 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR Q 183 " --> pdb=" O VAL Q 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU Q 158 " --> pdb=" O THR Q 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU Q 185 " --> pdb=" O LEU Q 158 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N GLY Q 160 " --> pdb=" O LEU Q 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU Q 333 " --> pdb=" O TYR Q 236 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN Q 378 " --> pdb=" O ILE Q 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE Q 367 " --> pdb=" O ASN Q 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE Q 365 " --> pdb=" O PRO Q 380 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR Q 382 " --> pdb=" O GLN Q 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN Q 363 " --> pdb=" O THR Q 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER Q 368 " --> pdb=" O LYS Q 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS Q 409 " --> pdb=" O SER Q 368 " (cutoff:3.500A) removed outlier: 8.804A pdb=" N LEU Q 406 " --> pdb=" O LYS Q 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS Q 433 " --> pdb=" O HIS Q 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS Q 351 " --> pdb=" O LYS Q 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR Q 398 " --> pdb=" O PHE Q 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL Q 348 " --> pdb=" O PHE Q 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS Q 390 " --> pdb=" O PHE Q 352 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 428 through 429 Processing sheet with id=AF7, first strand: chain 'R' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL R 156 " --> pdb=" O ARG R 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR R 183 " --> pdb=" O VAL R 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU R 158 " --> pdb=" O THR R 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU R 185 " --> pdb=" O LEU R 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY R 160 " --> pdb=" O LEU R 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU R 333 " --> pdb=" O TYR R 236 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 375 through 383 removed outlier: 3.919A pdb=" N ASN R 378 " --> pdb=" O ILE R 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE R 367 " --> pdb=" O ASN R 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE R 365 " --> pdb=" O PRO R 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR R 382 " --> pdb=" O GLN R 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN R 363 " --> pdb=" O THR R 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER R 368 " --> pdb=" O LYS R 409 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LYS R 409 " --> pdb=" O SER R 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU R 406 " --> pdb=" O LYS R 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS R 433 " --> pdb=" O HIS R 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS R 351 " --> pdb=" O LYS R 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR R 398 " --> pdb=" O PHE R 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL R 348 " --> pdb=" O PHE R 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS R 390 " --> pdb=" O PHE R 352 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 428 through 429 Processing sheet with id=AG1, first strand: chain 'S' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL S 156 " --> pdb=" O ARG S 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR S 183 " --> pdb=" O VAL S 156 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU S 158 " --> pdb=" O THR S 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU S 185 " --> pdb=" O LEU S 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY S 160 " --> pdb=" O LEU S 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU S 333 " --> pdb=" O TYR S 236 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 375 through 383 removed outlier: 3.919A pdb=" N ASN S 378 " --> pdb=" O ILE S 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE S 367 " --> pdb=" O ASN S 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE S 365 " --> pdb=" O PRO S 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR S 382 " --> pdb=" O GLN S 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN S 363 " --> pdb=" O THR S 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER S 368 " --> pdb=" O LYS S 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS S 409 " --> pdb=" O SER S 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU S 406 " --> pdb=" O LYS S 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS S 433 " --> pdb=" O HIS S 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS S 351 " --> pdb=" O LYS S 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR S 398 " --> pdb=" O PHE S 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL S 348 " --> pdb=" O PHE S 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS S 390 " --> pdb=" O PHE S 352 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 428 through 429 Processing sheet with id=AG4, first strand: chain 'T' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL T 156 " --> pdb=" O ARG T 181 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N THR T 183 " --> pdb=" O VAL T 156 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N LEU T 158 " --> pdb=" O THR T 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU T 185 " --> pdb=" O LEU T 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY T 160 " --> pdb=" O LEU T 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU T 333 " --> pdb=" O TYR T 236 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN T 378 " --> pdb=" O ILE T 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE T 367 " --> pdb=" O ASN T 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE T 365 " --> pdb=" O PRO T 380 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR T 382 " --> pdb=" O GLN T 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN T 363 " --> pdb=" O THR T 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER T 368 " --> pdb=" O LYS T 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS T 409 " --> pdb=" O SER T 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU T 406 " --> pdb=" O LYS T 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS T 433 " --> pdb=" O HIS T 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS T 351 " --> pdb=" O LYS T 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR T 398 " --> pdb=" O PHE T 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL T 348 " --> pdb=" O PHE T 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS T 390 " --> pdb=" O PHE T 352 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 428 through 429 Processing sheet with id=AG7, first strand: chain 'U' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL U 156 " --> pdb=" O ARG U 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR U 183 " --> pdb=" O VAL U 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU U 158 " --> pdb=" O THR U 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU U 185 " --> pdb=" O LEU U 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY U 160 " --> pdb=" O LEU U 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU U 333 " --> pdb=" O TYR U 236 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN U 378 " --> pdb=" O ILE U 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE U 367 " --> pdb=" O ASN U 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE U 365 " --> pdb=" O PRO U 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR U 382 " --> pdb=" O GLN U 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN U 363 " --> pdb=" O THR U 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER U 368 " --> pdb=" O LYS U 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS U 409 " --> pdb=" O SER U 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU U 406 " --> pdb=" O LYS U 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS U 433 " --> pdb=" O HIS U 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS U 351 " --> pdb=" O LYS U 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR U 398 " --> pdb=" O PHE U 344 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL U 348 " --> pdb=" O PHE U 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS U 390 " --> pdb=" O PHE U 352 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 428 through 429 Processing sheet with id=AH1, first strand: chain 'a' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL a 156 " --> pdb=" O ARG a 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR a 183 " --> pdb=" O VAL a 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU a 158 " --> pdb=" O THR a 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU a 185 " --> pdb=" O LEU a 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY a 160 " --> pdb=" O LEU a 185 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU a 333 " --> pdb=" O TYR a 236 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'a' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN a 378 " --> pdb=" O ILE a 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE a 367 " --> pdb=" O ASN a 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE a 365 " --> pdb=" O PRO a 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR a 382 " --> pdb=" O GLN a 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN a 363 " --> pdb=" O THR a 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER a 368 " --> pdb=" O LYS a 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS a 409 " --> pdb=" O SER a 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU a 406 " --> pdb=" O LYS a 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS a 433 " --> pdb=" O HIS a 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS a 351 " --> pdb=" O LYS a 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR a 398 " --> pdb=" O PHE a 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL a 348 " --> pdb=" O PHE a 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS a 390 " --> pdb=" O PHE a 352 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'a' and resid 428 through 429 Processing sheet with id=AH4, first strand: chain 'b' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL b 156 " --> pdb=" O ARG b 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR b 183 " --> pdb=" O VAL b 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU b 158 " --> pdb=" O THR b 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU b 185 " --> pdb=" O LEU b 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY b 160 " --> pdb=" O LEU b 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU b 333 " --> pdb=" O TYR b 236 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'b' and resid 375 through 383 removed outlier: 3.921A pdb=" N ASN b 378 " --> pdb=" O ILE b 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE b 367 " --> pdb=" O ASN b 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE b 365 " --> pdb=" O PRO b 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR b 382 " --> pdb=" O GLN b 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN b 363 " --> pdb=" O THR b 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER b 368 " --> pdb=" O LYS b 409 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LYS b 409 " --> pdb=" O SER b 368 " (cutoff:3.500A) removed outlier: 8.804A pdb=" N LEU b 406 " --> pdb=" O LYS b 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS b 433 " --> pdb=" O HIS b 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS b 351 " --> pdb=" O LYS b 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR b 398 " --> pdb=" O PHE b 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL b 348 " --> pdb=" O PHE b 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS b 390 " --> pdb=" O PHE b 352 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'b' and resid 428 through 429 Processing sheet with id=AH7, first strand: chain 'c' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL c 156 " --> pdb=" O ARG c 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR c 183 " --> pdb=" O VAL c 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU c 158 " --> pdb=" O THR c 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU c 185 " --> pdb=" O LEU c 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY c 160 " --> pdb=" O LEU c 185 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N LEU c 333 " --> pdb=" O TYR c 236 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'c' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN c 378 " --> pdb=" O ILE c 367 " (cutoff:3.500A) removed outlier: 5.939A pdb=" N ILE c 367 " --> pdb=" O ASN c 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE c 365 " --> pdb=" O PRO c 380 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR c 382 " --> pdb=" O GLN c 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN c 363 " --> pdb=" O THR c 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER c 368 " --> pdb=" O LYS c 409 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS c 409 " --> pdb=" O SER c 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU c 406 " --> pdb=" O LYS c 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS c 