Starting phenix.real_space_refine on Thu Feb 22 11:08:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/02_2024/6u7m_20673.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/02_2024/6u7m_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_20673/02_2024/6u7m_20673.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/02_2024/6u7m_20673.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/02_2024/6u7m_20673.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6u7m_20673/02_2024/6u7m_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-dev-5238/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: 36.89, 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: 25.04 Conformation dependent library (CDL) restraints added in 13.1 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: 7.60 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: 48.39 Time building geometry restraints manager: 28.14 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: 4.800 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 15.650 Check model and map are aligned: 1.110 Set scattering table: 0.650 Process input model: 196.840 Find NCS groups from input model: 5.080 Set up NCS constraints: 0.790 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: 227.860 ------------------------------------------------------------------------------- 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.005 TRP h 412 HIS 0.008 0.002 HIS U 166 PHE 0.020 0.002 PHE P 381 TYR 0.019 0.002 TYR H 292 ARG 0.004 0.001 ARG d 312 *********************** 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 : 8.673 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 40 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.7989 (mm) REVERT: C 211 VAL cc_start: 0.8997 (t) cc_final: 0.8690 (t) REVERT: C 329 SER cc_start: 0.7083 (t) cc_final: 0.6730 (p) REVERT: E 51 ASP cc_start: 0.8055 (t70) cc_final: 0.7789 (p0) REVERT: E 108 ASP cc_start: 0.2548 (t70) cc_final: 0.2222 (m-30) REVERT: E 274 SER cc_start: 0.8815 (p) cc_final: 0.8518 (t) REVERT: F 85 TRP cc_start: 0.8082 (t60) cc_final: 0.7620 (t60) REVERT: G 51 ASP cc_start: 0.8045 (t70) cc_final: 0.7839 (p0) REVERT: G 85 TRP cc_start: 0.7967 (t60) cc_final: 0.7496 (t60) REVERT: G 323 VAL cc_start: 0.9210 (t) cc_final: 0.8959 (p) REVERT: H 40 ILE cc_start: 0.8045 (OUTLIER) cc_final: 0.7788 (mm) REVERT: H 457 GLN cc_start: 0.8446 (tt0) cc_final: 0.8178 (tt0) REVERT: J 318 TYR cc_start: 0.8660 (t80) cc_final: 0.8305 (t80) REVERT: K 40 ILE cc_start: 0.8260 (OUTLIER) cc_final: 0.8036 (mm) REVERT: K 51 ASP cc_start: 0.8016 (t70) cc_final: 0.7774 (p0) REVERT: K 85 TRP cc_start: 0.8093 (t60) cc_final: 0.7447 (t60) REVERT: K 274 SER cc_start: 0.8988 (p) cc_final: 0.8642 (t) REVERT: L 150 ASN cc_start: 0.8740 (t0) cc_final: 0.8368 (t0) REVERT: M 85 TRP cc_start: 0.8067 (t60) cc_final: 0.7499 (t60) REVERT: M 318 TYR cc_start: 0.8639 (t80) cc_final: 0.8321 (t80) REVERT: N 40 ILE cc_start: 0.8213 (OUTLIER) cc_final: 0.7562 (mm) REVERT: N 395 LEU cc_start: 0.9046 (tp) cc_final: 0.8830 (tt) REVERT: O 40 ILE cc_start: 0.8118 (OUTLIER) cc_final: 0.7748 (mm) REVERT: O 85 TRP cc_start: 0.8031 (t60) cc_final: 0.7190 (t60) REVERT: P 40 ILE cc_start: 0.8187 (OUTLIER) cc_final: 0.7917 (mm) REVERT: P 222 ARG cc_start: 0.8433 (mtt90) cc_final: 0.7727 (tpt90) REVERT: Q 40 ILE cc_start: 0.8083 (OUTLIER) cc_final: 0.7688 (mm) REVERT: Q 51 ASP cc_start: 0.8078 (t70) cc_final: 0.7767 (p0) REVERT: Q 222 ARG cc_start: 0.8112 (mtt90) cc_final: 0.7706 (tpt90) REVERT: Q 274 SER cc_start: 0.8952 (p) cc_final: 0.8692 (t) REVERT: R 51 ASP cc_start: 0.8062 (t70) cc_final: 0.7789 (p0) REVERT: R 85 TRP cc_start: 0.8058 (t60) cc_final: 0.7299 (t60) REVERT: R 150 ASN cc_start: 0.8427 (t0) cc_final: 0.8217 (t0) REVERT: S 85 TRP cc_start: 0.7900 (t60) cc_final: 0.7377 (t60) REVERT: S 150 ASN cc_start: 0.8375 (t0) cc_final: 0.8108 (t0) REVERT: S 381 PHE cc_start: 0.8667 (p90) cc_final: 0.8450 (p90) REVERT: T 298 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7655 (tm-30) REVERT: T 395 LEU cc_start: 0.9108 (tp) cc_final: 0.8871 (tt) REVERT: T 441 THR cc_start: 0.8726 (m) cc_final: 0.8478 (p) REVERT: a 381 PHE cc_start: 0.8641 (p90) cc_final: 0.8420 (p90) REVERT: b 40 ILE cc_start: 0.8012 (OUTLIER) cc_final: 0.7759 (mm) REVERT: c 40 ILE cc_start: 0.7947 (OUTLIER) cc_final: 0.7513 (mm) REVERT: c 85 TRP cc_start: 0.7920 (t60) cc_final: 0.7439 (t60) REVERT: d 395 LEU cc_start: 0.9035 (tp) cc_final: 0.8821 (tt) REVERT: e 40 ILE cc_start: 0.8104 (OUTLIER) cc_final: 0.7867 (mm) REVERT: f 85 TRP cc_start: 0.7974 (t60) cc_final: 0.7536 (t60) REVERT: f 298 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7785 (tm-30) REVERT: f 323 VAL cc_start: 0.9079 (t) cc_final: 0.8848 (p) REVERT: i 400 VAL cc_start: 0.9177 (t) cc_final: 0.8976 (p) outliers start: 30 outliers final: 0 residues processed: 2309 average time/residue: 0.8964 time to fit residues: 3533.3424 Evaluate side-chains 952 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 942 time to evaluate : 8.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain H residue 40 ILE Chi-restraints excluded: chain K residue 40 ILE Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain P residue 40 ILE Chi-restraints excluded: chain Q residue 40 ILE Chi-restraints excluded: chain b residue 40 ILE Chi-restraints excluded: chain c residue 40 ILE Chi-restraints excluded: chain e residue 40 ILE 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: 1.9990 chunk 628 optimal weight: 8.9990 chunk 498 optimal weight: 0.9990 chunk 964 optimal weight: 3.9990 chunk 373 optimal weight: 6.9990 chunk 586 optimal weight: 5.9990 chunk 717 optimal weight: 0.2980 chunk 1116 optimal weight: 10.0000 overall best weight: 2.6588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 276 HIS A 314 ASN A 351 HIS B 276 HIS ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 166 HIS D 276 HIS D 314 ASN D 351 HIS E 271 HIS E 276 HIS E 314 ASN E 351 HIS F 276 HIS F 351 HIS G 276 HIS G 351 HIS H 213 HIS H 276 HIS H 314 ASN H 338 GLN H 351 HIS I 83 HIS I 227 GLN I 265 GLN I 276 HIS I 314 ASN I 351 HIS I 457 GLN J 271 HIS J 276 HIS J 314 ASN J 351 HIS K 83 HIS K 157 HIS K 213 HIS K 276 HIS K 351 HIS L 157 HIS 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 150 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 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 276 HIS Q 314 ASN Q 351 HIS R 150 ASN R 166 HIS R 176 ASN R 276 HIS R 314 ASN R 351 HIS S 83 HIS S 276 HIS S 314 ASN S 351 HIS T 110 ASN T 150 ASN T 157 HIS T 238 ASN T 271 HIS T 276 HIS T 314 ASN T 351 HIS U 276 HIS U 351 HIS a 157 HIS a 276 HIS a 314 ASN a 351 HIS a 469 HIS b 150 ASN b 271 HIS b 276 HIS b 314 ASN b 351 HIS ** c 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 157 HIS c 276 HIS c 314 ASN c 351 HIS c 457 GLN d 176 ASN d 213 HIS d 271 HIS d 276 HIS d 314 ASN d 351 HIS ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 276 HIS e 351 HIS f 213 HIS f 276 HIS f 351 HIS g 157 HIS g 276 HIS g 314 ASN g 351 HIS h 238 ASN h 276 HIS h 314 ASN h 351 HIS i 276 HIS i 351 HIS Total number of N/Q/H flips: 127 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 0.2901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 102060 Z= 0.205 Angle : 0.646 9.763 138210 Z= 0.335 Chirality : 0.044 0.213 14790 Planarity : 0.005 0.053 17670 Dihedral : 5.385 30.471 13550 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 7.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.05 % Favored : 92.95 % Rotamer: Outliers : 2.27 % Allowed : 7.77 % Favored : 89.95 % 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: -3.43 (0.07), residues: 12390 helix: -1.99 (0.10), residues: 2340 sheet: -0.83 (0.10), residues: 3030 loop : -3.21 (0.06), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.003 TRP b 424 HIS 0.005 0.001 HIS h 213 PHE 0.015 0.001 PHE G 242 TYR 0.022 0.001 TYR H 318 ARG 0.006 0.001 ARG C 450 *********************** 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 1399 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1150 time to evaluate : 8.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7200 (mpp-170) cc_final: 0.6832 (mtm180) REVERT: A 40 ILE cc_start: 0.8148 (OUTLIER) cc_final: 0.7864 (mm) REVERT: A 219 SER cc_start: 0.8656 (m) cc_final: 0.8438 (t) REVERT: A 323 VAL cc_start: 0.9260 (t) cc_final: 0.8993 (p) REVERT: B 142 MET cc_start: 0.8312 (mmm) cc_final: 0.7913 (mtp) REVERT: C 219 SER cc_start: 0.8577 (m) cc_final: 0.8292 (t) REVERT: C 329 SER cc_start: 0.6971 (t) cc_final: 0.6693 (p) REVERT: D 41 GLU cc_start: 0.8046 (mp0) cc_final: 0.7337 (tm-30) REVERT: D 418 PHE cc_start: 0.8052 (OUTLIER) cc_final: 0.7702 (m-10) REVERT: D 441 THR cc_start: 0.8448 (m) cc_final: 0.8192 (p) REVERT: D 452 LYS cc_start: 0.2225 (tttm) cc_final: 0.1568 (tttt) REVERT: E 51 ASP cc_start: 0.8084 (t70) cc_final: 0.7836 (p0) REVERT: E 274 SER cc_start: 0.8888 (p) cc_final: 0.8561 (t) REVERT: E 310 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8414 (pttp) REVERT: F 383 LEU cc_start: 0.8652 (OUTLIER) cc_final: 0.8365 (tt) REVERT: G 51 ASP cc_start: 0.8128 (t70) cc_final: 0.7916 (p0) REVERT: G 85 TRP cc_start: 0.8173 (t60) cc_final: 0.7475 (t60) REVERT: G 323 VAL cc_start: 0.9189 (t) cc_final: 0.8935 (p) REVERT: G 331 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.7993 (mtt) REVERT: G 407 MET cc_start: 0.7543 (mtm) cc_final: 0.7341 (mtm) REVERT: J 318 TYR cc_start: 0.8597 (t80) cc_final: 0.8212 (t80) REVERT: J 453 MET cc_start: 0.8447 (mtm) cc_final: 0.8174 (mtt) REVERT: K 85 TRP cc_start: 0.8227 (t60) cc_final: 0.7500 (t60) REVERT: K 266 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8955 (mp) REVERT: K 274 SER cc_start: 0.8991 (p) cc_final: 0.8713 (t) REVERT: L 150 ASN cc_start: 0.8675 (t0) cc_final: 0.8238 (t0) REVERT: L 211 VAL cc_start: 0.9109 (t) cc_final: 0.8846 (m) REVERT: L 383 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8310 (tt) REVERT: M 318 TYR cc_start: 0.8597 (t80) cc_final: 0.8258 (t80) REVERT: M 356 GLU cc_start: 0.6772 (OUTLIER) cc_final: 0.6112 (pp20) REVERT: O 40 ILE cc_start: 0.7927 (OUTLIER) cc_final: 0.7563 (mm) REVERT: O 85 TRP cc_start: 0.8134 (t60) cc_final: 0.7256 (t60) REVERT: O 469 HIS cc_start: 0.7636 (OUTLIER) cc_final: 0.7251 (t-90) REVERT: P 222 ARG cc_start: 0.8401 (mtt90) cc_final: 0.7697 (tpt170) REVERT: P 318 TYR cc_start: 0.8642 (t80) cc_final: 0.8406 (t80) REVERT: Q 51 ASP cc_start: 0.8033 (t70) cc_final: 0.7741 (p0) REVERT: Q 222 ARG cc_start: 0.8118 (mtt90) cc_final: 0.7719 (tpt170) REVERT: Q 274 SER cc_start: 0.8950 (p) cc_final: 0.8725 (t) REVERT: R 51 ASP cc_start: 0.8121 (t70) cc_final: 0.7860 (p0) REVERT: R 70 CYS cc_start: 0.6696 (m) cc_final: 0.6410 (m) REVERT: R 85 TRP cc_start: 0.8127 (t60) cc_final: 0.7377 (t60) REVERT: R 150 ASN cc_start: 0.8350 (t0) cc_final: 0.8145 (t0) REVERT: S 85 TRP cc_start: 0.8082 (t60) cc_final: 0.7480 (t60) REVERT: S 150 ASN cc_start: 0.8472 (t0) cc_final: 0.8170 (t0) REVERT: T 298 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7729 (tm-30) REVERT: T 441 THR cc_start: 0.8668 (m) cc_final: 0.8335 (p) REVERT: U 453 MET cc_start: 0.8492 (mpp) cc_final: 0.8266 (mpp) REVERT: a 318 TYR cc_start: 0.8448 (t80) cc_final: 0.8121 (t80) REVERT: b 142 MET cc_start: 0.8277 (mmm) cc_final: 0.8057 (mmm) REVERT: b 407 MET cc_start: 0.7359 (mtm) cc_final: 0.7103 (mtm) REVERT: c 40 ILE cc_start: 0.7827 (OUTLIER) cc_final: 0.7595 (mm) REVERT: c 318 TYR cc_start: 0.8418 (t80) cc_final: 0.7924 (t80) REVERT: d 38 ARG cc_start: 0.6374 (mpp-170) cc_final: 0.6154 (mpp-170) REVERT: e 413 ILE cc_start: 0.8910 (OUTLIER) cc_final: 0.8639 (tt) REVERT: f 85 TRP cc_start: 0.8057 (t60) cc_final: 0.7467 (t60) REVERT: f 211 VAL cc_start: 0.8965 (t) cc_final: 0.8649 (t) REVERT: f 298 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7707 (tm-30) REVERT: f 424 TRP cc_start: 0.7861 (p90) cc_final: 0.7556 (p90) REVERT: g 379 ILE cc_start: 0.9118 (mm) cc_final: 0.8778 (mt) REVERT: h 142 MET cc_start: 0.8269 (mmm) cc_final: 0.8058 (mmm) outliers start: 249 outliers final: 123 residues processed: 1333 average time/residue: 0.8538 time to fit residues: 1993.6101 Evaluate side-chains 921 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 786 time to evaluate : 8.