433 " --> pdb=" O HIS c 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS c 351 " --> pdb=" O LYS c 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR c 398 " --> pdb=" O PHE c 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL c 348 " --> pdb=" O PHE c 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS c 390 " --> pdb=" O PHE c 352 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'c' and resid 428 through 429 Processing sheet with id=AI1, first strand: chain 'd' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL d 156 " --> pdb=" O ARG d 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR d 183 " --> pdb=" O VAL d 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU d 158 " --> pdb=" O THR d 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU d 185 " --> pdb=" O LEU d 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY d 160 " --> pdb=" O LEU d 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU d 333 " --> pdb=" O TYR d 236 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'd' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN d 378 " --> pdb=" O ILE d 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE d 367 " --> pdb=" O ASN d 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE d 365 " --> pdb=" O PRO d 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR d 382 " --> pdb=" O GLN d 363 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLN d 363 " --> pdb=" O THR d 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER d 368 " --> pdb=" O LYS d 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS d 409 " --> pdb=" O SER d 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU d 406 " --> pdb=" O LYS d 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS d 433 " --> pdb=" O HIS d 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS d 351 " --> pdb=" O LYS d 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR d 398 " --> pdb=" O PHE d 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL d 348 " --> pdb=" O PHE d 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS d 390 " --> pdb=" O PHE d 352 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'd' and resid 428 through 429 Processing sheet with id=AI4, first strand: chain 'e' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL e 156 " --> pdb=" O ARG e 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR e 183 " --> pdb=" O VAL e 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU e 158 " --> pdb=" O THR e 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU e 185 " --> pdb=" O LEU e 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY e 160 " --> pdb=" O LEU e 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU e 333 " --> pdb=" O TYR e 236 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'e' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN e 378 " --> pdb=" O ILE e 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE e 367 " --> pdb=" O ASN e 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE e 365 " --> pdb=" O PRO e 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR e 382 " --> pdb=" O GLN e 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN e 363 " --> pdb=" O THR e 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER e 368 " --> pdb=" O LYS e 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS e 409 " --> pdb=" O SER e 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU e 406 " --> pdb=" O LYS e 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS e 433 " --> pdb=" O HIS e 351 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS e 351 " --> pdb=" O LYS e 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR e 398 " --> pdb=" O PHE e 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL e 348 " --> pdb=" O PHE e 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS e 390 " --> pdb=" O PHE e 352 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'e' and resid 428 through 429 Processing sheet with id=AI7, first strand: chain 'f' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL f 156 " --> pdb=" O ARG f 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR f 183 " --> pdb=" O VAL f 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU f 158 " --> pdb=" O THR f 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU f 185 " --> pdb=" O LEU f 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY f 160 " --> pdb=" O LEU f 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU f 333 " --> pdb=" O TYR f 236 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'f' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN f 378 " --> pdb=" O ILE f 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE f 367 " --> pdb=" O ASN f 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE f 365 " --> pdb=" O PRO f 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR f 382 " --> pdb=" O GLN f 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN f 363 " --> pdb=" O THR f 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER f 368 " --> pdb=" O LYS f 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS f 409 " --> pdb=" O SER f 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU f 406 " --> pdb=" O LYS f 467 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N LYS f 433 " --> pdb=" O HIS f 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS f 351 " --> pdb=" O LYS f 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR f 398 " --> pdb=" O PHE f 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL f 348 " --> pdb=" O PHE f 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS f 390 " --> pdb=" O PHE f 352 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'f' and resid 428 through 429 Processing sheet with id=AJ1, first strand: chain 'g' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL g 156 " --> pdb=" O ARG g 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR g 183 " --> pdb=" O VAL g 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU g 158 " --> pdb=" O THR g 183 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N LEU g 185 " --> pdb=" O LEU g 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY g 160 " --> pdb=" O LEU g 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU g 333 " --> pdb=" O TYR g 236 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'g' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN g 378 " --> pdb=" O ILE g 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE g 367 " --> pdb=" O ASN g 378 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N PHE g 365 " --> pdb=" O PRO g 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR g 382 " --> pdb=" O GLN g 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN g 363 " --> pdb=" O THR g 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER g 368 " --> pdb=" O LYS g 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS g 409 " --> pdb=" O SER g 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU g 406 " --> pdb=" O LYS g 467 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS g 433 " --> pdb=" O HIS g 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS g 351 " --> pdb=" O LYS g 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR g 398 " --> pdb=" O PHE g 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL g 348 " --> pdb=" O PHE g 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS g 390 " --> pdb=" O PHE g 352 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'g' and resid 428 through 429 Processing sheet with id=AJ4, first strand: chain 'h' and resid 44 through 46 removed outlier: 6.178A pdb=" N VAL h 156 " --> pdb=" O ARG h 181 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N THR h 183 " --> pdb=" O VAL h 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU h 158 " --> pdb=" O THR h 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU h 185 " --> pdb=" O LEU h 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY h 160 " --> pdb=" O LEU h 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU h 333 " --> pdb=" O TYR h 236 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'h' and resid 375 through 383 removed outlier: 3.920A pdb=" N ASN h 378 " --> pdb=" O ILE h 367 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE h 367 " --> pdb=" O ASN h 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE h 365 " --> pdb=" O PRO h 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR h 382 " --> pdb=" O GLN h 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN h 363 " --> pdb=" O THR h 382 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER h 368 " --> pdb=" O LYS h 409 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LYS h 409 " --> pdb=" O SER h 368 " (cutoff:3.500A) removed outlier: 8.803A pdb=" N LEU h 406 " --> pdb=" O LYS h 467 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS h 433 " --> pdb=" O HIS h 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS h 351 " --> pdb=" O LYS h 433 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N THR h 398 " --> pdb=" O PHE h 344 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL h 348 " --> pdb=" O PHE h 394 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS h 390 " --> pdb=" O PHE h 352 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'h' and resid 428 through 429 Processing sheet with id=AJ7, first strand: chain 'i' and resid 44 through 46 removed outlier: 6.179A pdb=" N VAL i 156 " --> pdb=" O ARG i 181 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N THR i 183 " --> pdb=" O VAL i 156 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU i 158 " --> pdb=" O THR i 183 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LEU i 185 " --> pdb=" O LEU i 158 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLY i 160 " --> pdb=" O LEU i 185 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU i 333 " --> pdb=" O TYR i 236 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'i' and resid 375 through 383 removed outlier: 3.919A pdb=" N ASN i 378 " --> pdb=" O ILE i 367 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE i 367 " --> pdb=" O ASN i 378 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N PHE i 365 " --> pdb=" O PRO i 380 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N THR i 382 " --> pdb=" O GLN i 363 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N GLN i 363 " --> pdb=" O THR i 382 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER i 368 " --> pdb=" O LYS i 409 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LYS i 409 " --> pdb=" O SER i 368 " (cutoff:3.500A) removed outlier: 8.802A pdb=" N LEU i 406 " --> pdb=" O LYS i 467 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS i 433 " --> pdb=" O HIS i 351 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N HIS i 351 " --> pdb=" O LYS i 433 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR i 398 " --> pdb=" O PHE i 344 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N VAL i 348 " --> pdb=" O PHE i 394 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LYS i 390 " --> pdb=" O PHE i 352 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'i' and resid 428 through 429 2700 hydrogen bonds defined for protein. 7470 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 49.23 Time building geometry restraints manager: 28.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 31679 1.35 - 1.47: 25598 1.47 - 1.59: 44003 1.59 - 1.70: 0 1.70 - 1.82: 780 Bond restraints: 102060 Sorted by residual: bond pdb=" C GLY M 189 " pdb=" N PRO M 190 " ideal model delta sigma weight residual 1.334 1.388 -0.054 2.34e-02 1.83e+03 5.34e+00 bond pdb=" C GLY L 189 " pdb=" N PRO L 190 " ideal model delta sigma weight residual 1.334 1.388 -0.054 2.34e-02 1.83e+03 5.28e+00 bond pdb=" C GLY D 189 " pdb=" N PRO D 190 " ideal model delta sigma weight residual 1.334 1.388 -0.054 2.34e-02 1.83e+03 5.27e+00 bond pdb=" C GLY J 189 " pdb=" N PRO J 190 " ideal model delta sigma weight residual 1.334 1.387 -0.054 2.34e-02 1.83e+03 5.23e+00 bond pdb=" C GLY E 189 " pdb=" N PRO E 190 " ideal model delta sigma weight residual 1.334 1.387 -0.053 2.34e-02 1.83e+03 5.22e+00 ... (remaining 102055 not shown) Histogram of bond angle deviations from ideal: 99.60 - 106.50: 3300 106.50 - 113.41: 54472 113.41 - 120.31: 36764 120.31 - 127.21: 42252 127.21 - 134.11: 1422 Bond angle restraints: 138210 Sorted by residual: angle pdb=" CA TRP O 424 " pdb=" CB TRP O 424 " pdb=" CG TRP O 424 " ideal model delta sigma weight residual 113.60 123.55 -9.95 1.90e+00 2.77e-01 2.74e+01 angle pdb=" CA TRP J 424 " pdb=" CB TRP J 424 " pdb=" CG TRP J 424 " ideal model delta sigma weight residual 113.60 123.55 -9.95 1.90e+00 2.77e-01 2.74e+01 angle pdb=" CA TRP L 424 " pdb=" CB TRP L 424 " pdb=" CG TRP L 424 " ideal model delta sigma weight residual 113.60 123.53 -9.93 1.90e+00 2.77e-01 2.73e+01 angle pdb=" CA TRP g 424 " pdb=" CB TRP g 424 " pdb=" CG TRP g 424 " ideal model delta sigma weight residual 113.60 123.53 -9.93 1.90e+00 2.77e-01 2.73e+01 angle pdb=" CA TRP d 424 " pdb=" CB TRP d 424 " pdb=" CG TRP d 424 " ideal model delta sigma weight residual 113.60 123.52 -9.92 1.90e+00 2.77e-01 2.73e+01 ... (remaining 138205 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.15: 57812 15.15 - 30.30: 2398 30.30 - 45.45: 630 45.45 - 60.60: 30 60.60 - 75.75: 60 Dihedral angle restraints: 60930 sinusoidal: 24570 harmonic: 36360 Sorted by residual: dihedral pdb=" CA TRP B 424 " pdb=" C TRP B 424 " pdb=" N SER B 425 " pdb=" CA SER B 425 " ideal model delta harmonic sigma weight residual -180.00 -155.16 -24.84 0 5.00e+00 4.00e-02 2.47e+01 dihedral pdb=" CA TRP H 424 " pdb=" C TRP H 424 " pdb=" N SER H 425 " pdb=" CA SER H 425 " ideal model delta harmonic sigma weight residual -180.00 -155.17 -24.83 0 5.00e+00 4.00e-02 2.47e+01 dihedral pdb=" CA TRP b 424 " pdb=" C TRP b 424 " pdb=" N SER b 425 " pdb=" CA SER b 425 " ideal model delta harmonic sigma weight residual -180.00 -155.19 -24.81 0 5.00e+00 4.00e-02 2.46e+01 ... (remaining 60927 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 10044 0.042 - 0.084: 3072 0.084 - 0.126: 1372 0.126 - 0.167: 182 0.167 - 0.209: 120 Chirality restraints: 14790 Sorted by residual: chirality pdb=" CB ILE f 226 " pdb=" CA ILE f 226 " pdb=" CG1 ILE f 226 " pdb=" CG2 ILE f 226 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CB ILE I 226 " pdb=" CA ILE I 226 " pdb=" CG1 ILE I 226 " pdb=" CG2 ILE I 226 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.09e+00 chirality pdb=" CB ILE N 226 " pdb=" CA ILE N 226 " pdb=" CG1 ILE N 226 " pdb=" CG2 ILE N 226 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.09e+00 ... (remaining 14787 not shown) Planarity restraints: 17670 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET b 339 " 0.048 5.00e-02 4.00e+02 7.23e-02 8.37e+00 pdb=" N PRO b 340 " -0.125 5.00e-02 4.00e+02 pdb=" CA PRO b 340 " 0.036 5.00e-02 4.00e+02 pdb=" CD PRO b 340 " 0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET L 339 " -0.048 5.00e-02 4.00e+02 7.23e-02 8.35e+00 pdb=" N PRO L 340 " 0.125 5.00e-02 4.00e+02 pdb=" CA PRO L 340 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO L 340 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET C 339 " -0.048 5.00e-02 4.00e+02 7.23e-02 8.35e+00 pdb=" N PRO C 340 " 0.125 5.00e-02 4.00e+02 pdb=" CA PRO C 340 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO C 340 " -0.041 5.00e-02 4.00e+02 ... (remaining 17667 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.84: 29927 2.84 - 3.35: 78937 3.35 - 3.87: 154604 3.87 - 4.38: 158931 4.38 - 4.90: 295371 Nonbonded interactions: 717770 Sorted by model distance: nonbonded pdb=" O ARG d 47 " pdb=" OH TYR d 103 " model vdw 2.321 2.440 nonbonded pdb=" O ARG P 47 " pdb=" OH TYR P 103 " model vdw 2.321 2.440 nonbonded pdb=" O ARG E 47 " pdb=" OH TYR E 103 " model vdw 2.322 2.440 nonbonded pdb=" O ARG R 47 " pdb=" OH TYR R 103 " model vdw 2.322 2.440 nonbonded pdb=" O ARG Q 47 " pdb=" OH TYR Q 103 " model vdw 2.322 2.440 ... (remaining 717765 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' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 4.590 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 15.860 Check model and map are aligned: 1.080 Set scattering table: 0.700 Process input model: 197.070 Find NCS groups from input model: 5.010 Set up NCS constraints: 0.770 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:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 228.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 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 : 0.004 0.060 102060 Z= 0.280 Angle : 0.783 9.952 138210 Z= 0.448 Chirality : 0.050 0.209 14790 Planarity : 0.008 0.072 17670 Dihedral : 9.331 75.748 37140 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 2.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.28 % Favored : 91.72 % Rotamer: Outliers : 0.27 % Allowed : 1.10 % Favored : 98.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.11 (0.06), residues: 12390 helix: -3.41 (0.07), residues: 2100 sheet: -1.29 (0.09), residues: 3030 loop : -3.31 (0.06), residues: 7260 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2339 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 2309 time to evaluate : 8.741 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 outliers start: 30 outliers final: 0 residues processed: 2309 average time/residue: 0.8845 time to fit residues: 3482.2058 Evaluate side-chains 915 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 915 time to evaluate : 8.615 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.3939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1038 optimal weight: 20.0000 chunk 932 optimal weight: 20.0000 chunk 517 optimal weight: 8.9990 chunk 318 optimal weight: 9.9990 chunk 628 optimal weight: 8.9990 chunk 498 optimal weight: 0.9990 chunk 964 optimal weight: 7.9990 chunk 373 optimal weight: 5.9990 chunk 586 optimal weight: 5.9990 chunk 717 optimal weight: 0.2980 chunk 1116 optimal weight: 10.0000 overall best weight: 4.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 276 HIS A 314 ASN A 351 HIS B 176 ASN B 265 GLN B 271 HIS B 276 HIS B 314 ASN B 351 HIS ** C 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 276 HIS C 314 ASN C 351 HIS D 157 HIS D 176 ASN D 276 HIS D 314 ASN D 351 HIS E 176 ASN E 271 HIS E 276 HIS E 314 ASN E 351 HIS F 176 ASN F 271 HIS F 276 HIS F 351 HIS G 176 ASN G 271 HIS G 276 HIS G 351 HIS H 176 ASN H 213 HIS H 271 HIS H 276 HIS H 338 GLN H 351 HIS I 83 HIS I 176 ASN I 227 GLN I 265 GLN I 271 HIS I 276 HIS I 314 ASN I 351 HIS I 457 GLN J 176 ASN J 271 HIS J 276 HIS J 314 ASN J 351 HIS K 83 HIS ** K 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 176 ASN K 213 HIS K 271 HIS K 276 HIS K 351 HIS L 150 ASN L 157 HIS L 176 ASN L 276 HIS L 314 ASN L 351 HIS M 157 HIS M 176 ASN M 271 HIS M 276 HIS M 314 ASN M 351 HIS ** N 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 176 ASN N 276 HIS N 314 ASN N 351 HIS N 457 GLN ** O 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 176 ASN O 238 ASN O 271 HIS O 276 HIS O 351 HIS P 150 ASN P 176 ASN P 271 HIS P 276 HIS P 314 ASN P 351 HIS Q 157 HIS Q 176 ASN Q 271 HIS Q 276 HIS Q 314 ASN Q 345 HIS Q 351 HIS R 150 ASN R 166 HIS R 176 ASN R 276 HIS R 351 HIS S 83 HIS S 176 ASN S 276 HIS S 314 ASN S 351 HIS T 110 ASN T 150 ASN ** T 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 176 ASN T 238 ASN T 271 HIS T 276 HIS T 314 ASN T 351 HIS U 176 ASN U 276 HIS U 351 HIS a 157 HIS a 176 ASN a 276 HIS a 314 ASN a 351 HIS a 469 HIS b 150 ASN b 176 ASN b 271 HIS b 276 HIS b 314 ASN b 351 HIS c 157 HIS c 176 ASN c 276 HIS c 314 ASN c 351 HIS ** c 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 176 ASN d 271 HIS d 276 HIS d 314 ASN d 351 HIS ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 176 ASN e 271 HIS e 276 HIS e 351 HIS f 83 HIS f 176 ASN f 213 HIS f 271 HIS f 276 HIS f 351 HIS ** g 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 176 ASN g 276 HIS g 314 ASN g 351 HIS h 176 ASN h 238 ASN h 276 HIS h 314 ASN h 351 HIS i 176 ASN i 271 HIS i 276 HIS i 351 HIS Total number of N/Q/H flips: 157 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8082 moved from start: 0.3013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 102060 Z= 0.251 Angle : 0.672 10.111 138210 Z= 0.349 Chirality : 0.045 0.210 14790 Planarity : 0.006 0.059 17670 Dihedral : 5.481 31.309 13530 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.94 % Favored : 92.06 % Rotamer: Outliers : 2.42 % Allowed : 7.93 % Favored : 89.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.54 (0.07), residues: 12390 helix: -2.09 (0.09), residues: 2340 sheet: -1.05 (0.09), residues: 3090 loop : -3.20 (0.06), residues: 6960 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1332 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1067 time to evaluate : 8.663 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 outliers start: 265 outliers final: 136 residues processed: 1272 average time/residue: 0.9012 time to fit residues: 2020.3996 Evaluate side-chains 866 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 730 time to evaluate : 8.664 Switching outliers to nearest non-outliers outliers start: 136 outliers final: 0 residues processed: 136 average time/residue: 0.7429 time to fit residues: 200.6584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 620 optimal weight: 5.9990 chunk 346 optimal weight: 9.9990 chunk 929 optimal weight: 20.0000 chunk 760 optimal weight: 9.9990 chunk 308 optimal weight: 0.4980 chunk 1118 optimal weight: 0.0770 chunk 1208 optimal weight: 9.9990 chunk 996 optimal weight: 20.0000 chunk 1109 optimal weight: 7.9990 chunk 381 optimal weight: 9.9990 chunk 897 optimal weight: 1.9990 overall best weight: 3.3144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 166 HIS ** C 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 176 ASN D 157 HIS D 166 HIS D 345 HIS ** F 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 314 ASN F 345 HIS G 314 ASN G 345 HIS ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 314 ASN ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 265 GLN ** K 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 314 ASN L 166 HIS M 345 HIS ** N 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 227 GLN O 314 ASN P 150 ASN P 166 HIS P 345 HIS R 150 ASN R 314 ASN S 166 HIS S 238 ASN T 157 HIS T 345 HIS U 166 HIS a 157 HIS ** b 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 166 HIS c 166 HIS c 271 HIS c 457 GLN d 314 ASN ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 314 ASN ** g 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 271 HIS ** h 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 271 HIS Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.3582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 102060 Z= 0.204 Angle : 0.602 10.329 138210 Z= 0.310 Chirality : 0.044 0.202 14790 Planarity : 0.005 0.069 17670 Dihedral : 5.094 30.767 13530 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.30 % Favored : 92.70 % Rotamer: Outliers : 1.41 % Allowed : 9.98 % Favored : 88.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.06 (0.07), residues: 12390 helix: -1.40 (0.10), residues: 2370 sheet: -0.77 (0.10), residues: 3090 loop : -2.99 (0.06), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1014 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 860 time to evaluate : 8.638 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 outliers start: 154 outliers final: 68 residues processed: 982 average time/residue: 0.8427 time to fit residues: 1457.3452 Evaluate side-chains 762 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 694 time to evaluate : 8.820 Switching outliers to nearest non-outliers outliers start: 68 outliers final: 0 residues processed: 68 average time/residue: 0.6875 time to fit residues: 100.8851 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1105 optimal weight: 20.0000 chunk 841 optimal weight: 0.3980 chunk 580 optimal weight: 2.9990 chunk 123 optimal weight: 9.9990 chunk 534 optimal weight: 4.9990 chunk 751 optimal weight: 20.0000 chunk 1123 optimal weight: 0.0370 chunk 1188 optimal weight: 30.0000 chunk 586 optimal weight: 5.9990 chunk 1064 optimal weight: 0.8980 chunk 320 optimal weight: 6.9990 overall best weight: 1.8662 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 314 ASN ** C 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 176 ASN D 238 ASN E 157 HIS E 176 ASN F 157 HIS G 176 ASN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 176 ASN I 265 GLN J 314 ASN ** K 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 176 ASN K 345 HIS N 121 GLN ** N 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 265 GLN O 345 HIS P 176 ASN ** Q 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 150 ASN R 176 ASN R 265 GLN R 271 HIS S 176 ASN T 110 ASN T 150 ASN T 176 ASN U 176 ASN U 345 HIS b 150 ASN b 157 HIS b 176 ASN b 345 HIS c 176 ASN ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 176 ASN f 314 ASN f 345 HIS g 157 HIS g 176 ASN h 157 HIS ** i 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8062 moved from start: 0.3864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.055 102060 Z= 0.158 Angle : 0.559 9.083 138210 Z= 0.284 Chirality : 0.043 0.218 14790 Planarity : 0.004 0.043 17670 Dihedral : 4.668 28.866 13530 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Rotamer: Outliers : 1.06 % Allowed : 10.84 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.07), residues: 12390 helix: -0.86 (0.11), residues: 2340 sheet: -0.62 (0.10), residues: 3120 loop : -2.80 (0.06), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 970 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 854 time to evaluate : 8.702 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 outliers start: 116 outliers final: 51 residues processed: 941 average time/residue: 0.8495 time to fit residues: 1401.0541 Evaluate side-chains 768 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 717 time to evaluate : 8.636 Switching outliers to nearest non-outliers outliers start: 51 outliers final: 0 residues processed: 51 average time/residue: 0.7431 time to fit residues: 81.1538 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 990 optimal weight: 9.9990 chunk 674 optimal weight: 10.0000 chunk 17 optimal weight: 10.0000 chunk 885 optimal weight: 20.0000 chunk 490 optimal weight: 8.9990 chunk 1014 optimal weight: 10.0000 chunk 821 