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 269 CYS Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 274 SER Chi-restraints excluded: chain D residue 147 ASP Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 359 THR Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 216 THR Chi-restraints excluded: chain E residue 269 CYS Chi-restraints excluded: chain E residue 310 LYS Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain F residue 147 ASP Chi-restraints excluded: chain F residue 216 THR Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 246 CYS Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 274 SER Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 147 ASP Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 331 MET Chi-restraints excluded: chain G residue 418 PHE Chi-restraints excluded: chain G residue 444 LYS Chi-restraints excluded: chain G residue 453 MET Chi-restraints excluded: chain H residue 147 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 338 GLN Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain H residue 421 SER Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 216 THR Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 419 SER Chi-restraints excluded: chain K residue 246 CYS Chi-restraints excluded: chain K residue 266 LEU Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 147 ASP Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 418 PHE Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain M residue 147 ASP Chi-restraints excluded: chain M residue 246 CYS Chi-restraints excluded: chain M residue 274 SER Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 418 PHE Chi-restraints excluded: chain N residue 233 VAL Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 413 ILE Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 147 ASP Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 274 SER Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 147 ASP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 266 LEU Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 418 PHE Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 444 LYS Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 147 ASP Chi-restraints excluded: chain b residue 150 ASN Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 40 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 266 LEU Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 147 ASP Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain e residue 413 ILE Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain h residue 418 PHE Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 359 THR Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 419 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 620 optimal weight: 2.9990 chunk 346 optimal weight: 8.9990 chunk 929 optimal weight: 30.0000 chunk 760 optimal weight: 10.0000 chunk 308 optimal weight: 8.9990 chunk 1118 optimal weight: 10.0000 chunk 1208 optimal weight: 8.9990 chunk 996 optimal weight: 20.0000 chunk 1109 optimal weight: 20.0000 chunk 381 optimal weight: 9.9990 chunk 897 optimal weight: 9.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- 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 176 ASN B 271 HIS B 314 ASN B 345 HIS ** C 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 176 ASN C 265 GLN C 271 HIS C 314 ASN C 345 HIS ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 176 ASN D 345 HIS ** E 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 345 HIS ** F 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 271 HIS F 345 HIS ** G 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 271 HIS G 345 HIS H 110 ASN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 271 HIS ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 176 ASN I 265 GLN I 271 HIS ** J 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 176 ASN J 345 HIS K 176 ASN K 271 HIS K 314 ASN K 345 HIS L 176 ASN L 271 HIS M 345 HIS N 150 ASN ** N 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 227 GLN N 265 GLN N 271 HIS N 345 HIS ** O 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 345 HIS P 150 ASN P 345 HIS ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 271 HIS Q 345 HIS R 74 HIS R 166 HIS R 265 GLN R 345 HIS ** S 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 166 HIS ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 271 HIS S 345 HIS T 74 HIS T 176 ASN T 345 HIS ** U 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 166 HIS U 176 ASN U 271 HIS U 345 HIS ** a 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 176 ASN a 345 HIS ** b 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 176 ASN b 345 HIS c 176 ASN c 345 HIS ** d 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 314 ASN ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 176 ASN e 271 HIS e 314 ASN f 74 HIS f 83 HIS ** f 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 176 ASN f 271 HIS f 345 HIS g 176 ASN g 271 HIS g 314 ASN g 345 HIS h 157 HIS h 176 ASN h 271 HIS h 345 HIS ** i 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 213 HIS i 271 HIS i 345 HIS Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8189 moved from start: 0.3928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 102060 Z= 0.382 Angle : 0.723 11.663 138210 Z= 0.376 Chirality : 0.047 0.188 14790 Planarity : 0.006 0.062 17670 Dihedral : 5.789 31.479 13536 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.23 % Favored : 88.77 % Rotamer: Outliers : 2.92 % Allowed : 9.36 % Favored : 87.72 % 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: -3.44 (0.07), residues: 12390 helix: -1.90 (0.10), residues: 2400 sheet: -0.98 (0.10), residues: 3090 loop : -3.19 (0.06), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.004 TRP H 424 HIS 0.009 0.002 HIS d 213 PHE 0.027 0.002 PHE b 149 TYR 0.024 0.002 TYR e 161 ARG 0.008 0.001 ARG A 324 *********************** 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 1116 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 796 time to evaluate : 8.802 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7240 (mpp-170) cc_final: 0.6894 (mtm180) REVERT: A 40 ILE cc_start: 0.8156 (OUTLIER) cc_final: 0.7879 (mm) REVERT: A 356 GLU cc_start: 0.6819 (OUTLIER) cc_final: 0.6593 (pp20) REVERT: C 331 MET cc_start: 0.8925 (mmt) cc_final: 0.8688 (mmp) REVERT: C 418 PHE cc_start: 0.8633 (OUTLIER) cc_final: 0.7915 (m-80) REVERT: D 94 TRP cc_start: 0.8549 (p-90) cc_final: 0.7860 (p-90) REVERT: D 242 PHE cc_start: 0.8759 (p90) cc_final: 0.8540 (p90) REVERT: D 418 PHE cc_start: 0.8553 (OUTLIER) cc_final: 0.7735 (m-10) REVERT: D 452 LYS cc_start: 0.2001 (tttm) cc_final: 0.0945 (mtpt) REVERT: E 274 SER cc_start: 0.9014 (p) cc_final: 0.8668 (t) REVERT: E 282 LEU cc_start: 0.8541 (OUTLIER) cc_final: 0.8262 (mp) REVERT: E 310 LYS cc_start: 0.8852 (OUTLIER) cc_final: 0.8572 (pttp) REVERT: G 323 VAL cc_start: 0.9259 (t) cc_final: 0.9029 (p) REVERT: G 407 MET cc_start: 0.7628 (mtm) cc_final: 0.7376 (mtm) REVERT: H 452 LYS cc_start: 0.2794 (tttp) cc_final: 0.2248 (tttt) REVERT: I 274 SER cc_start: 0.9169 (m) cc_final: 0.8846 (t) REVERT: I 418 PHE cc_start: 0.8859 (OUTLIER) cc_final: 0.7958 (m-10) REVERT: J 318 TYR cc_start: 0.8633 (t80) cc_final: 0.8222 (t80) REVERT: J 453 MET cc_start: 0.8515 (mtm) cc_final: 0.8158 (mtt) REVERT: K 469 HIS cc_start: 0.7700 (OUTLIER) cc_final: 0.7286 (m90) REVERT: L 150 ASN cc_start: 0.8728 (t0) cc_final: 0.8440 (t0) REVERT: L 383 LEU cc_start: 0.8740 (OUTLIER) cc_final: 0.8447 (tt) REVERT: M 70 CYS cc_start: 0.6462 (m) cc_final: 0.6261 (m) REVERT: M 116 TRP cc_start: 0.8047 (OUTLIER) cc_final: 0.7606 (m100) REVERT: M 318 TYR cc_start: 0.8655 (t80) cc_final: 0.8394 (t80) REVERT: M 356 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6210 (pp20) REVERT: O 40 ILE cc_start: 0.7854 (OUTLIER) cc_final: 0.7634 (mm) REVERT: O 418 PHE cc_start: 0.8452 (OUTLIER) cc_final: 0.7679 (m-10) REVERT: Q 51 ASP cc_start: 0.8015 (t70) cc_final: 0.7717 (p0) REVERT: Q 274 SER cc_start: 0.9013 (p) cc_final: 0.8803 (t) REVERT: Q 418 PHE cc_start: 0.8130 (OUTLIER) cc_final: 0.7762 (m-10) REVERT: Q 441 THR cc_start: 0.8670 (m) cc_final: 0.8375 (p) REVERT: R 51 ASP cc_start: 0.8038 (t70) cc_final: 0.7829 (p0) REVERT: R 70 CYS cc_start: 0.6823 (m) cc_final: 0.6547 (m) REVERT: R 150 ASN cc_start: 0.8361 (t0) cc_final: 0.7942 (t0) REVERT: R 418 PHE cc_start: 0.8278 (OUTLIER) cc_final: 0.8058 (m-80) REVERT: T 150 ASN cc_start: 0.8155 (t0) cc_final: 0.7772 (t0) REVERT: T 356 GLU cc_start: 0.6576 (OUTLIER) cc_final: 0.6365 (pp20) REVERT: T 441 THR cc_start: 0.8706 (m) cc_final: 0.8380 (p) REVERT: U 274 SER cc_start: 0.8911 (m) cc_final: 0.8468 (t) REVERT: U 327 ARG cc_start: 0.5052 (OUTLIER) cc_final: 0.4465 (ppt170) REVERT: U 329 SER cc_start: 0.7223 (t) cc_final: 0.6693 (p) REVERT: U 418 PHE cc_start: 0.8354 (OUTLIER) cc_final: 0.7787 (m-80) REVERT: U 453 MET cc_start: 0.8412 (OUTLIER) cc_final: 0.8062 (mpp) REVERT: b 116 TRP cc_start: 0.8350 (OUTLIER) cc_final: 0.7998 (m100) REVERT: c 329 SER cc_start: 0.7563 (t) cc_final: 0.7319 (p) REVERT: d 40 ILE cc_start: 0.7303 (mm) cc_final: 0.7090 (mm) REVERT: d 413 ILE cc_start: 0.9123 (OUTLIER) cc_final: 0.8808 (tt) REVERT: e 70 CYS cc_start: 0.6491 (m) cc_final: 0.6220 (m) REVERT: f 142 MET cc_start: 0.8277 (mmm) cc_final: 0.8000 (mtm) REVERT: f 211 VAL cc_start: 0.8878 (t) cc_final: 0.8643 (t) REVERT: f 219 SER cc_start: 0.8973 (m) cc_final: 0.8679 (t) REVERT: f 298 GLU cc_start: 0.7990 (tm-30) cc_final: 0.7779 (tm-30) REVERT: f 333 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8558 (pt) REVERT: f 413 ILE cc_start: 0.8929 (pt) cc_final: 0.8728 (tt) REVERT: f 424 TRP cc_start: 0.8134 (p90) cc_final: 0.7571 (p90) REVERT: g 418 PHE cc_start: 0.8547 (OUTLIER) cc_final: 0.7651 (m-10) REVERT: h 142 MET cc_start: 0.8390 (mmm) cc_final: 0.8188 (mmm) REVERT: i 407 MET cc_start: 0.7297 (mtm) cc_final: 0.7032 (mtm) outliers start: 320 outliers final: 201 residues processed: 1058 average time/residue: 0.8303 time to fit residues: 1552.6799 Evaluate side-chains 882 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 658 time to evaluate : 8.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 274 SER Chi-restraints excluded: chain A residue 282 LEU Chi-restraints excluded: chain A residue 356 GLU Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 333 LEU Chi-restraints excluded: chain D residue 339 MET Chi-restraints excluded: chain D residue 359 THR Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 234 ASP Chi-restraints excluded: chain E residue 269 CYS Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 310 LYS Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 469 HIS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 147 ASP Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 234 ASP Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 444 LYS Chi-restraints excluded: chain G residue 453 MET Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 323 VAL Chi-restraints excluded: chain J residue 419 SER Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 279 ILE Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain K residue 453 MET Chi-restraints excluded: chain K residue 469 HIS Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain L residue 282 LEU Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 396 LEU Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 116 TRP Chi-restraints excluded: chain M residue 211 VAL Chi-restraints excluded: chain M residue 216 THR Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 282 LEU Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 274 SER Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 413 ILE Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 216 THR Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 211 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 323 VAL Chi-restraints excluded: chain Q residue 355 THR Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 453 MET Chi-restraints excluded: chain S residue 55 ASP Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 271 HIS Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 413 ILE Chi-restraints excluded: chain S residue 418 PHE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 216 THR Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 266 LEU Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 356 GLU Chi-restraints excluded: chain T residue 359 THR Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 327 ARG Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 444 LYS Chi-restraints excluded: chain U residue 453 MET Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain a residue 355 THR Chi-restraints excluded: chain a residue 453 MET Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 116 TRP Chi-restraints excluded: chain b residue 147 ASP Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 55 ASP Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 211 VAL Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain c residue 323 VAL Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 408 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 267 VAL Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 333 LEU Chi-restraints excluded: chain f residue 368 SER Chi-restraints excluded: chain f residue 395 LEU Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain h residue 80 VAL Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 383 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 316 MET Chi-restraints excluded: chain i residue 419 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1105 optimal weight: 10.0000 chunk 841 optimal weight: 4.9990 chunk 580 optimal weight: 0.9990 chunk 123 optimal weight: 10.0000 chunk 534 optimal weight: 10.0000 chunk 751 optimal weight: 10.0000 chunk 1123 optimal weight: 10.0000 chunk 1188 optimal weight: 20.0000 chunk 586 optimal weight: 10.0000 chunk 1064 optimal weight: 5.9990 chunk 320 optimal weight: 7.9990 overall best weight: 5.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 157 HIS C 265 GLN ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 314 ASN E 157 HIS E 176 ASN F 157 HIS F 176 ASN G 157 HIS G 176 ASN ** H 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 176 ASN ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 265 GLN ** J 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 HIS J 314 ASN K 166 HIS ** K 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 157 HIS N 176 ASN ** O 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 150 ASN P 157 HIS Q 176 ASN Q 238 ASN ** R 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 166 HIS R 265 GLN R 271 HIS S 157 HIS ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 157 HIS a 157 HIS b 157 HIS d 74 HIS d 157 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS f 157 HIS i 74 HIS i 157 HIS i 176 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.4177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 102060 Z= 0.291 Angle : 0.638 10.611 138210 Z= 0.329 Chirality : 0.045 0.206 14790 Planarity : 0.005 0.058 17670 Dihedral : 5.403 26.879 13534 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 9.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.39 % Favored : 91.61 % Rotamer: Outliers : 2.86 % Allowed : 10.63 % Favored : 86.51 % 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: -3.17 (0.07), residues: 12390 helix: -1.57 (0.10), residues: 2370 sheet: -0.95 (0.10), residues: 3090 loop : -2.98 (0.06), residues: 6930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.003 TRP e 424 HIS 0.010 0.001 HIS S 271 PHE 0.014 0.001 PHE U 37 TYR 0.017 0.002 TYR T 318 ARG 0.007 0.001 ARG Q 38 *********************** 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 1050 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 737 time to evaluate : 9.001 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7242 (mpp-170) cc_final: 0.6886 (mtm180) REVERT: A 40 ILE cc_start: 0.8150 (OUTLIER) cc_final: 0.7844 (mm) REVERT: A 334 LYS cc_start: 0.8836 (mttt) cc_final: 0.8630 (mmtt) REVERT: A 356 GLU cc_start: 0.6852 (OUTLIER) cc_final: 0.6633 (pp20) REVERT: B 142 MET cc_start: 0.8310 (mmm) cc_final: 0.8054 (mtm) REVERT: C 418 PHE cc_start: 0.8639 (OUTLIER) cc_final: 0.7802 (m-80) REVERT: D 94 TRP cc_start: 0.8552 (p-90) cc_final: 0.7851 (p-90) REVERT: D 418 PHE cc_start: 0.8592 (OUTLIER) cc_final: 0.7748 (m-10) REVERT: D 452 LYS cc_start: 0.2266 (tttm) cc_final: 0.1259 (mtpt) REVERT: E 282 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8340 (mp) REVERT: F 383 LEU cc_start: 0.8697 (OUTLIER) cc_final: 0.8378 (tt) REVERT: G 356 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.6091 (pp20) REVERT: G 407 MET cc_start: 0.7780 (mtm) cc_final: 0.7525 (mtm) REVERT: H 452 LYS cc_start: 0.2761 (tttp) cc_final: 0.2268 (tttt) REVERT: I 418 PHE cc_start: 0.8829 (OUTLIER) cc_final: 0.7682 (m-10) REVERT: J 318 TYR cc_start: 0.8552 (t80) cc_final: 0.8118 (t80) REVERT: J 453 MET cc_start: 0.8501 (mtm) cc_final: 0.8215 (mtt) REVERT: K 469 HIS cc_start: 0.7811 (OUTLIER) cc_final: 0.7477 (m90) REVERT: L 150 ASN cc_start: 0.8690 (t0) cc_final: 0.8336 (t0) REVERT: L 383 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8377 (tt) REVERT: M 70 CYS cc_start: 0.6482 (m) cc_final: 0.6281 (m) REVERT: M 318 TYR cc_start: 0.8658 (t80) cc_final: 0.8293 (t80) REVERT: M 356 GLU cc_start: 0.6911 (OUTLIER) cc_final: 0.6204 (pp20) REVERT: N 396 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8816 (tt) REVERT: N 400 VAL cc_start: 0.9071 (t) cc_final: 0.8829 (p) REVERT: O 40 ILE cc_start: 0.7667 (OUTLIER) cc_final: 0.7444 (mm) REVERT: O 418 PHE cc_start: 0.8449 (OUTLIER) cc_final: 0.7591 (m-10) REVERT: O 453 MET cc_start: 0.8078 (mtm) cc_final: 0.7606 (ptp) REVERT: O 469 HIS cc_start: 0.7846 (OUTLIER) cc_final: 0.7489 (t-90) REVERT: Q 418 PHE cc_start: 0.8118 (OUTLIER) cc_final: 0.7799 (m-10) REVERT: Q 441 THR cc_start: 0.8615 (m) cc_final: 0.8281 (p) REVERT: R 70 CYS cc_start: 0.6885 (m) cc_final: 0.6625 (m) REVERT: R 150 ASN cc_start: 0.8260 (t0) cc_final: 0.7903 (t0) REVERT: R 418 PHE cc_start: 0.8390 (OUTLIER) cc_final: 0.8108 (m-80) REVERT: S 298 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7433 (tm-30) REVERT: S 413 ILE cc_start: 0.9035 (OUTLIER) cc_final: 0.8795 (tt) REVERT: T 108 ASP cc_start: 0.2831 (OUTLIER) cc_final: 0.2280 (m-30) REVERT: T 150 ASN cc_start: 0.8099 (t0) cc_final: 0.7775 (t0) REVERT: T 441 THR cc_start: 0.8612 (m) cc_final: 0.8255 (p) REVERT: U 274 SER cc_start: 0.8965 (m) cc_final: 0.8446 (t) REVERT: U 327 ARG cc_start: 0.5121 (OUTLIER) cc_final: 0.4565 (ppt170) REVERT: U 329 SER cc_start: 0.7172 (t) cc_final: 0.6772 (p) REVERT: U 418 PHE cc_start: 0.8446 (OUTLIER) cc_final: 0.7706 (m-10) REVERT: U 453 MET cc_start: 0.8403 (OUTLIER) cc_final: 0.8045 (ptp) REVERT: a 266 LEU cc_start: 0.9153 (mp) cc_final: 0.8866 (mp) REVERT: d 40 ILE cc_start: 0.7269 (mm) cc_final: 0.7032 (mm) REVERT: d 329 SER cc_start: 0.7889 (OUTLIER) cc_final: 0.7203 (p) REVERT: d 413 ILE cc_start: 0.9097 (OUTLIER) cc_final: 0.8829 (tt) REVERT: e 70 CYS cc_start: 0.6641 (m) cc_final: 0.6384 (m) REVERT: e 413 ILE cc_start: 0.9014 (OUTLIER) cc_final: 0.8796 (tt) REVERT: f 142 MET cc_start: 0.8262 (mmm) cc_final: 0.8026 (mtm) REVERT: f 211 VAL cc_start: 0.8898 (t) cc_final: 0.8559 (t) REVERT: f 219 SER cc_start: 0.8943 (m) cc_final: 0.8666 (t) REVERT: f 298 GLU cc_start: 0.8006 (tm-30) cc_final: 0.7789 (tm-30) REVERT: f 424 TRP cc_start: 0.8038 (p90) cc_final: 0.7670 (p90) REVERT: g 418 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.7600 (m-10) REVERT: i 407 MET cc_start: 0.7401 (mtm) cc_final: 0.7125 (mtm) outliers start: 313 outliers final: 208 residues processed: 1008 average time/residue: 0.8364 time to fit residues: 1490.9169 Evaluate side-chains 880 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 646 time to evaluate : 8.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 356 GLU Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 383 LEU Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 333 LEU Chi-restraints excluded: chain D residue 339 MET Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 234 ASP Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 267 VAL Chi-restraints excluded: chain E residue 269 CYS Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 453 MET Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 267 VAL Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 413 ILE Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 116 TRP Chi-restraints excluded: chain G residue 147 ASP Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 234 ASP Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 356 GLU Chi-restraints excluded: chain G residue 444 LYS Chi-restraints excluded: chain G residue 453 MET Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 147 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 269 CYS Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 216 THR Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 419 SER Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 246 CYS Chi-restraints excluded: chain K residue 267 VAL Chi-restraints excluded: chain K residue 279 ILE Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain K residue 469 HIS Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain L residue 267 VAL Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 396 LEU Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 211 VAL Chi-restraints excluded: chain M residue 267 VAL Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 282 LEU Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 147 ASP Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 267 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 413 ILE Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 40 ILE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 313 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 267 VAL Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 323 VAL Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 267 VAL Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain S residue 55 ASP Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 267 VAL Chi-restraints excluded: chain S residue 269 CYS Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 413 ILE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 216 THR Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 327 ARG Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 453 MET Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain a residue 355 THR Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 147 ASP Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain c residue 355 THR Chi-restraints excluded: chain c residue 379 ILE Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 266 LEU Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 329 SER Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 408 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 145 MET Chi-restraints excluded: chain e residue 267 VAL Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain e residue 413 ILE Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 267 VAL Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 990 optimal weight: 6.9990 chunk 674 optimal weight: 10.0000 chunk 17 optimal weight: 9.9990 chunk 885 optimal weight: 20.0000 chunk 490 optimal weight: 8.9990 chunk 1014 optimal weight: 7.9990 chunk 821 optimal weight: 4.9990 chunk 1 optimal weight: 5.9990 chunk 607 optimal weight: 7.9990 chunk 1067 optimal weight: 6.9990 chunk 300 optimal weight: 30.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS C 265 GLN ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 HIS H 157 HIS ** I 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 314 ASN ** J 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 314 ASN O 157 HIS Q 314 ASN R 157 HIS R 166 HIS R 265 GLN ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 271 HIS a 157 HIS ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 166 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8195 moved from start: 0.4428 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 102060 Z= 0.315 Angle : 0.648 10.615 138210 Z= 0.334 Chirality : 0.045 0.214 14790 Planarity : 0.005 0.056 17670 Dihedral : 5.410 29.142 13534 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 10.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.00 % Favored : 89.00 % Rotamer: Outliers : 3.13 % Allowed : 11.43 % Favored : 85.43 % 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: -3.07 (0.07), residues: 12390 helix: -1.47 (0.11), residues: 2370 sheet: -0.95 (0.10), residues: 3090 loop : -2.88 (0.06), residues: 6930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.003 TRP e 424 HIS 0.006 0.001 HIS M 166 PHE 0.013 0.002 PHE d 79 TYR 0.019 0.002 TYR e 161 ARG 0.008 0.001 ARG U 38 *********************** 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 1042 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 699 time to evaluate : 8.868 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7235 (mpp-170) cc_final: 0.6901 (mtm180) REVERT: A 40 ILE cc_start: 0.8208 (OUTLIER) cc_final: 0.7977 (mm) REVERT: A 147 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7666 (t70) REVERT: A 334 LYS cc_start: 0.8879 (mttt) cc_final: 0.8665 (mmtt) REVERT: B 108 ASP cc_start: 0.3292 (OUTLIER) cc_final: 0.2590 (m-30) REVERT: B 142 MET cc_start: 0.8437 (mmm) cc_final: 0.8090 (mtm) REVERT: C 418 PHE cc_start: 0.8586 (OUTLIER) cc_final: 0.7908 (m-80) REVERT: D 94 TRP cc_start: 0.8601 (p-90) cc_final: 0.7965 (p-90) REVERT: D 418 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.7776 (m-10) REVERT: E 282 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8364 (mp) REVERT: G 318 TYR cc_start: 0.8081 (t80) cc_final: 0.7854 (t80) REVERT: G 356 GLU cc_start: 0.6902 (OUTLIER) cc_final: 0.6162 (pp20) REVERT: H 452 LYS cc_start: 0.2807 (tttp) cc_final: 0.1809 (mtpt) REVERT: I 418 PHE cc_start: 0.8870 (OUTLIER) cc_final: 0.7639 (m-10) REVERT: J 318 TYR cc_start: 0.8555 (t80) cc_final: 0.8034 (t80) REVERT: J 418 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8005 (m-10) REVERT: J 424 TRP cc_start: 0.8110 (OUTLIER) cc_final: 0.6842 (p90) REVERT: J 453 MET cc_start: 0.8490 (mtm) cc_final: 0.8251 (mtt) REVERT: K 452 LYS cc_start: 0.6812 (tttt) cc_final: 0.6526 (tttm) REVERT: L 150 ASN cc_start: 0.8657 (t0) cc_final: 0.8268 (t0) REVERT: L 356 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6505 (pp20) REVERT: L 383 LEU cc_start: 0.8728 (OUTLIER) cc_final: 0.8410 (tt) REVERT: M 116 TRP cc_start: 0.7919 (OUTLIER) cc_final: 0.7325 (m100) REVERT: M 318 TYR cc_start: 0.8709 (t80) cc_final: 0.8275 (t80) REVERT: M 356 GLU cc_start: 0.6877 (OUTLIER) cc_final: 0.6258 (pp20) REVERT: N 116 TRP cc_start: 0.8364 (OUTLIER) cc_final: 0.7951 (m-10) REVERT: N 396 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8828 (tt) REVERT: N 400 VAL cc_start: 0.9086 (t) cc_final: 0.8855 (p) REVERT: O 38 ARG cc_start: 0.7112 (mpp-170) cc_final: 0.6883 (mpp-170) REVERT: O 356 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6773 (pp20) REVERT: O 418 PHE cc_start: 0.8455 (OUTLIER) cc_final: 0.7570 (m-10) REVERT: O 469 HIS cc_start: 0.7711 (OUTLIER) cc_final: 0.7423 (t-90) REVERT: P 142 MET cc_start: 0.8170 (mmm) cc_final: 0.7817 (mtm) REVERT: P 316 MET cc_start: 0.8705 (ttp) cc_final: 0.8243 (ttt) REVERT: P 418 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.7989 (m-10) REVERT: P 452 LYS cc_start: 0.2626 (tttt) cc_final: 0.2021 (mtpt) REVERT: Q 418 PHE cc_start: 0.8129 (OUTLIER) cc_final: 0.7760 (m-10) REVERT: Q 424 TRP cc_start: 0.8124 (OUTLIER) cc_final: 0.7157 (p90) REVERT: Q 441 THR cc_start: 0.8629 (m) cc_final: 0.8370 (p) REVERT: R 70 CYS cc_start: 0.6855 (m) cc_final: 0.6539 (m) REVERT: R 150 ASN cc_start: 0.8267 (t0) cc_final: 0.7909 (t0) REVERT: R 418 PHE cc_start: 0.8346 (OUTLIER) cc_final: 0.8085 (m-80) REVERT: T 108 ASP cc_start: 0.2810 (OUTLIER) cc_final: 0.2223 (m-30) REVERT: T 150 ASN cc_start: 0.8109 (t0) cc_final: 0.7836 (t0) REVERT: T 441 THR cc_start: 0.8652 (m) cc_final: 0.8352 (p) REVERT: T 469 HIS cc_start: 0.8129 (OUTLIER) cc_final: 0.7606 (m90) REVERT: U 327 ARG cc_start: 0.5322 (OUTLIER) cc_final: 0.4969 (ppt170) REVERT: U 329 SER cc_start: 0.7303 (t) cc_final: 0.7090 (p) REVERT: U 418 PHE cc_start: 0.8440 (OUTLIER) cc_final: 0.7623 (m-10) REVERT: U 453 MET cc_start: 0.8412 (OUTLIER) cc_final: 0.8161 (mpp) REVERT: a 193 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8431 (tp30) REVERT: b 452 LYS cc_start: 0.7118 (mtpt) cc_final: 0.6742 (mtpt) REVERT: b 453 MET cc_start: 0.8221 (mtm) cc_final: 0.7683 (ptp) REVERT: d 40 ILE cc_start: 0.7247 (mm) cc_final: 0.6995 (mm) REVERT: d 329 SER cc_start: 0.7918 (OUTLIER) cc_final: 0.7266 (p) REVERT: d 396 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9013 (tt) REVERT: d 413 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8906 (tt) REVERT: e 70 CYS cc_start: 0.6607 (m) cc_final: 0.6352 (m) REVERT: f 142 MET cc_start: 0.8264 (mmm) cc_final: 0.8037 (mtm) REVERT: f 219 SER cc_start: 0.8926 (m) cc_final: 0.8657 (t) REVERT: f 298 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7776 (tm-30) REVERT: f 424 TRP cc_start: 0.8126 (p90) cc_final: 0.7792 (p90) REVERT: g 418 PHE cc_start: 0.8523 (OUTLIER) cc_final: 0.7500 (m-10) outliers start: 343 outliers final: 228 residues processed: 983 average time/residue: 0.8366 time to fit residues: 1459.3165 Evaluate side-chains 900 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 639 time to evaluate : 8.709 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 269 CYS Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 327 ARG Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 383 LEU Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 333 LEU Chi-restraints excluded: chain D residue 339 MET Chi-restraints excluded: chain D residue 408 LEU Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 234 ASP Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 327 ARG Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 147 ASP Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 234 ASP Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 356 GLU Chi-restraints excluded: chain G residue 444 LYS Chi-restraints excluded: chain G residue 453 MET Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 216 THR Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 216 THR Chi-restraints excluded: chain J residue 267 VAL Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 323 VAL Chi-restraints excluded: chain J residue 418 PHE Chi-restraints excluded: chain J residue 419 SER Chi-restraints excluded: chain J residue 424 TRP Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 279 ILE Chi-restraints excluded: chain K residue 309 ARG Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 413 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 216 THR Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 396 LEU Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 116 TRP Chi-restraints excluded: chain M residue 211 VAL Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 282 LEU Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 103 TYR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 TRP Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 313 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 356 GLU Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 266 LEU Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 274 SER Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 323 VAL Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 267 VAL Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain S residue 55 ASP Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 269 CYS Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 413 ILE Chi-restraints excluded: chain S residue 418 PHE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 216 THR Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 267 VAL Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 359 THR Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain T residue 469 HIS Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 327 ARG Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 453 MET Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain a residue 355 THR Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 323 VAL Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain c residue 323 VAL Chi-restraints excluded: chain c residue 355 THR Chi-restraints excluded: chain c residue 379 ILE Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 316 MET Chi-restraints excluded: chain d residue 329 SER Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 396 LEU Chi-restraints excluded: chain d residue 408 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 267 VAL Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain e residue 413 ILE Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 395 LEU Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 234 ASP Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 396 LEU Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain h residue 434 ILE Chi-restraints excluded: chain i residue 41 GLU Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 126 VAL Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER 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: 9.9990 chunk 235 optimal weight: 50.0000 chunk 698 optimal weight: 0.7980 chunk 293 optimal weight: 9.9990 chunk 1190 optimal weight: 7.9990 chunk 987 optimal weight: 20.0000 chunk 551 optimal weight: 9.9990 chunk 98 optimal weight: 9.9990 chunk 393 optimal weight: 6.9990 chunk 624 optimal weight: 9.9990 overall best weight: 7.1588 ------------------------------------------------------------------------------- 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** E 362 ASN G 363 GLN ** H 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 314 ASN I 157 HIS J 83 HIS L 74 HIS M 157 HIS M 363 GLN ** R 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 265 GLN R 363 GLN S 157 HIS ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 157 HIS T 176 ASN U 74 HIS a 314 ASN c 157 HIS c 314 ASN ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 166 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 74 HIS ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 157 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.4636 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 102060 Z= 0.334 Angle : 0.661 11.358 138210 Z= 0.340 Chirality : 0.045 0.215 14790 Planarity : 0.005 0.064 17670 Dihedral : 5.476 28.625 13532 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.17 % Favored : 89.83 % Rotamer: Outliers : 3.31 % Allowed : 12.14 % Favored : 84.56 % 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: -3.03 (0.07), residues: 12390 helix: -1.45 (0.11), residues: 2370 sheet: -1.02 (0.10), residues: 3090 loop : -2.80 (0.07), residues: 6930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.003 TRP e 424 HIS 0.006 0.001 HIS d 213 PHE 0.013 0.002 PHE c 352 TYR 0.021 0.002 TYR e 161 ARG 0.007 0.001 ARG U 38 *********************** 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 1054 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 692 time to evaluate : 9.795 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7251 (mpp-170) cc_final: 0.6915 (mtm180) REVERT: A 40 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7885 (mm) REVERT: A 147 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7662 (t70) REVERT: B 108 ASP cc_start: 0.3264 (OUTLIER) cc_final: 0.2668 (m-30) REVERT: B 142 MET cc_start: 0.8446 (mmm) cc_final: 0.8076 (mtm) REVERT: B 418 PHE cc_start: 0.8420 (OUTLIER) cc_final: 0.8086 (m-10) REVERT: C 418 PHE cc_start: 0.8594 (OUTLIER) cc_final: 0.7850 (m-80) REVERT: C 452 LYS cc_start: 0.7413 (mttt) cc_final: 0.7186 (mtpt) REVERT: D 94 TRP cc_start: 0.8634 (p-90) cc_final: 0.8035 (p-90) REVERT: D 418 PHE cc_start: 0.8506 (OUTLIER) cc_final: 0.7804 (m-10) REVERT: E 282 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8359 (mp) REVERT: F 467 LYS cc_start: 0.8415 (tttt) cc_final: 0.8169 (mtpp) REVERT: G 356 GLU cc_start: 0.6970 (OUTLIER) cc_final: 0.6189 (pp20) REVERT: G 385 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7602 (tm-30) REVERT: G 452 LYS cc_start: 0.7456 (mttt) cc_final: 0.7042 (mtpt) REVERT: H 452 LYS cc_start: 0.2828 (tttp) cc_final: 0.1804 (mtpt) REVERT: I 418 PHE cc_start: 0.8858 (OUTLIER) cc_final: 0.7556 (m-10) REVERT: J 318 TYR cc_start: 0.8569 (t80) cc_final: 0.7927 (t80) REVERT: J 418 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.8275 (m-10) REVERT: J 424 TRP cc_start: 0.8110 (OUTLIER) cc_final: 0.6791 (p90) REVERT: K 452 LYS cc_start: 0.6662 (tttt) cc_final: 0.6385 (tttm) REVERT: L 150 ASN cc_start: 0.8664 (t0) cc_final: 0.7706 (t0) REVERT: L 356 GLU cc_start: 0.7119 (OUTLIER) cc_final: 0.6599 (pp20) REVERT: M 116 TRP cc_start: 0.7961 (OUTLIER) cc_final: 0.7386 (m100) REVERT: M 318 TYR cc_start: 0.8771 (t80) cc_final: 0.8334 (t80) REVERT: M 356 GLU cc_start: 0.6880 (OUTLIER) cc_final: 0.6270 (pp20) REVERT: N 116 TRP cc_start: 0.8343 (OUTLIER) cc_final: 0.8001 (m-10) REVERT: N 309 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7770 (ptp90) REVERT: N 396 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8839 (tt) REVERT: N 400 VAL cc_start: 0.9105 (t) cc_final: 0.8869 (p) REVERT: O 38 ARG cc_start: 0.7059 (mpp-170) cc_final: 0.6717 (mtm180) REVERT: O 356 GLU cc_start: 0.7007 (OUTLIER) cc_final: 0.6744 (pp20) REVERT: O 418 PHE cc_start: 0.8411 (OUTLIER) cc_final: 0.7514 (m-10) REVERT: O 469 HIS cc_start: 0.7693 (OUTLIER) cc_final: 0.7441 (t-90) REVERT: P 142 MET cc_start: 0.8196 (mmm) cc_final: 0.7822 (mtm) REVERT: P 316 MET cc_start: 0.8701 (ttp) cc_final: 0.8247 (ttt) REVERT: P 418 PHE cc_start: 0.8228 (OUTLIER) cc_final: 0.7946 (m-10) REVERT: P 452 LYS cc_start: 0.2857 (tttt) cc_final: 0.2244 (mtpt) REVERT: Q 418 PHE cc_start: 0.8125 (OUTLIER) cc_final: 0.7770 (m-10) REVERT: Q 424 TRP cc_start: 0.8124 (OUTLIER) cc_final: 0.7254 (p90) REVERT: Q 441 THR cc_start: 0.8675 (m) cc_final: 0.8449 (p) REVERT: R 70 CYS cc_start: 0.6896 (m) cc_final: 0.6591 (m) REVERT: R 418 PHE cc_start: 0.8379 (OUTLIER) cc_final: 0.8035 (m-80) REVERT: R 469 HIS cc_start: 0.7774 (OUTLIER) cc_final: 0.7284 (m90) REVERT: S 413 ILE cc_start: 0.9050 (OUTLIER) cc_final: 0.8833 (tt) REVERT: T 108 ASP cc_start: 0.2776 (OUTLIER) cc_final: 0.2211 (m-30) REVERT: T 441 THR cc_start: 0.8663 (m) cc_final: 0.8337 (p) REVERT: T 467 LYS cc_start: 0.8337 (tttt) cc_final: 0.8040 (mtpp) REVERT: T 469 HIS cc_start: 0.8093 (OUTLIER) cc_final: 0.7501 (m90) REVERT: U 274 SER cc_start: 0.9048 (m) cc_final: 0.8533 (t) REVERT: U 327 ARG cc_start: 0.5372 (OUTLIER) cc_final: 0.5015 (ppt170) REVERT: U 329 SER cc_start: 0.7541 (t) cc_final: 0.7325 (p) REVERT: U 418 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.7563 (m-10) REVERT: a 193 GLU cc_start: 0.8732 (OUTLIER) cc_final: 0.8432 (tp30) REVERT: b 383 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8430 (tt) REVERT: b 453 MET cc_start: 0.8188 (mtm) cc_final: 0.7673 (ptp) REVERT: d 40 ILE cc_start: 0.7320 (mm) cc_final: 0.7073 (mm) REVERT: d 329 SER cc_start: 0.7852 (OUTLIER) cc_final: 0.7255 (p) REVERT: d 413 ILE cc_start: 0.9146 (OUTLIER) cc_final: 0.8903 (tt) REVERT: e 70 CYS cc_start: 0.6599 (m) cc_final: 0.6350 (m) REVERT: f 145 MET cc_start: 0.8956 (tpp) cc_final: 0.8427 (tpp) REVERT: f 219 SER cc_start: 0.8919 (m) cc_final: 0.8670 (t) REVERT: f 329 SER cc_start: 0.8222 (OUTLIER) cc_final: 0.7835 (p) REVERT: f 418 PHE cc_start: 0.8749 (OUTLIER) cc_final: 0.7888 (m-80) REVERT: f 424 TRP cc_start: 0.8075 (p90) cc_final: 0.7794 (p90) REVERT: g 418 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.7463 (m-10) outliers start: 362 outliers final: 251 residues processed: 1003 average time/residue: 0.8312 time to fit residues: 1480.3597 Evaluate side-chains 921 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 633 time to evaluate : 8.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 379 ILE Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 269 CYS Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 383 LEU Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 267 VAL Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 333 LEU Chi-restraints excluded: chain D residue 339 MET Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 234 ASP Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 269 CYS Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 327 ARG Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 448 CYS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 138 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 234 ASP Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 356 GLU Chi-restraints excluded: chain G residue 444 LYS Chi-restraints excluded: chain G residue 453 MET Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 216 THR Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 323 VAL Chi-restraints excluded: chain J residue 418 PHE Chi-restraints excluded: chain J residue 424 TRP Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 279 ILE Chi-restraints excluded: chain K residue 309 ARG Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 396 LEU Chi-restraints excluded: chain K residue 413 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 282 LEU Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 396 LEU Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain L residue 448 CYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 116 TRP Chi-restraints excluded: chain M residue 157 HIS Chi-restraints excluded: chain M residue 211 VAL Chi-restraints excluded: chain M residue 216 THR Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 282 LEU Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 TRP Chi-restraints excluded: chain N residue 182 ILE Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 103 TYR Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 216 THR Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 313 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 356 GLU Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 434 ILE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain P residue 434 ILE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 323 VAL Chi-restraints excluded: chain Q residue 355 THR Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain Q residue 469 HIS Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 269 CYS Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 469 HIS Chi-restraints excluded: chain S residue 55 ASP Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 157 HIS Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 294 CYS Chi-restraints excluded: chain S residue 333 LEU Chi-restraints excluded: chain S residue 413 ILE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 157 HIS Chi-restraints excluded: chain T residue 216 THR Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 356 GLU Chi-restraints excluded: chain T residue 359 THR Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain T residue 469 HIS Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 327 ARG Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 441 THR Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain a residue 355 THR Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 323 VAL Chi-restraints excluded: chain b residue 383 LEU Chi-restraints excluded: chain b residue 396 LEU Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 157 HIS Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain c residue 323 VAL Chi-restraints excluded: chain c residue 327 ARG Chi-restraints excluded: chain c residue 355 THR Chi-restraints excluded: chain c residue 379 ILE Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 142 MET Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 316 MET Chi-restraints excluded: chain d residue 329 SER Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 408 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 267 VAL Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain e residue 413 ILE Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 395 LEU Chi-restraints excluded: chain f residue 418 PHE Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 234 ASP Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 396 LEU Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 80 VAL Chi-restraints excluded: chain h residue 157 HIS Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain h residue 434 ILE Chi-restraints excluded: chain i residue 41 GLU Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 179 VAL Chi-restraints excluded: chain i residue 216 THR Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1147 optimal weight: 3.9990 chunk 134 optimal weight: 8.9990 chunk 678 optimal weight: 2.9990 chunk 869 optimal weight: 10.0000 chunk 673 optimal weight: 8.9990 chunk 1001 optimal weight: 9.9990 chunk 664 optimal weight: 10.0000 chunk 1185 optimal weight: 9.9990 chunk 741 optimal weight: 4.9990 chunk 722 optimal weight: 20.0000 chunk 547 optimal weight: 5.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS B 314 ASN D 363 GLN E 157 HIS F 157 HIS J 157 HIS J 176 ASN K 157 HIS L 176 ASN M 157 HIS M 363 GLN P 176 ASN Q 157 HIS R 166 HIS R 176 ASN R 363 GLN S 157 HIS ** S 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 150 ASN T 157 HIS b 166 HIS c 157 HIS c 176 ASN ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 166 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS f 157 HIS g 166 HIS g 176 ASN h 157 HIS i 157 HIS Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.4720 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 102060 Z= 0.270 Angle : 0.628 10.467 138210 Z= 0.322 Chirality : 0.045 0.221 14790 Planarity : 0.004 0.049 17670 Dihedral : 5.286 30.868 13532 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 9.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.28 % Favored : 90.72 % Rotamer: Outliers : 3.23 % Allowed : 12.60 % Favored : 84.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.87 (0.07), residues: 12390 helix: -1.24 (0.11), residues: 2370 sheet: -0.95 (0.10), residues: 2940 loop : -2.68 (0.07), residues: 7080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.002 TRP e 424 HIS 0.006 0.001 HIS B 157 PHE 0.018 0.001 PHE d 79 TYR 0.014 0.001 TYR D 292 ARG 0.008 0.000 ARG U 38 *********************** 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 1049 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 695 time to evaluate : 9.084 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7236 (mpp-170) cc_final: 0.6900 (mtm180) REVERT: A 40 ILE cc_start: 0.8222 (OUTLIER) cc_final: 0.7937 (mm) REVERT: A 147 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7663 (t70) REVERT: B 108 ASP cc_start: 0.3163 (OUTLIER) cc_final: 0.2613 (m-30) REVERT: B 469 HIS cc_start: 0.7317 (OUTLIER) cc_final: 0.6754 (m90) REVERT: C 418 PHE cc_start: 0.8559 (OUTLIER) cc_final: 0.7861 (m-80) REVERT: C 452 LYS cc_start: 0.7423 (mttt) cc_final: 0.7136 (mtpt) REVERT: D 94 TRP cc_start: 0.8619 (p-90) cc_final: 0.8016 (p-90) REVERT: D 418 PHE cc_start: 0.8504 (OUTLIER) cc_final: 0.7779 (m-10) REVERT: E 108 ASP cc_start: 0.3279 (OUTLIER) cc_final: 0.2844 (m-30) REVERT: E 242 PHE cc_start: 0.8226 (p90) cc_final: 0.7794 (p90) REVERT: E 282 LEU cc_start: 0.8611 (OUTLIER) cc_final: 0.8334 (mp) REVERT: F 467 LYS cc_start: 0.8469 (tttt) cc_final: 0.8220 (mtpp) REVERT: G 356 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6344 (pp20) REVERT: G 385 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7589 (tm-30) REVERT: G 452 LYS cc_start: 0.7399 (mttt) cc_final: 0.6899 (mtpt) REVERT: H 210 ASP cc_start: 0.8303 (OUTLIER) cc_final: 0.7933 (p0) REVERT: H 452 LYS cc_start: 0.2839 (tttp) cc_final: 0.1915 (mtpt) REVERT: I 418 PHE cc_start: 0.8881 (OUTLIER) cc_final: 0.7585 (m-10) REVERT: J 318 TYR cc_start: 0.8498 (t80) cc_final: 0.7919 (t80) REVERT: J 424 TRP cc_start: 0.8056 (OUTLIER) cc_final: 0.6853 (p90) REVERT: K 452 LYS cc_start: 0.6566 (tttt) cc_final: 0.6342 (tttm) REVERT: L 150 ASN cc_start: 0.8641 (t0) cc_final: 0.7682 (t0) REVERT: L 356 GLU cc_start: 0.7156 (OUTLIER) cc_final: 0.6657 (pp20) REVERT: M 116 TRP cc_start: 0.7792 (OUTLIER) cc_final: 0.7117 (m100) REVERT: M 318 TYR cc_start: 0.8764 (t80) cc_final: 0.8362 (t80) REVERT: M 356 GLU cc_start: 0.6853 (OUTLIER) cc_final: 0.6264 (pp20) REVERT: M 469 HIS cc_start: 0.7306 (m90) cc_final: 0.6668 (m90) REVERT: N 116 TRP cc_start: 0.8310 (OUTLIER) cc_final: 0.7967 (m-10) REVERT: N 309 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.7755 (ptp90) REVERT: N 396 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8822 (tt) REVERT: N 400 VAL cc_start: 0.9135 (t) cc_final: 0.8893 (p) REVERT: O 38 ARG cc_start: 0.6987 (mpp-170) cc_final: 0.6683 (mtm180) REVERT: O 356 GLU cc_start: 0.7016 (OUTLIER) cc_final: 0.6753 (pp20) REVERT: O 418 PHE cc_start: 0.8420 (OUTLIER) cc_final: 0.7519 (m-10) REVERT: O 424 TRP cc_start: 0.7934 (OUTLIER) cc_final: 0.6808 (p90) REVERT: O 453 MET cc_start: 0.8175 (mtm) cc_final: 0.7904 (ptp) REVERT: O 469 HIS cc_start: 0.7651 (OUTLIER) cc_final: 0.7390 (t-90) REVERT: P 316 MET cc_start: 0.8712 (ttp) cc_final: 0.8273 (ttt) REVERT: P 418 PHE cc_start: 0.8228 (OUTLIER) cc_final: 0.7929 (m-10) REVERT: P 452 LYS cc_start: 0.2840 (tttt) cc_final: 0.2221 (mtpt) REVERT: Q 418 PHE cc_start: 0.8096 (OUTLIER) cc_final: 0.7768 (m-10) REVERT: Q 424 TRP cc_start: 0.8096 (OUTLIER) cc_final: 0.7238 (p90) REVERT: R 70 CYS cc_start: 0.6897 (m) cc_final: 0.6597 (m) REVERT: R 418 PHE cc_start: 0.8330 (OUTLIER) cc_final: 0.8064 (m-80) REVERT: R 469 HIS cc_start: 0.7729 (OUTLIER) cc_final: 0.7161 (m90) REVERT: S 413 ILE cc_start: 0.9039 (OUTLIER) cc_final: 0.8834 (tt) REVERT: T 108 ASP cc_start: 0.2733 (OUTLIER) cc_final: 0.2207 (m-30) REVERT: T 441 THR cc_start: 0.8675 (m) cc_final: 0.8406 (p) REVERT: T 467 LYS cc_start: 0.8323 (tttt) cc_final: 0.8032 (mtpp) REVERT: T 469 HIS cc_start: 0.7987 (OUTLIER) cc_final: 0.7371 (m90) REVERT: U 418 PHE cc_start: 0.8258 (OUTLIER) cc_final: 0.7465 (m-10) REVERT: b 383 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8400 (tt) REVERT: c 452 LYS cc_start: 0.6725 (tttt) cc_final: 0.5694 (tttt) REVERT: c 453 MET cc_start: 0.7685 (ptp) cc_final: 0.7428 (pmm) REVERT: d 40 ILE cc_start: 0.7333 (mm) cc_final: 0.7125 (mm) REVERT: d 329 SER cc_start: 0.7789 (OUTLIER) cc_final: 0.7191 (p) REVERT: d 413 ILE cc_start: 0.9132 (OUTLIER) cc_final: 0.8927 (tt) REVERT: e 70 CYS cc_start: 0.6587 (m) cc_final: 0.6345 (m) REVERT: e 453 MET cc_start: 0.6818 (ptp) cc_final: 0.6478 (ptp) REVERT: f 219 SER cc_start: 0.8915 (m) cc_final: 0.8672 (t) REVERT: f 329 SER cc_start: 0.8220 (OUTLIER) cc_final: 0.7847 (p) REVERT: f 418 PHE cc_start: 0.8661 (OUTLIER) cc_final: 0.7926 (m-80) REVERT: f 424 TRP cc_start: 0.8035 (p90) cc_final: 0.7833 (p90) REVERT: g 418 PHE cc_start: 0.8502 (OUTLIER) cc_final: 0.7471 (m-10) REVERT: g 424 TRP cc_start: 0.8420 (OUTLIER) cc_final: 0.7337 (p90) REVERT: h 157 HIS cc_start: 0.7608 (OUTLIER) cc_final: 0.6665 (t70) REVERT: h 453 MET cc_start: 0.8334 (mtm) cc_final: 0.7963 (ptp) outliers start: 354 outliers final: 255 residues processed: 990 average time/residue: 0.8300 time to fit residues: 1464.3591 Evaluate side-chains 929 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 635 time to evaluate : 8.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 419 SER Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 157 HIS Chi-restraints excluded: chain B residue 177 LYS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 219 SER Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 269 CYS Chi-restraints excluded: chain B residue 279 ILE Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 102 LEU Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 383 LEU Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 333 LEU Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 157 HIS Chi-restraints excluded: chain E residue 234 ASP Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 269 CYS Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 327 ARG Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 448 CYS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 142 MET Chi-restraints excluded: chain F residue 157 HIS Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 138 VAL Chi-restraints excluded: chain G residue 157 HIS Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 234 ASP Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 356 GLU Chi-restraints excluded: chain H residue 66 SER Chi-restraints excluded: chain H residue 90 MET Chi-restraints excluded: chain H residue 210 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 355 THR Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 216 THR Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 157 HIS Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 216 THR Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 313 CYS Chi-restraints excluded: chain J residue 323 VAL Chi-restraints excluded: chain J residue 424 TRP Chi-restraints excluded: chain K residue 103 TYR Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 157 HIS Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 279 ILE Chi-restraints excluded: chain K residue 309 ARG Chi-restraints excluded: chain K residue 359 THR Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 396 LEU Chi-restraints excluded: chain K residue 413 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain L residue 112 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 396 LEU Chi-restraints excluded: chain L residue 434 ILE Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain L residue 448 CYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 116 TRP Chi-restraints excluded: chain M residue 142 MET Chi-restraints excluded: chain M residue 157 HIS Chi-restraints excluded: chain M residue 211 VAL Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 282 LEU Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 383 LEU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 103 TYR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 116 TRP Chi-restraints excluded: chain N residue 147 ASP Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 355 THR Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 103 TYR Chi-restraints excluded: chain O residue 111 VAL Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 216 THR Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 356 GLU Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 424 TRP Chi-restraints excluded: chain O residue 434 ILE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain P residue 434 ILE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 157 HIS Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 271 HIS Chi-restraints excluded: chain Q residue 279 ILE Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 323 VAL Chi-restraints excluded: chain Q residue 418 PHE Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain Q residue 469 HIS Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain R residue 413 ILE Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 469 HIS Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 157 HIS Chi-restraints excluded: chain S residue 216 THR Chi-restraints excluded: chain S residue 266 LEU Chi-restraints excluded: chain S residue 269 CYS Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 294 CYS Chi-restraints excluded: chain S residue 413 ILE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 157 HIS Chi-restraints excluded: chain T residue 216 THR Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 279 ILE Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 356 GLU Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain T residue 469 HIS Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 216 THR Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 441 THR Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 157 HIS Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain a residue 355 THR Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 216 THR Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 266 LEU Chi-restraints excluded: chain b residue 323 VAL Chi-restraints excluded: chain b residue 355 THR Chi-restraints excluded: chain b residue 383 LEU Chi-restraints excluded: chain b residue 396 LEU Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 157 HIS Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain c residue 323 VAL Chi-restraints excluded: chain c residue 355 THR Chi-restraints excluded: chain c residue 379 ILE Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 316 MET Chi-restraints excluded: chain d residue 329 SER Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 413 ILE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 267 VAL Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain e residue 383 LEU Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 157 HIS Chi-restraints excluded: chain f residue 269 CYS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 395 LEU Chi-restraints excluded: chain f residue 418 PHE Chi-restraints excluded: chain f residue 450 ARG Chi-restraints excluded: chain f residue 469 HIS Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 234 ASP Chi-restraints excluded: chain g residue 269 CYS Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 396 LEU Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 424 TRP Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 157 HIS Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain h residue 434 ILE Chi-restraints excluded: chain i residue 41 GLU Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 126 VAL Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 157 HIS Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 733 optimal weight: 6.9990 chunk 473 optimal weight: 10.0000 chunk 708 optimal weight: 2.9990 chunk 357 optimal weight: 9.9990 chunk 232 optimal weight: 20.0000 chunk 229 optimal weight: 8.9990 chunk 753 optimal weight: 0.3980 chunk 807 optimal weight: 0.0370 chunk 586 optimal weight: 20.0000 chunk 110 optimal weight: 0.9980 chunk 931 optimal weight: 5.9990 overall best weight: 2.0862 ------------------------------------------------------------------------------- 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 B 176 ASN B 314 ASN C 157 HIS C 265 GLN D 157 HIS D 176 ASN E 157 HIS F 157 HIS F 176 ASN G 166 HIS H 110 ASN I 166 HIS I 176 ASN I 314 ASN J 157 HIS J 314 ASN K 157 HIS K 176 ASN K 213 HIS L 157 HIS M 157 HIS N 157 HIS O 157 HIS O 176 ASN P 157 HIS Q 157 HIS Q 265 GLN R 265 GLN S 157 HIS S 176 ASN T 150 ASN T 157 HIS U 157 HIS U 176 ASN a 176 ASN a 314 ASN b 157 HIS b 176 ASN c 157 HIS c 314 ASN d 176 ASN ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS e 176 ASN f 157 HIS f 166 HIS f 213 HIS h 157 HIS i 157 HIS Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.4749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 102060 Z= 0.166 Angle : 0.583 11.079 138210 Z= 0.296 Chirality : 0.043 0.220 14790 Planarity : 0.004 0.054 17670 Dihedral : 4.838 30.099 13532 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 2.39 % Allowed : 13.84 % Favored : 83.77 % 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: -2.45 (0.07), residues: 12390 helix: -0.81 (0.11), residues: 2370 sheet: -0.55 (0.10), residues: 2910 loop : -2.50 (0.07), residues: 7110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP e 424 HIS 0.010 0.001 HIS S 157 PHE 0.013 0.001 PHE d 79 TYR 0.016 0.001 TYR F 318 ARG 0.006 0.000 ARG U 38 *********************** 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 1022 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 760 time to evaluate : 8.747 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7177 (mpp-170) cc_final: 0.6867 (mtm180) REVERT: A 40 ILE cc_start: 0.8193 (OUTLIER) cc_final: 0.7986 (mm) REVERT: A 147 ASP cc_start: 0.8031 (OUTLIER) cc_final: 0.7622 (t70) REVERT: A 150 ASN cc_start: 0.8321 (t0) cc_final: 0.8037 (t0) REVERT: B 108 ASP cc_start: 0.3235 (OUTLIER) cc_final: 0.2722 (m-30) REVERT: B 142 MET cc_start: 0.8070 (mmm) cc_final: 0.7849 (mtm) REVERT: B 424 TRP cc_start: 0.7970 (p90) cc_final: 0.7330 (p90) REVERT: B 469 HIS cc_start: 0.7199 (OUTLIER) cc_final: 0.6611 (m90) REVERT: C 418 PHE cc_start: 0.8479 (OUTLIER) cc_final: 0.7732 (m-80) REVERT: C 452 LYS cc_start: 0.7437 (mttt) cc_final: 0.7168 (mtpt) REVERT: D 94 TRP cc_start: 0.8551 (p-90) cc_final: 0.7878 (p-90) REVERT: D 418 PHE cc_start: 0.8402 (OUTLIER) cc_final: 0.7669 (m-10) REVERT: D 441 THR cc_start: 0.8479 (m) cc_final: 0.8091 (p) REVERT: E 108 ASP cc_start: 0.3136 (t0) cc_final: 0.2752 (m-30) REVERT: E 282 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8280 (mp) REVERT: E 339 MET cc_start: 0.6781 (mmt) cc_final: 0.6395 (mmt) REVERT: E 424 TRP cc_start: 0.7714 (p90) cc_final: 0.7240 (p90) REVERT: F 467 LYS cc_start: 0.8434 (tttt) cc_final: 0.8159 (mtpp) REVERT: G 385 GLU cc_start: 0.7929 (tm-30) cc_final: 0.7628 (tm-30) REVERT: G 452 LYS cc_start: 0.7335 (mttt) cc_final: 0.6831 (mtpt) REVERT: H 210 ASP cc_start: 0.8301 (OUTLIER) cc_final: 0.7890 (p0) REVERT: H 316 MET cc_start: 0.8816 (tmm) cc_final: 0.8566 (ttp) REVERT: H 452 LYS cc_start: 0.2692 (tttp) cc_final: 0.1755 (mtpt) REVERT: I 418 PHE cc_start: 0.8858 (OUTLIER) cc_final: 0.7662 (m-10) REVERT: J 38 ARG cc_start: 0.7099 (mpp-170) cc_final: 0.6779 (mtm180) REVERT: J 318 TYR cc_start: 0.8433 (t80) cc_final: 0.8004 (t80) REVERT: K 469 HIS cc_start: 0.7732 (OUTLIER) cc_final: 0.7515 (m90) REVERT: L 150 ASN cc_start: 0.8619 (t0) cc_final: 0.7673 (t0) REVERT: L 356 GLU cc_start: 0.7105 (OUTLIER) cc_final: 0.6648 (pp20) REVERT: M 318 TYR cc_start: 0.8724 (t80) cc_final: 0.8310 (t80) REVERT: M 413 ILE cc_start: 0.9112 (OUTLIER) cc_final: 0.8907 (tt) REVERT: N 400 VAL cc_start: 0.9122 (t) cc_final: 0.8888 (p) REVERT: O 418 PHE cc_start: 0.8362 (OUTLIER) cc_final: 0.7449 (m-10) REVERT: O 469 HIS cc_start: 0.7708 (OUTLIER) cc_final: 0.7440 (t-90) REVERT: P 316 MET cc_start: 0.8733 (ttp) cc_final: 0.8325 (ttt) REVERT: P 418 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7937 (m-10) REVERT: P 424 TRP cc_start: 0.8010 (OUTLIER) cc_final: 0.7599 (p90) REVERT: P 452 LYS cc_start: 0.2913 (tttt) cc_final: 0.2254 (tttt) REVERT: R 70 CYS cc_start: 0.6953 (m) cc_final: 0.6590 (m) REVERT: R 418 PHE cc_start: 0.8349 (OUTLIER) cc_final: 0.8134 (m-80) REVERT: R 469 HIS cc_start: 0.7656 (OUTLIER) cc_final: 0.7047 (m90) REVERT: T 108 ASP cc_start: 0.2738 (OUTLIER) cc_final: 0.2152 (m-30) REVERT: T 441 THR cc_start: 0.8632 (m) cc_final: 0.8403 (p) REVERT: T 467 LYS cc_start: 0.8252 (tttt) cc_final: 0.7965 (mtpp) REVERT: T 469 HIS cc_start: 0.7963 (OUTLIER) cc_final: 0.7345 (m90) REVERT: U 418 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7494 (m-10) REVERT: U 453 MET cc_start: 0.8089 (ptp) cc_final: 0.7733 (pmm) REVERT: b 383 LEU cc_start: 0.8624 (OUTLIER) cc_final: 0.8348 (tt) REVERT: b 453 MET cc_start: 0.8153 (mtm) cc_final: 0.7932 (ptp) REVERT: c 452 LYS cc_start: 0.6536 (tttt) cc_final: 0.5530 (tttt) REVERT: c 453 MET cc_start: 0.7620 (ptp) cc_final: 0.7398 (pmm) REVERT: f 219 SER cc_start: 0.8879 (m) cc_final: 0.8642 (t) REVERT: f 329 SER cc_start: 0.8128 (OUTLIER) cc_final: 0.7752 (p) REVERT: f 418 PHE cc_start: 0.8649 (OUTLIER) cc_final: 0.7901 (m-80) REVERT: g 396 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9089 (mt) REVERT: g 418 PHE cc_start: 0.8443 (OUTLIER) cc_final: 0.7452 (m-10) REVERT: h 157 HIS cc_start: 0.7396 (OUTLIER) cc_final: 0.7004 (t70) REVERT: h 453 MET cc_start: 0.8213 (mtm) cc_final: 0.7988 (ptp) outliers start: 262 outliers final: 187 residues processed: 989 average time/residue: 0.8214 time to fit residues: 1446.8078 Evaluate side-chains 888 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 674 time to evaluate : 8.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 157 HIS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 157 HIS Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 157 HIS Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 448 CYS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 157 HIS Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain G residue 418 PHE Chi-restraints excluded: chain H residue 210 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 267 VAL Chi-restraints excluded: chain H residue 269 CYS Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 157 HIS Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain J residue 418 PHE Chi-restraints excluded: chain K residue 103 TYR Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 157 HIS Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain K residue 469 HIS Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 434 ILE Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain L residue 448 CYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 157 HIS Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 103 TYR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 147 ASP Chi-restraints excluded: chain N residue 157 HIS Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 103 TYR Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 157 HIS Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 424 TRP Chi-restraints excluded: chain O residue 434 ILE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 157 HIS Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain P residue 424 TRP Chi-restraints excluded: chain P residue 434 ILE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 157 HIS Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 271 HIS Chi-restraints excluded: chain Q residue 274 SER Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain Q residue 469 HIS Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 469 HIS Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 147 ASP Chi-restraints excluded: chain S residue 157 HIS Chi-restraints excluded: chain S residue 294 CYS Chi-restraints excluded: chain S residue 418 PHE Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 157 HIS Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain T residue 469 HIS Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 157 HIS Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 441 THR Chi-restraints excluded: chain a residue 157 HIS Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 133 LEU Chi-restraints excluded: chain b residue 157 HIS Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 327 ARG Chi-restraints excluded: chain b residue 355 THR Chi-restraints excluded: chain b residue 383 LEU Chi-restraints excluded: chain b residue 396 LEU Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 418 PHE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 157 HIS Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 157 HIS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 368 SER Chi-restraints excluded: chain f residue 418 PHE Chi-restraints excluded: chain f residue 450 ARG Chi-restraints excluded: chain f residue 469 HIS Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 396 LEU Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 157 HIS Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain i residue 41 GLU Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 157 HIS Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER 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: 10.0000 chunk 1036 optimal weight: 0.7980 chunk 1104 optimal weight: 6.9990 chunk 664 optimal weight: 10.0000 chunk 481 optimal weight: 20.0000 chunk 867 optimal weight: 10.0000 chunk 339 optimal weight: 9.9990 chunk 998 optimal weight: 30.0000 chunk 1044 optimal weight: 7.9990 chunk 1100 optimal weight: 6.9990 overall best weight: 6.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS B 176 ASN C 157 HIS D 157 HIS D 176 ASN E 157 HIS E 314 ASN F 157 HIS F 176 ASN G 166 HIS H 166 HIS I 166 HIS I 314 ASN J 157 HIS K 157 HIS K 176 ASN L 157 HIS M 157 HIS M 363 GLN N 157 HIS O 157 HIS O 176 ASN P 157 HIS ** Q 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 363 GLN S 157 HIS S 314 ASN T 150 ASN T 157 HIS T 238 ASN T 314 ASN U 157 HIS U 176 ASN a 238 ASN b 157 HIS c 157 HIS c 314 ASN ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 176 ASN e 157 HIS e 176 ASN f 157 HIS f 166 HIS g 176 ASN h 157 HIS i 157 HIS Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.4874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 102060 Z= 0.311 Angle : 0.648 12.406 138210 Z= 0.330 Chirality : 0.045 0.223 14790 Planarity : 0.005 0.055 17670 Dihedral : 5.132 30.180 13532 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 10.17 Ramachandran Plot: Outliers : 0.01 % Allowed : 10.41 % Favored : 89.58 % Rotamer: Outliers : 2.60 % Allowed : 13.89 % Favored : 83.51 % 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: -1.00 (0.11), residues: 2370 sheet: -0.83 (0.10), residues: 3090 loop : -2.52 (0.07), residues: 6930 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.088 0.003 TRP b 424 HIS 0.014 0.001 HIS O 157 PHE 0.013 0.001 PHE d 79 TYR 0.021 0.002 TYR e 161 ARG 0.007 0.001 ARG Q 38 *********************** 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 981 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 696 time to evaluate : 8.755 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7230 (mpp-170) cc_final: 0.6869 (mtm180) REVERT: A 40 ILE cc_start: 0.8237 (OUTLIER) cc_final: 0.8020 (mm) REVERT: A 147 ASP cc_start: 0.8115 (OUTLIER) cc_final: 0.7718 (t70) REVERT: B 108 ASP cc_start: 0.3461 (OUTLIER) cc_final: 0.2887 (m-30) REVERT: B 142 MET cc_start: 0.8262 (mmm) cc_final: 0.7924 (mtm) REVERT: B 469 HIS cc_start: 0.7263 (OUTLIER) cc_final: 0.6715 (m90) REVERT: C 418 PHE cc_start: 0.8550 (OUTLIER) cc_final: 0.7808 (m-80) REVERT: C 452 LYS cc_start: 0.7523 (mttt) cc_final: 0.7042 (mtpt) REVERT: D 94 TRP cc_start: 0.8634 (p-90) cc_final: 0.8023 (p-90) REVERT: D 418 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.7762 (m-10) REVERT: E 108 ASP cc_start: 0.3213 (OUTLIER) cc_final: 0.2814 (m-30) REVERT: E 282 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8299 (mp) REVERT: E 339 MET cc_start: 0.6817 (mmt) cc_final: 0.6440 (mmt) REVERT: G 385 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7597 (tm-30) REVERT: G 452 LYS cc_start: 0.7325 (mttt) cc_final: 0.6694 (mtpt) REVERT: H 210 ASP cc_start: 0.8297 (OUTLIER) cc_final: 0.7901 (p0) REVERT: H 452 LYS cc_start: 0.2575 (tttp) cc_final: 0.1559 (mtpt) REVERT: I 331 MET cc_start: 0.8800 (mmt) cc_final: 0.8578 (mmt) REVERT: I 418 PHE cc_start: 0.8901 (OUTLIER) cc_final: 0.7637 (m-10) REVERT: J 318 TYR cc_start: 0.8533 (t80) cc_final: 0.7890 (t80) REVERT: L 150 ASN cc_start: 0.8664 (t0) cc_final: 0.7707 (t0) REVERT: L 356 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6653 (pp20) REVERT: M 318 TYR cc_start: 0.8837 (t80) cc_final: 0.8333 (t80) REVERT: M 356 GLU cc_start: 0.6933 (OUTLIER) cc_final: 0.6296 (pp20) REVERT: N 396 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8836 (tt) REVERT: O 356 GLU cc_start: 0.6976 (OUTLIER) cc_final: 0.6716 (pp20) REVERT: O 418 PHE cc_start: 0.8418 (OUTLIER) cc_final: 0.7476 (m-10) REVERT: O 469 HIS cc_start: 0.7686 (OUTLIER) cc_final: 0.7430 (t-90) REVERT: P 142 MET cc_start: 0.8217 (mmm) cc_final: 0.7985 (mtm) REVERT: P 316 MET cc_start: 0.8730 (ttp) cc_final: 0.8328 (ttt) REVERT: P 418 PHE cc_start: 0.8235 (OUTLIER) cc_final: 0.7939 (m-10) REVERT: P 424 TRP cc_start: 0.8030 (OUTLIER) cc_final: 0.7450 (p90) REVERT: P 452 LYS cc_start: 0.2840 (tttt) cc_final: 0.2231 (mtpt) REVERT: Q 424 TRP cc_start: 0.8110 (OUTLIER) cc_final: 0.7259 (p90) REVERT: R 70 CYS cc_start: 0.6867 (m) cc_final: 0.6587 (m) REVERT: R 418 PHE cc_start: 0.8333 (OUTLIER) cc_final: 0.8090 (m-80) REVERT: R 453 MET cc_start: 0.6121 (OUTLIER) cc_final: 0.5776 (ptp) REVERT: R 469 HIS cc_start: 0.7669 (OUTLIER) cc_final: 0.7073 (m90) REVERT: S 383 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8313 (tt) REVERT: T 108 ASP cc_start: 0.2856 (OUTLIER) cc_final: 0.2353 (m-30) REVERT: T 467 LYS cc_start: 0.8324 (tttt) cc_final: 0.8028 (mtpp) REVERT: T 469 HIS cc_start: 0.7982 (m90) cc_final: 0.7387 (m90) REVERT: U 418 PHE cc_start: 0.8249 (OUTLIER) cc_final: 0.7519 (m-10) REVERT: U 453 MET cc_start: 0.8159 (ptp) cc_final: 0.7784 (pmm) REVERT: a 238 ASN cc_start: 0.8372 (OUTLIER) cc_final: 0.8127 (t0) REVERT: b 383 LEU cc_start: 0.8700 (OUTLIER) cc_final: 0.8388 (tt) REVERT: b 453 MET cc_start: 0.8226 (mtm) cc_final: 0.7945 (ptp) REVERT: c 453 MET cc_start: 0.7563 (ptp) cc_final: 0.7312 (pmm) REVERT: d 329 SER cc_start: 0.7905 (OUTLIER) cc_final: 0.7327 (p) REVERT: f 219 SER cc_start: 0.8904 (m) cc_final: 0.8671 (t) REVERT: f 329 SER cc_start: 0.8202 (OUTLIER) cc_final: 0.7863 (p) REVERT: f 418 PHE cc_start: 0.8663 (OUTLIER) cc_final: 0.7895 (m-80) REVERT: g 418 PHE cc_start: 0.8517 (OUTLIER) cc_final: 0.7530 (m-10) REVERT: g 424 TRP cc_start: 0.8195 (OUTLIER) cc_final: 0.7113 (p90) REVERT: g 452 LYS cc_start: 0.7464 (mttt) cc_final: 0.7183 (mtpt) REVERT: h 157 HIS cc_start: 0.7489 (OUTLIER) cc_final: 0.7044 (t70) outliers start: 285 outliers final: 219 residues processed: 938 average time/residue: 0.8664 time to fit residues: 1452.7673 Evaluate side-chains 917 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 665 time to evaluate : 8.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 157 HIS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain B residue 469 HIS Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 157 HIS Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 339 MET Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 157 HIS Chi-restraints excluded: chain E residue 209 VAL Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 327 ARG Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 448 CYS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 157 HIS Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 234 ASP Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 157 HIS Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain H residue 90 MET Chi-restraints excluded: chain H residue 210 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 269 CYS Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 216 THR Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain I residue 434 ILE Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 157 HIS Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 157 HIS Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain K residue 434 ILE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 157 HIS Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 383 LEU Chi-restraints excluded: chain L residue 434 ILE Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain L residue 448 CYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 142 MET Chi-restraints excluded: chain M residue 157 HIS Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 356 GLU Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 103 TYR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 157 HIS Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 103 TYR Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 157 HIS Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 313 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 356 GLU Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 424 TRP Chi-restraints excluded: chain O residue 434 ILE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 157 HIS Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain P residue 333 LEU Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain P residue 424 TRP Chi-restraints excluded: chain P residue 434 ILE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 271 HIS Chi-restraints excluded: chain Q residue 274 SER Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain Q residue 434 ILE Chi-restraints excluded: chain Q residue 469 HIS Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 329 SER Chi-restraints excluded: chain R residue 333 LEU Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 453 MET Chi-restraints excluded: chain R residue 469 HIS Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 157 HIS Chi-restraints excluded: chain S residue 294 CYS Chi-restraints excluded: chain S residue 383 LEU Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 157 HIS Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 333 LEU Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 157 HIS Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 398 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 441 THR Chi-restraints excluded: chain a residue 116 TRP Chi-restraints excluded: chain a residue 157 HIS Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 238 ASN Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 138 VAL Chi-restraints excluded: chain b residue 157 HIS Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 327 ARG Chi-restraints excluded: chain b residue 355 THR Chi-restraints excluded: chain b residue 383 LEU Chi-restraints excluded: chain b residue 396 LEU Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 116 TRP Chi-restraints excluded: chain c residue 157 HIS Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 329 SER Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 395 LEU Chi-restraints excluded: chain d residue 418 PHE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 157 HIS Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 282 LEU Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 157 HIS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 368 SER Chi-restraints excluded: chain f residue 418 PHE Chi-restraints excluded: chain f residue 450 ARG Chi-restraints excluded: chain f residue 469 HIS Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 396 LEU Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 424 TRP Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 157 HIS Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain h residue 434 ILE Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 157 HIS Chi-restraints excluded: chain i residue 179 VAL Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 725 optimal weight: 0.9990 chunk 1168 optimal weight: 9.9990 chunk 713 optimal weight: 20.0000 chunk 554 optimal weight: 8.9990 chunk 812 optimal weight: 8.9990 chunk 1225 optimal weight: 8.9990 chunk 1127 optimal weight: 9.9990 chunk 975 optimal weight: 5.9990 chunk 101 optimal weight: 20.0000 chunk 753 optimal weight: 0.9980 chunk 598 optimal weight: 5.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS C 157 HIS D 157 HIS E 157 HIS F 157 HIS ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 157 HIS I 166 HIS J 157 HIS K 157 HIS L 157 HIS M 157 HIS M 363 GLN N 157 HIS O 157 HIS P 157 HIS Q 157 HIS R 363 GLN S 157 HIS T 150 ASN T 157 HIS U 157 HIS a 238 ASN b 157 HIS b 457 GLN c 157 HIS ** d 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 166 HIS ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS f 157 HIS g 157 HIS h 157 HIS i 157 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.4900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 102060 Z= 0.240 Angle : 0.621 12.137 138210 Z= 0.314 Chirality : 0.044 0.229 14790 Planarity : 0.004 0.044 17670 Dihedral : 5.039 30.145 13532 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 9.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.08 % Favored : 91.92 % Rotamer: Outliers : 2.30 % Allowed : 14.31 % Favored : 83.39 % 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: -2.56 (0.07), residues: 12390 helix: -0.93 (0.11), residues: 2370 sheet: -0.81 (0.10), residues: 2940 loop : -2.47 (0.07), residues: 7080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.002 TRP b 424 HIS 0.008 0.001 HIS U 157 PHE 0.014 0.001 PHE H 242 TYR 0.015 0.001 TYR f 103 ARG 0.008 0.000 ARG Q 38 ********************** 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 946 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 694 time to evaluate : 8.873 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7209 (mpp-170) cc_final: 0.6883 (mtm180) REVERT: A 40 ILE cc_start: 0.8204 (OUTLIER) cc_final: 0.7962 (mm) REVERT: A 147 ASP cc_start: 0.8135 (OUTLIER) cc_final: 0.7743 (t70) REVERT: B 108 ASP cc_start: 0.3574 (OUTLIER) cc_final: 0.3057 (m-30) REVERT: B 142 MET cc_start: 0.8244 (mmm) cc_final: 0.7858 (mtm) REVERT: B 418 PHE cc_start: 0.8400 (OUTLIER) cc_final: 0.8089 (m-10) REVERT: B 469 HIS cc_start: 0.7310 (m90) cc_final: 0.6749 (m90) REVERT: C 418 PHE cc_start: 0.8522 (OUTLIER) cc_final: 0.7785 (m-80) REVERT: C 452 LYS cc_start: 0.7551 (mttt) cc_final: 0.7178 (mtpt) REVERT: D 94 TRP cc_start: 0.8610 (p-90) cc_final: 0.7956 (p-90) REVERT: D 418 PHE cc_start: 0.8505 (OUTLIER) cc_final: 0.7758 (m-10) REVERT: E 108 ASP cc_start: 0.3184 (OUTLIER) cc_final: 0.2782 (m-30) REVERT: E 282 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8277 (mp) REVERT: E 339 MET cc_start: 0.6795 (mmt) cc_final: 0.6414 (mmt) REVERT: E 424 TRP cc_start: 0.7800 (p90) cc_final: 0.7255 (p90) REVERT: G 385 GLU cc_start: 0.7967 (tm-30) cc_final: 0.7629 (tm-30) REVERT: G 452 LYS cc_start: 0.7271 (mttt) cc_final: 0.6654 (mtpt) REVERT: H 210 ASP cc_start: 0.8264 (OUTLIER) cc_final: 0.7848 (p0) REVERT: H 452 LYS cc_start: 0.2610 (tttp) cc_final: 0.1613 (mtpt) REVERT: I 331 MET cc_start: 0.8868 (mmt) cc_final: 0.8664 (mmt) REVERT: I 418 PHE cc_start: 0.8908 (OUTLIER) cc_final: 0.7645 (m-10) REVERT: J 318 TYR cc_start: 0.8473 (t80) cc_final: 0.7948 (t80) REVERT: L 38 ARG cc_start: 0.7228 (mpp-170) cc_final: 0.6966 (mtm180) REVERT: L 150 ASN cc_start: 0.8653 (t0) cc_final: 0.7703 (t0) REVERT: L 356 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6728 (pp20) REVERT: M 318 TYR cc_start: 0.8821 (t80) cc_final: 0.8363 (t80) REVERT: N 396 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8849 (tt) REVERT: O 418 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.7428 (m-10) REVERT: O 453 MET cc_start: 0.7831 (pmm) cc_final: 0.7556 (pmm) REVERT: P 316 MET cc_start: 0.8715 (ttp) cc_final: 0.8286 (ttt) REVERT: P 418 PHE cc_start: 0.8209 (OUTLIER) cc_final: 0.7896 (m-10) REVERT: P 424 TRP cc_start: 0.8006 (OUTLIER) cc_final: 0.7443 (p90) REVERT: P 452 LYS cc_start: 0.2956 (tttt) cc_final: 0.2356 (mtpt) REVERT: Q 424 TRP cc_start: 0.8047 (OUTLIER) cc_final: 0.7107 (p90) REVERT: R 70 CYS cc_start: 0.6913 (m) cc_final: 0.6561 (m) REVERT: R 418 PHE cc_start: 0.8321 (OUTLIER) cc_final: 0.8086 (m-80) REVERT: R 453 MET cc_start: 0.6126 (OUTLIER) cc_final: 0.5783 (ptp) REVERT: R 469 HIS cc_start: 0.7626 (OUTLIER) cc_final: 0.7027 (m90) REVERT: S 383 LEU cc_start: 0.8581 (OUTLIER) cc_final: 0.8296 (tt) REVERT: T 108 ASP cc_start: 0.2941 (OUTLIER) cc_final: 0.2381 (m-30) REVERT: T 467 LYS cc_start: 0.8305 (tttt) cc_final: 0.8009 (mtpp) REVERT: T 469 HIS cc_start: 0.7952 (m90) cc_final: 0.7381 (m90) REVERT: U 418 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7507 (m-10) REVERT: U 453 MET cc_start: 0.8216 (ptp) cc_final: 0.7875 (pmm) REVERT: a 157 HIS cc_start: 0.7854 (OUTLIER) cc_final: 0.6030 (t-90) REVERT: a 238 ASN cc_start: 0.8398 (OUTLIER) cc_final: 0.8122 (t0) REVERT: b 383 LEU cc_start: 0.8674 (OUTLIER) cc_final: 0.8377 (tt) REVERT: b 453 MET cc_start: 0.8226 (mtm) cc_final: 0.8009 (ptp) REVERT: c 452 LYS cc_start: 0.6466 (tttt) cc_final: 0.5416 (tttt) REVERT: c 453 MET cc_start: 0.7544 (ptp) cc_final: 0.7243 (pmm) REVERT: f 49 PRO cc_start: 0.8891 (Cg_exo) cc_final: 0.8457 (Cg_endo) REVERT: f 219 SER cc_start: 0.8892 (m) cc_final: 0.8660 (t) REVERT: f 329 SER cc_start: 0.8085 (OUTLIER) cc_final: 0.7753 (p) REVERT: f 418 PHE cc_start: 0.8661 (OUTLIER) cc_final: 0.7993 (m-80) REVERT: f 469 HIS cc_start: 0.7762 (OUTLIER) cc_final: 0.7260 (m90) REVERT: g 418 PHE cc_start: 0.8497 (OUTLIER) cc_final: 0.7504 (m-10) REVERT: g 452 LYS cc_start: 0.7322 (mttt) cc_final: 0.7037 (mtpt) REVERT: h 157 HIS cc_start: 0.7345 (OUTLIER) cc_final: 0.6851 (t70) outliers start: 252 outliers final: 208 residues processed: 912 average time/residue: 0.8387 time to fit residues: 1362.9303 Evaluate side-chains 909 residues out of total 10980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 671 time to evaluate : 8.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 ILE Chi-restraints excluded: chain A residue 55 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain A residue 116 TRP Chi-restraints excluded: chain A residue 147 ASP Chi-restraints excluded: chain A residue 219 SER Chi-restraints excluded: chain A residue 304 LEU Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 453 MET Chi-restraints excluded: chain B residue 108 ASP Chi-restraints excluded: chain B residue 116 TRP Chi-restraints excluded: chain B residue 157 HIS Chi-restraints excluded: chain B residue 216 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 274 SER Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 313 CYS Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 418 PHE Chi-restraints excluded: chain B residue 453 MET Chi-restraints excluded: chain C residue 116 TRP Chi-restraints excluded: chain C residue 157 HIS Chi-restraints excluded: chain C residue 179 VAL Chi-restraints excluded: chain C residue 216 THR Chi-restraints excluded: chain C residue 418 PHE Chi-restraints excluded: chain D residue 157 HIS Chi-restraints excluded: chain D residue 209 VAL Chi-restraints excluded: chain D residue 216 THR Chi-restraints excluded: chain D residue 233 VAL Chi-restraints excluded: chain D residue 234 ASP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 316 MET Chi-restraints excluded: chain D residue 323 VAL Chi-restraints excluded: chain D residue 418 PHE Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 111 VAL Chi-restraints excluded: chain E residue 116 TRP Chi-restraints excluded: chain E residue 157 HIS Chi-restraints excluded: chain E residue 209 VAL Chi-restraints excluded: chain E residue 266 LEU Chi-restraints excluded: chain E residue 271 HIS Chi-restraints excluded: chain E residue 274 SER Chi-restraints excluded: chain E residue 282 LEU Chi-restraints excluded: chain E residue 327 ARG Chi-restraints excluded: chain E residue 353 SER Chi-restraints excluded: chain E residue 355 THR Chi-restraints excluded: chain E residue 418 PHE Chi-restraints excluded: chain E residue 448 CYS Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 157 HIS Chi-restraints excluded: chain F residue 233 VAL Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 327 ARG Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain G residue 111 VAL Chi-restraints excluded: chain G residue 157 HIS Chi-restraints excluded: chain G residue 209 VAL Chi-restraints excluded: chain G residue 233 VAL Chi-restraints excluded: chain G residue 282 LEU Chi-restraints excluded: chain G residue 313 CYS Chi-restraints excluded: chain H residue 90 MET Chi-restraints excluded: chain H residue 157 HIS Chi-restraints excluded: chain H residue 210 ASP Chi-restraints excluded: chain H residue 233 VAL Chi-restraints excluded: chain H residue 234 ASP Chi-restraints excluded: chain H residue 269 CYS Chi-restraints excluded: chain H residue 282 LEU Chi-restraints excluded: chain H residue 313 CYS Chi-restraints excluded: chain H residue 418 PHE Chi-restraints excluded: chain I residue 66 SER Chi-restraints excluded: chain I residue 80 VAL Chi-restraints excluded: chain I residue 116 TRP Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain I residue 147 ASP Chi-restraints excluded: chain I residue 282 LEU Chi-restraints excluded: chain I residue 313 CYS Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 418 PHE Chi-restraints excluded: chain I residue 434 ILE Chi-restraints excluded: chain J residue 83 HIS Chi-restraints excluded: chain J residue 116 TRP Chi-restraints excluded: chain J residue 157 HIS Chi-restraints excluded: chain J residue 174 LEU Chi-restraints excluded: chain J residue 269 CYS Chi-restraints excluded: chain K residue 111 VAL Chi-restraints excluded: chain K residue 116 TRP Chi-restraints excluded: chain K residue 157 HIS Chi-restraints excluded: chain K residue 274 SER Chi-restraints excluded: chain K residue 379 ILE Chi-restraints excluded: chain K residue 418 PHE Chi-restraints excluded: chain L residue 116 TRP Chi-restraints excluded: chain L residue 157 HIS Chi-restraints excluded: chain L residue 313 CYS Chi-restraints excluded: chain L residue 355 THR Chi-restraints excluded: chain L residue 356 GLU Chi-restraints excluded: chain L residue 434 ILE Chi-restraints excluded: chain L residue 444 LYS Chi-restraints excluded: chain L residue 448 CYS Chi-restraints excluded: chain M residue 55 ASP Chi-restraints excluded: chain M residue 157 HIS Chi-restraints excluded: chain M residue 275 VAL Chi-restraints excluded: chain M residue 413 ILE Chi-restraints excluded: chain M residue 434 ILE Chi-restraints excluded: chain N residue 103 TYR Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 157 HIS Chi-restraints excluded: chain N residue 209 VAL Chi-restraints excluded: chain N residue 309 ARG Chi-restraints excluded: chain N residue 396 LEU Chi-restraints excluded: chain N residue 418 PHE Chi-restraints excluded: chain O residue 66 SER Chi-restraints excluded: chain O residue 80 VAL Chi-restraints excluded: chain O residue 103 TYR Chi-restraints excluded: chain O residue 116 TRP Chi-restraints excluded: chain O residue 157 HIS Chi-restraints excluded: chain O residue 246 CYS Chi-restraints excluded: chain O residue 327 ARG Chi-restraints excluded: chain O residue 418 PHE Chi-restraints excluded: chain O residue 424 TRP Chi-restraints excluded: chain O residue 434 ILE Chi-restraints excluded: chain O residue 469 HIS Chi-restraints excluded: chain P residue 116 TRP Chi-restraints excluded: chain P residue 157 HIS Chi-restraints excluded: chain P residue 174 LEU Chi-restraints excluded: chain P residue 209 VAL Chi-restraints excluded: chain P residue 216 THR Chi-restraints excluded: chain P residue 323 VAL Chi-restraints excluded: chain P residue 327 ARG Chi-restraints excluded: chain P residue 329 SER Chi-restraints excluded: chain P residue 418 PHE Chi-restraints excluded: chain P residue 424 TRP Chi-restraints excluded: chain P residue 434 ILE Chi-restraints excluded: chain Q residue 116 TRP Chi-restraints excluded: chain Q residue 126 VAL Chi-restraints excluded: chain Q residue 157 HIS Chi-restraints excluded: chain Q residue 216 THR Chi-restraints excluded: chain Q residue 246 CYS Chi-restraints excluded: chain Q residue 269 CYS Chi-restraints excluded: chain Q residue 271 HIS Chi-restraints excluded: chain Q residue 274 SER Chi-restraints excluded: chain Q residue 282 LEU Chi-restraints excluded: chain Q residue 424 TRP Chi-restraints excluded: chain Q residue 434 ILE Chi-restraints excluded: chain Q residue 469 HIS Chi-restraints excluded: chain R residue 116 TRP Chi-restraints excluded: chain R residue 216 THR Chi-restraints excluded: chain R residue 274 SER Chi-restraints excluded: chain R residue 418 PHE Chi-restraints excluded: chain R residue 453 MET Chi-restraints excluded: chain R residue 469 HIS Chi-restraints excluded: chain S residue 116 TRP Chi-restraints excluded: chain S residue 117 LEU Chi-restraints excluded: chain S residue 157 HIS Chi-restraints excluded: chain S residue 269 CYS Chi-restraints excluded: chain S residue 282 LEU Chi-restraints excluded: chain S residue 294 CYS Chi-restraints excluded: chain S residue 383 LEU Chi-restraints excluded: chain T residue 108 ASP Chi-restraints excluded: chain T residue 116 TRP Chi-restraints excluded: chain T residue 147 ASP Chi-restraints excluded: chain T residue 157 HIS Chi-restraints excluded: chain T residue 233 VAL Chi-restraints excluded: chain T residue 234 ASP Chi-restraints excluded: chain T residue 269 CYS Chi-restraints excluded: chain T residue 274 SER Chi-restraints excluded: chain T residue 282 LEU Chi-restraints excluded: chain T residue 333 LEU Chi-restraints excluded: chain T residue 418 PHE Chi-restraints excluded: chain U residue 116 TRP Chi-restraints excluded: chain U residue 157 HIS Chi-restraints excluded: chain U residue 209 VAL Chi-restraints excluded: chain U residue 234 ASP Chi-restraints excluded: chain U residue 313 CYS Chi-restraints excluded: chain U residue 335 THR Chi-restraints excluded: chain U residue 418 PHE Chi-restraints excluded: chain U residue 434 ILE Chi-restraints excluded: chain U residue 441 THR Chi-restraints excluded: chain a residue 157 HIS Chi-restraints excluded: chain a residue 209 VAL Chi-restraints excluded: chain a residue 216 THR Chi-restraints excluded: chain a residue 233 VAL Chi-restraints excluded: chain a residue 234 ASP Chi-restraints excluded: chain a residue 238 ASN Chi-restraints excluded: chain a residue 313 CYS Chi-restraints excluded: chain b residue 111 VAL Chi-restraints excluded: chain b residue 138 VAL Chi-restraints excluded: chain b residue 157 HIS Chi-restraints excluded: chain b residue 219 SER Chi-restraints excluded: chain b residue 327 ARG Chi-restraints excluded: chain b residue 355 THR Chi-restraints excluded: chain b residue 383 LEU Chi-restraints excluded: chain b residue 396 LEU Chi-restraints excluded: chain b residue 413 ILE Chi-restraints excluded: chain c residue 157 HIS Chi-restraints excluded: chain c residue 216 THR Chi-restraints excluded: chain c residue 313 CYS Chi-restraints excluded: chain d residue 111 VAL Chi-restraints excluded: chain d residue 282 LEU Chi-restraints excluded: chain d residue 294 CYS Chi-restraints excluded: chain d residue 333 LEU Chi-restraints excluded: chain d residue 418 PHE Chi-restraints excluded: chain e residue 90 MET Chi-restraints excluded: chain e residue 157 HIS Chi-restraints excluded: chain e residue 274 SER Chi-restraints excluded: chain e residue 355 THR Chi-restraints excluded: chain f residue 116 TRP Chi-restraints excluded: chain f residue 157 HIS Chi-restraints excluded: chain f residue 274 SER Chi-restraints excluded: chain f residue 313 CYS Chi-restraints excluded: chain f residue 323 VAL Chi-restraints excluded: chain f residue 329 SER Chi-restraints excluded: chain f residue 368 SER Chi-restraints excluded: chain f residue 418 PHE Chi-restraints excluded: chain f residue 450 ARG Chi-restraints excluded: chain f residue 469 HIS Chi-restraints excluded: chain g residue 103 TYR Chi-restraints excluded: chain g residue 111 VAL Chi-restraints excluded: chain g residue 116 TRP Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 157 HIS Chi-restraints excluded: chain g residue 313 CYS Chi-restraints excluded: chain g residue 355 THR Chi-restraints excluded: chain g residue 405 LEU Chi-restraints excluded: chain g residue 408 LEU Chi-restraints excluded: chain g residue 418 PHE Chi-restraints excluded: chain g residue 434 ILE Chi-restraints excluded: chain h residue 157 HIS Chi-restraints excluded: chain h residue 209 VAL Chi-restraints excluded: chain h residue 282 LEU Chi-restraints excluded: chain h residue 413 ILE Chi-restraints excluded: chain i residue 116 TRP Chi-restraints excluded: chain i residue 142 MET Chi-restraints excluded: chain i residue 157 HIS Chi-restraints excluded: chain i residue 280 ASP Chi-restraints excluded: chain i residue 282 LEU Chi-restraints excluded: chain i residue 313 CYS Chi-restraints excluded: chain i residue 418 PHE Chi-restraints excluded: chain i residue 421 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 775 optimal weight: 9.9990 chunk 1039 optimal weight: 7.9990 chunk 298 optimal weight: 0.9990 chunk 899 optimal weight: 0.4980 chunk 144 optimal weight: 6.9990 chunk 271 optimal weight: 0.3980 chunk 977 optimal weight: 6.9990 chunk 409 optimal weight: 9.9990 chunk 1003 optimal weight: 1.9990 chunk 123 optimal weight: 9.9990 chunk 180 optimal weight: 10.0000 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 157 HIS B 176 ASN C 157 HIS C 265 GLN D 157 HIS D 176 ASN E 157 HIS F 157 HIS G 166 HIS H 157 HIS I 166 HIS J 157 HIS K 157 HIS K 176 ASN L 157 HIS M 157 HIS N 157 HIS O 157 HIS O 176 ASN P 157 HIS ** Q 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 157 HIS T 150 ASN T 157 HIS U 157 HIS U 176 ASN a 238 ASN b 157 HIS c 157 HIS d 166 HIS d 176 ASN ** d 213 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS ** e 238 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 157 HIS f 166 HIS g 157 HIS g 176 ASN g 314 ASN h 157 HIS i 157 HIS Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.088802 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.077421 restraints weight = 285949.725| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.079714 restraints weight = 159219.244| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.081307 restraints weight = 105992.478| |-----------------------------------------------------------------------------| r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8157 moved from start: 0.4919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 102060 Z= 0.169 Angle : 0.592 11.607 138210 Z= 0.297 Chirality : 0.044 0.231 14790 Planarity : 0.004 0.049 17670 Dihedral : 4.757 30.251 13532 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.34 % Favored : 92.66 % Rotamer: Outliers : 2.23 % Allowed : 14.46 % Favored : 83.32 % 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: -2.32 (0.07), residues: 12390 helix: -0.65 (0.11), residues: 2370 sheet: -0.61 (0.10), residues: 2910 loop : -2.37 (0.07), residues: 7110 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.070 0.002 TRP b 424 HIS 0.017 0.001 HIS L 157 PHE 0.014 0.001 PHE H 242 TYR 0.012 0.001 TYR T 318 ARG 0.008 0.000 ARG Q 38 =============================================================================== Job complete usr+sys time: 24736.37 seconds wall clock time: 435 minutes 29.35 seconds (26129.35 seconds total)