optimal weight: 4.9990 chunk 1 optimal weight: 10.0000 chunk 607 optimal weight: 20.0000 chunk 1067 optimal weight: 30.0000 chunk 300 optimal weight: 20.0000 overall best weight: 8.7994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 176 ASN A 345 HIS ** B 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 166 HIS B 345 HIS C 157 HIS C 271 HIS C 314 ASN C 345 HIS D 157 HIS ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 176 ASN D 238 ASN D 314 ASN E 176 ASN E 345 HIS F 314 ASN ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 314 ASN ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 176 ASN ** J 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 HIS J 345 HIS ** K 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 166 HIS K 176 ASN ** L 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 271 HIS M 314 ASN N 345 HIS ** O 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 314 ASN ** P 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 166 HIS P 176 ASN ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 238 ASN R 74 HIS R 150 ASN R 157 HIS R 166 HIS ** R 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 265 GLN R 345 HIS S 157 HIS ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 314 ASN S 345 HIS T 74 HIS T 176 ASN T 314 ASN U 157 HIS U 176 ASN a 157 HIS a 345 HIS b 166 HIS b 176 ASN c 166 HIS c 176 ASN c 271 HIS c 314 ASN c 345 HIS ** d 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS ** e 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 345 HIS f 74 HIS ** f 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 314 ASN ** g 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 314 ASN g 345 HIS h 345 HIS i 74 HIS i 157 HIS i 345 HIS Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.4350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 102060 Z= 0.410 Angle : 0.715 11.791 138210 Z= 0.370 Chirality : 0.047 0.209 14790 Planarity : 0.005 0.046 17670 Dihedral : 5.538 29.687 13530 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 10.78 Ramachandran Plot: Outliers : 0.01 % Allowed : 11.58 % Favored : 88.41 % Rotamer: Outliers : 1.45 % Allowed : 11.91 % Favored : 86.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.95 (0.07), residues: 12390 helix: -1.43 (0.11), residues: 2370 sheet: -0.78 (0.10), residues: 3090 loop : -2.84 (0.06), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 891 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 732 time to evaluate : 8.831 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 outliers start: 159 outliers final: 81 residues processed: 849 average time/residue: 0.8410 time to fit residues: 1258.3452 Evaluate side-chains 705 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 624 time to evaluate : 8.541 Switching outliers to nearest non-outliers outliers start: 81 outliers final: 0 residues processed: 81 average time/residue: 0.7353 time to fit residues: 121.4840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 400 optimal weight: 9.9990 chunk 1070 optimal weight: 5.9990 chunk 235 optimal weight: 20.0000 chunk 698 optimal weight: 0.9990 chunk 293 optimal weight: 10.0000 chunk 1190 optimal weight: 7.9990 chunk 987 optimal weight: 0.0070 chunk 551 optimal weight: 7.9990 chunk 98 optimal weight: 0.9980 chunk 393 optimal weight: 20.0000 chunk 624 optimal weight: 9.9990 overall best weight: 3.2004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 176 ASN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 157 HIS I 166 HIS ** J 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 157 HIS L 176 ASN N 176 ASN O 157 HIS P 157 HIS P 166 HIS P 176 ASN Q 265 GLN R 150 ASN R 166 HIS R 176 ASN R 265 GLN S 176 ASN S 238 ASN a 166 HIS b 166 HIS c 271 HIS d 157 HIS d 166 HIS ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 176 ASN f 157 HIS g 166 HIS g 176 ASN h 176 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.4406 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 102060 Z= 0.199 Angle : 0.592 9.729 138210 Z= 0.301 Chirality : 0.044 0.204 14790 Planarity : 0.004 0.060 17670 Dihedral : 4.964 29.502 13530 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 0.77 % Allowed : 13.01 % Favored : 86.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.61 (0.07), residues: 12390 helix: -0.95 (0.11), residues: 2370 sheet: -0.68 (0.10), residues: 3090 loop : -2.63 (0.07), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 810 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 726 time to evaluate : 10.225 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 outliers start: 84 outliers final: 38 residues processed: 800 average time/residue: 0.8567 time to fit residues: 1208.0103 Evaluate side-chains 688 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 650 time to evaluate : 8.709 Switching outliers to nearest non-outliers outliers start: 38 outliers final: 0 residues processed: 38 average time/residue: 0.7563 time to fit residues: 65.2473 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1147 optimal weight: 8.9990 chunk 134 optimal weight: 10.0000 chunk 678 optimal weight: 9.9990 chunk 869 optimal weight: 9.9990 chunk 673 optimal weight: 10.0000 chunk 1001 optimal weight: 20.0000 chunk 664 optimal weight: 9.9990 chunk 1185 optimal weight: 6.9990 chunk 741 optimal weight: 0.2980 chunk 722 optimal weight: 0.8980 chunk 547 optimal weight: 3.9990 overall best weight: 4.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 166 HIS I 166 HIS I 314 ASN J 83 HIS N 176 ASN P 176 ASN R 150 ASN a 166 HIS b 176 ASN ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 110 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8151 moved from start: 0.4525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 102060 Z= 0.227 Angle : 0.599 10.038 138210 Z= 0.304 Chirality : 0.044 0.232 14790 Planarity : 0.004 0.055 17670 Dihedral : 4.869 26.104 13530 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.85 % Favored : 91.15 % Rotamer: Outliers : 0.78 % Allowed : 13.40 % Favored : 85.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.50 (0.07), residues: 12390 helix: -0.86 (0.11), residues: 2370 sheet: -0.64 (0.10), residues: 3090 loop : -2.54 (0.07), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 794 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 709 time to evaluate : 9.041 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 outliers start: 85 outliers final: 32 residues processed: 781 average time/residue: 0.8492 time to fit residues: 1168.9543 Evaluate side-chains 678 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 646 time to evaluate : 8.660 Switching outliers to nearest non-outliers outliers start: 32 outliers final: 0 residues processed: 32 average time/residue: 0.7121 time to fit residues: 54.5441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 733 optimal weight: 20.0000 chunk 473 optimal weight: 10.0000 chunk 708 optimal weight: 10.0000 chunk 357 optimal weight: 5.9990 chunk 232 optimal weight: 5.9990 chunk 229 optimal weight: 7.9990 chunk 753 optimal weight: 9.9990 chunk 807 optimal weight: 5.9990 chunk 586 optimal weight: 20.0000 chunk 110 optimal weight: 1.9990 chunk 931 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS D 157 HIS ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 157 HIS I 166 HIS M 157 HIS Q 157 HIS R 150 ASN T 238 ASN a 166 HIS d 74 HIS ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 176 ASN i 157 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8166 moved from start: 0.4659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 102060 Z= 0.261 Angle : 0.622 12.148 138210 Z= 0.316 Chirality : 0.045 0.220 14790 Planarity : 0.004 0.053 17670 Dihedral : 4.995 30.641 13530 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.72 % Favored : 91.28 % Rotamer: Outliers : 0.63 % Allowed : 13.95 % Favored : 85.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.50 (0.07), residues: 12390 helix: -0.90 (0.11), residues: 2370 sheet: -0.69 (0.10), residues: 3090 loop : -2.50 (0.07), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 765 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 696 time to evaluate : 8.736 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 outliers start: 69 outliers final: 35 residues processed: 751 average time/residue: 0.8586 time to fit residues: 1138.5683 Evaluate side-chains 672 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 637 time to evaluate : 8.608 Switching outliers to nearest non-outliers outliers start: 35 outliers final: 0 residues processed: 35 average time/residue: 0.7583 time to fit residues: 60.4641 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1078 optimal weight: 20.0000 chunk 1135 optimal weight: 20.0000 chunk 1036 optimal weight: 5.9990 chunk 1104 optimal weight: 6.9990 chunk 664 optimal weight: 0.0470 chunk 481 optimal weight: 8.9990 chunk 867 optimal weight: 4.9990 chunk 339 optimal weight: 6.9990 chunk 998 optimal weight: 6.9990 chunk 1044 optimal weight: 6.9990 chunk 1100 optimal weight: 8.9990 overall best weight: 5.0086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 166 HIS ** Q 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 150 ASN R 176 ASN S 157 HIS S 238 ASN S 271 HIS T 157 HIS a 166 HIS ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.4732 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 102060 Z= 0.254 Angle : 0.620 11.776 138210 Z= 0.314 Chirality : 0.045 0.230 14790 Planarity : 0.004 0.052 17670 Dihedral : 4.966 26.953 13530 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 9.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.02 % Favored : 90.98 % Rotamer: Outliers : 0.40 % Allowed : 14.25 % Favored : 85.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.07), residues: 12390 helix: -0.87 (0.11), residues: 2370 sheet: -0.67 (0.10), residues: 3090 loop : -2.44 (0.07), residues: 6930 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 721 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 677 time to evaluate : 8.806 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 outliers start: 44 outliers final: 24 residues processed: 705 average time/residue: 0.8587 time to fit residues: 1072.9685 Evaluate side-chains 651 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 627 time to evaluate : 8.650 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 0 residues processed: 24 average time/residue: 0.7749 time to fit residues: 45.4587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 725 optimal weight: 1.9990 chunk 1168 optimal weight: 1.9990 chunk 713 optimal weight: 30.0000 chunk 554 optimal weight: 20.0000 chunk 812 optimal weight: 3.9990 chunk 1225 optimal weight: 8.9990 chunk 1127 optimal weight: 6.9990 chunk 975 optimal weight: 6.9990 chunk 101 optimal weight: 1.9990 chunk 753 optimal weight: 0.6980 chunk 598 optimal weight: 10.0000 overall best weight: 2.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 176 ASN ** B 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 176 ASN C 176 ASN D 176 ASN F 176 ASN ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 166 HIS H 176 ASN H 314 ASN I 166 HIS I 176 ASN J 176 ASN O 176 ASN P 176 ASN ** P 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 150 ASN S 157 HIS S 176 ASN T 176 ASN a 166 HIS a 176 ASN a 238 ASN c 176 ASN d 176 ASN e 176 ASN f 166 HIS f 213 HIS g 176 ASN g 314 ASN h 157 HIS h 176 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8120 moved from start: 0.4774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 102060 Z= 0.170 Angle : 0.585 11.944 138210 Z= 0.293 Chirality : 0.043 0.236 14790 Planarity : 0.004 0.061 17670 Dihedral : 4.643 28.547 13530 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.66 % Favored : 93.34 % Rotamer: Outliers : 0.17 % Allowed : 14.56 % Favored : 85.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.18 (0.07), residues: 12390 helix: -0.54 (0.11), residues: 2370 sheet: -0.46 (0.10), residues: 3060 loop : -2.33 (0.07), residues: 6960 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24780 Ramachandran restraints generated. 12390 Oldfield, 0 Emsley, 12390 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 748 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 729 time to evaluate : 8.626 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 outliers start: 19 outliers final: 10 residues processed: 743 average time/residue: 0.8401 time to fit residues: 1110.9318 Evaluate side-chains 673 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 663 time to evaluate : 8.630 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 0 residues processed: 10 average time/residue: 0.7117 time to fit residues: 24.9423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 775 optimal weight: 7.9990 chunk 1039 optimal weight: 9.9990 chunk 298 optimal weight: 0.8980 chunk 899 optimal weight: 20.0000 chunk 144 optimal weight: 0.2980 chunk 271 optimal weight: 9.9990 chunk 977 optimal weight: 20.0000 chunk 409 optimal weight: 0.5980 chunk 1003 optimal weight: 0.0970 chunk 123 optimal weight: 9.9990 chunk 180 optimal weight: 6.9990 overall best weight: 1.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_failure.pdb'. Return code: -15 Dumping stderr: