Starting phenix.real_space_refine on Sat Mar 16 20:17:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8m_22094/03_2024/6x8m_22094.pdb" } resolution = 2.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 300 5.16 5 C 84960 2.51 5 N 23880 2.21 5 O 24300 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 11": "NH1" <-> "NH2" Residue "A ARG 29": "NH1" <-> "NH2" Residue "A ARG 136": "NH1" <-> "NH2" Residue "A ASP 160": "OD1" <-> "OD2" Residue "A ARG 234": "NH1" <-> "NH2" Residue "B ARG 11": "NH1" <-> "NH2" Residue "B ARG 29": "NH1" <-> "NH2" Residue "B ARG 136": "NH1" <-> "NH2" Residue "B ASP 160": "OD1" <-> "OD2" Residue "B ARG 234": "NH1" <-> "NH2" Residue "C ARG 11": "NH1" <-> "NH2" Residue "C ARG 29": "NH1" <-> "NH2" Residue "C ARG 136": "NH1" <-> "NH2" Residue "C ASP 160": "OD1" <-> "OD2" Residue "C ARG 234": "NH1" <-> "NH2" Residue "D ARG 11": "NH1" <-> "NH2" Residue "D ARG 29": "NH1" <-> "NH2" Residue "D ARG 136": "NH1" <-> "NH2" Residue "D ASP 160": "OD1" <-> "OD2" Residue "D ARG 234": "NH1" <-> "NH2" Residue "E ARG 11": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 136": "NH1" <-> "NH2" Residue "E ASP 160": "OD1" <-> "OD2" Residue "E ARG 234": "NH1" <-> "NH2" Residue "F ARG 11": "NH1" <-> "NH2" Residue "F ARG 29": "NH1" <-> "NH2" Residue "F ARG 136": "NH1" <-> "NH2" Residue "F ASP 160": "OD1" <-> "OD2" Residue "F ARG 234": "NH1" <-> "NH2" Residue "G ARG 11": "NH1" <-> "NH2" Residue "G ARG 29": "NH1" <-> "NH2" Residue "G ARG 136": "NH1" <-> "NH2" Residue "G ASP 160": "OD1" <-> "OD2" Residue "G ARG 234": "NH1" <-> "NH2" Residue "H ARG 11": "NH1" <-> "NH2" Residue "H ARG 29": "NH1" <-> "NH2" Residue "H ARG 136": "NH1" <-> "NH2" Residue "H ASP 160": "OD1" <-> "OD2" Residue "H ARG 234": "NH1" <-> "NH2" Residue "I ARG 11": "NH1" <-> "NH2" Residue "I ARG 29": "NH1" <-> "NH2" Residue "I ARG 136": "NH1" <-> "NH2" Residue "I ASP 160": "OD1" <-> "OD2" Residue "I ARG 234": "NH1" <-> "NH2" Residue "J ARG 11": "NH1" <-> "NH2" Residue "J ARG 29": "NH1" <-> "NH2" Residue "J ARG 136": "NH1" <-> "NH2" Residue "J ASP 160": "OD1" <-> "OD2" Residue "J ARG 234": "NH1" <-> "NH2" Residue "K ARG 11": "NH1" <-> "NH2" Residue "K ARG 29": "NH1" <-> "NH2" Residue "K ARG 136": "NH1" <-> "NH2" Residue "K ASP 160": "OD1" <-> "OD2" Residue "K ARG 234": "NH1" <-> "NH2" Residue "L ARG 11": "NH1" <-> "NH2" Residue "L ARG 29": "NH1" <-> "NH2" Residue "L ARG 136": "NH1" <-> "NH2" Residue "L ASP 160": "OD1" <-> "OD2" Residue "L ARG 234": "NH1" <-> "NH2" Residue "M ARG 11": "NH1" <-> "NH2" Residue "M ARG 29": "NH1" <-> "NH2" Residue "M ARG 136": "NH1" <-> "NH2" Residue "M ASP 160": "OD1" <-> "OD2" Residue "M ARG 234": "NH1" <-> "NH2" Residue "N ARG 11": "NH1" <-> "NH2" Residue "N ARG 29": "NH1" <-> "NH2" Residue "N ARG 136": "NH1" <-> "NH2" Residue "N ASP 160": "OD1" <-> "OD2" Residue "N ARG 234": "NH1" <-> "NH2" Residue "O ARG 11": "NH1" <-> "NH2" Residue "O ARG 29": "NH1" <-> "NH2" Residue "O ARG 136": "NH1" <-> "NH2" Residue "O ASP 160": "OD1" <-> "OD2" Residue "O ARG 234": "NH1" <-> "NH2" Residue "P ARG 11": "NH1" <-> "NH2" Residue "P ARG 29": "NH1" <-> "NH2" Residue "P ARG 136": "NH1" <-> "NH2" Residue "P ASP 160": "OD1" <-> "OD2" Residue "P ARG 234": "NH1" <-> "NH2" Residue "Q ARG 11": "NH1" <-> "NH2" Residue "Q ARG 29": "NH1" <-> "NH2" Residue "Q ARG 136": "NH1" <-> "NH2" Residue "Q ASP 160": "OD1" <-> "OD2" Residue "Q ARG 234": "NH1" <-> "NH2" Residue "R ARG 11": "NH1" <-> "NH2" Residue "R ARG 29": "NH1" <-> "NH2" Residue "R ARG 136": "NH1" <-> "NH2" Residue "R ASP 160": "OD1" <-> "OD2" Residue "R ARG 234": "NH1" <-> "NH2" Residue "S ARG 11": "NH1" <-> "NH2" Residue "S ARG 29": "NH1" <-> "NH2" Residue "S ARG 136": "NH1" <-> "NH2" Residue "S ASP 160": "OD1" <-> "OD2" Residue "S ARG 234": "NH1" <-> "NH2" Residue "T ARG 11": "NH1" <-> "NH2" Residue "T ARG 29": "NH1" <-> "NH2" Residue "T ARG 136": "NH1" <-> "NH2" Residue "T ASP 160": "OD1" <-> "OD2" Residue "T ARG 234": "NH1" <-> "NH2" Residue "U ARG 11": "NH1" <-> "NH2" Residue "U ARG 29": "NH1" <-> "NH2" Residue "U ARG 136": "NH1" <-> "NH2" Residue "U ASP 160": "OD1" <-> "OD2" Residue "U ARG 234": "NH1" <-> "NH2" Residue "V ARG 11": "NH1" <-> "NH2" Residue "V ARG 29": "NH1" <-> "NH2" Residue "V ARG 136": "NH1" <-> "NH2" Residue "V ASP 160": "OD1" <-> "OD2" Residue "V ARG 234": "NH1" <-> "NH2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W ARG 29": "NH1" <-> "NH2" Residue "W ARG 136": "NH1" <-> "NH2" Residue "W ASP 160": "OD1" <-> "OD2" Residue "W ARG 234": "NH1" <-> "NH2" Residue "X ARG 11": "NH1" <-> "NH2" Residue "X ARG 29": "NH1" <-> "NH2" Residue "X ARG 136": "NH1" <-> "NH2" Residue "X ASP 160": "OD1" <-> "OD2" Residue "X ARG 234": "NH1" <-> "NH2" Residue "Y ARG 11": "NH1" <-> "NH2" Residue "Y ARG 29": "NH1" <-> "NH2" Residue "Y ARG 136": "NH1" <-> "NH2" Residue "Y ASP 160": "OD1" <-> "OD2" Residue "Y ARG 234": "NH1" <-> "NH2" Residue "Z ARG 11": "NH1" <-> "NH2" Residue "Z ARG 29": "NH1" <-> "NH2" Residue "Z ARG 136": "NH1" <-> "NH2" Residue "Z ASP 160": "OD1" <-> "OD2" Residue "Z ARG 234": "NH1" <-> "NH2" Residue "0 ARG 11": "NH1" <-> "NH2" Residue "0 ARG 29": "NH1" <-> "NH2" Residue "0 ARG 136": "NH1" <-> "NH2" Residue "0 ASP 160": "OD1" <-> "OD2" Residue "0 ARG 234": "NH1" <-> "NH2" Residue "1 ARG 11": "NH1" <-> "NH2" Residue "1 ARG 29": "NH1" <-> "NH2" Residue "1 ARG 136": "NH1" <-> "NH2" Residue "1 ASP 160": "OD1" <-> "OD2" Residue "1 ARG 234": "NH1" <-> "NH2" Residue "2 ARG 11": "NH1" <-> "NH2" Residue "2 ARG 29": "NH1" <-> "NH2" Residue "2 ARG 136": "NH1" <-> "NH2" Residue "2 ASP 160": "OD1" <-> "OD2" Residue "2 ARG 234": "NH1" <-> "NH2" Residue "3 ARG 11": "NH1" <-> "NH2" Residue "3 ARG 29": "NH1" <-> "NH2" Residue "3 ARG 136": "NH1" <-> "NH2" Residue "3 ASP 160": "OD1" <-> "OD2" Residue "3 ARG 234": "NH1" <-> "NH2" Residue "4 ARG 11": "NH1" <-> "NH2" Residue "4 ARG 29": "NH1" <-> "NH2" Residue "4 ARG 136": "NH1" <-> "NH2" Residue "4 ASP 160": "OD1" <-> "OD2" Residue "4 ARG 234": "NH1" <-> "NH2" Residue "5 ARG 11": "NH1" <-> "NH2" Residue "5 ARG 29": "NH1" <-> "NH2" Residue "5 ARG 136": "NH1" <-> "NH2" Residue "5 ASP 160": "OD1" <-> "OD2" Residue "5 ARG 234": "NH1" <-> "NH2" Residue "6 ARG 11": "NH1" <-> "NH2" Residue "6 ARG 29": "NH1" <-> "NH2" Residue "6 ARG 136": "NH1" <-> "NH2" Residue "6 ASP 160": "OD1" <-> "OD2" Residue "6 ARG 234": "NH1" <-> "NH2" Residue "7 ARG 11": "NH1" <-> "NH2" Residue "7 ARG 29": "NH1" <-> "NH2" Residue "7 ARG 136": "NH1" <-> "NH2" Residue "7 ASP 160": "OD1" <-> "OD2" Residue "7 ARG 234": "NH1" <-> "NH2" Residue "8 ARG 11": "NH1" <-> "NH2" Residue "8 ARG 29": "NH1" <-> "NH2" Residue "8 ARG 136": "NH1" <-> "NH2" Residue "8 ASP 160": "OD1" <-> "OD2" Residue "8 ARG 234": "NH1" <-> "NH2" Residue "9 ARG 11": "NH1" <-> "NH2" Residue "9 ARG 29": "NH1" <-> "NH2" Residue "9 ARG 136": "NH1" <-> "NH2" Residue "9 ASP 160": "OD1" <-> "OD2" Residue "9 ARG 234": "NH1" <-> "NH2" Residue "a ARG 11": "NH1" <-> "NH2" Residue "a ARG 29": "NH1" <-> "NH2" Residue "a ARG 136": "NH1" <-> "NH2" Residue "a ASP 160": "OD1" <-> "OD2" Residue "a ARG 234": "NH1" <-> "NH2" Residue "b ARG 11": "NH1" <-> "NH2" Residue "b ARG 29": "NH1" <-> "NH2" Residue "b ARG 136": "NH1" <-> "NH2" Residue "b ASP 160": "OD1" <-> "OD2" Residue "b ARG 234": "NH1" <-> "NH2" Residue "c ARG 11": "NH1" <-> "NH2" Residue "c ARG 29": "NH1" <-> "NH2" Residue "c ARG 136": "NH1" <-> "NH2" Residue "c ASP 160": "OD1" <-> "OD2" Residue "c ARG 234": "NH1" <-> "NH2" Residue "d ARG 11": "NH1" <-> "NH2" Residue "d ARG 29": "NH1" <-> "NH2" Residue "d ARG 136": "NH1" <-> "NH2" Residue "d ASP 160": "OD1" <-> "OD2" Residue "d ARG 234": "NH1" <-> "NH2" Residue "e ARG 11": "NH1" <-> "NH2" Residue "e ARG 29": "NH1" <-> "NH2" Residue "e ARG 136": "NH1" <-> "NH2" Residue "e ASP 160": "OD1" <-> "OD2" Residue "e ARG 234": "NH1" <-> "NH2" Residue "f ARG 11": "NH1" <-> "NH2" Residue "f ARG 29": "NH1" <-> "NH2" Residue "f ARG 136": "NH1" <-> "NH2" Residue "f ASP 160": "OD1" <-> "OD2" Residue "f ARG 234": "NH1" <-> "NH2" Residue "g ARG 11": "NH1" <-> "NH2" Residue "g ARG 29": "NH1" <-> "NH2" Residue "g ARG 136": "NH1" <-> "NH2" Residue "g ASP 160": "OD1" <-> "OD2" Residue "g ARG 234": "NH1" <-> "NH2" Residue "h ARG 11": "NH1" <-> "NH2" Residue "h ARG 29": "NH1" <-> "NH2" Residue "h ARG 136": "NH1" <-> "NH2" Residue "h ASP 160": "OD1" <-> "OD2" Residue "h ARG 234": "NH1" <-> "NH2" Residue "i ARG 11": "NH1" <-> "NH2" Residue "i ARG 29": "NH1" <-> "NH2" Residue "i ARG 136": "NH1" <-> "NH2" Residue "i ASP 160": "OD1" <-> "OD2" Residue "i ARG 234": "NH1" <-> "NH2" Residue "j ARG 11": "NH1" <-> "NH2" Residue "j ARG 29": "NH1" <-> "NH2" Residue "j ARG 136": "NH1" <-> "NH2" Residue "j ASP 160": "OD1" <-> "OD2" Residue "j ARG 234": "NH1" <-> "NH2" Residue "k ARG 11": "NH1" <-> "NH2" Residue "k ARG 29": "NH1" <-> "NH2" Residue "k ARG 136": "NH1" <-> "NH2" Residue "k ASP 160": "OD1" <-> "OD2" Residue "k ARG 234": "NH1" <-> "NH2" Residue "l ARG 11": "NH1" <-> "NH2" Residue "l ARG 29": "NH1" <-> "NH2" Residue "l ARG 136": "NH1" <-> "NH2" Residue "l ASP 160": "OD1" <-> "OD2" Residue "l ARG 234": "NH1" <-> "NH2" Residue "m ARG 11": "NH1" <-> "NH2" Residue "m ARG 29": "NH1" <-> "NH2" Residue "m ARG 136": "NH1" <-> "NH2" Residue "m ASP 160": "OD1" <-> "OD2" Residue "m ARG 234": "NH1" <-> "NH2" Residue "n ARG 11": "NH1" <-> "NH2" Residue "n ARG 29": "NH1" <-> "NH2" Residue "n ARG 136": "NH1" <-> "NH2" Residue "n ASP 160": "OD1" <-> "OD2" Residue "n ARG 234": "NH1" <-> "NH2" Residue "o ARG 11": "NH1" <-> "NH2" Residue "o ARG 29": "NH1" <-> "NH2" Residue "o ARG 136": "NH1" <-> "NH2" Residue "o ASP 160": "OD1" <-> "OD2" Residue "o ARG 234": "NH1" <-> "NH2" Residue "p ARG 11": "NH1" <-> "NH2" Residue "p ARG 29": "NH1" <-> "NH2" Residue "p ARG 136": "NH1" <-> "NH2" Residue "p ASP 160": "OD1" <-> "OD2" Residue "p ARG 234": "NH1" <-> "NH2" Residue "q ARG 11": "NH1" <-> "NH2" Residue "q ARG 29": "NH1" <-> "NH2" Residue "q ARG 136": "NH1" <-> "NH2" Residue "q ASP 160": "OD1" <-> "OD2" Residue "q ARG 234": "NH1" <-> "NH2" Residue "r ARG 11": "NH1" <-> "NH2" Residue "r ARG 29": "NH1" <-> "NH2" Residue "r ARG 136": "NH1" <-> "NH2" Residue "r ASP 160": "OD1" <-> "OD2" Residue "r ARG 234": "NH1" <-> "NH2" Residue "s ARG 11": "NH1" <-> "NH2" Residue "s ARG 29": "NH1" <-> "NH2" Residue "s ARG 136": "NH1" <-> "NH2" Residue "s ASP 160": "OD1" <-> "OD2" Residue "s ARG 234": "NH1" <-> "NH2" Residue "t ARG 11": "NH1" <-> "NH2" Residue "t ARG 29": "NH1" <-> "NH2" Residue "t ARG 136": "NH1" <-> "NH2" Residue "t ASP 160": "OD1" <-> "OD2" Residue "t ARG 234": "NH1" <-> "NH2" Residue "u ARG 11": "NH1" <-> "NH2" Residue "u ARG 29": "NH1" <-> "NH2" Residue "u ARG 136": "NH1" <-> "NH2" Residue "u ASP 160": "OD1" <-> "OD2" Residue "u ARG 234": "NH1" <-> "NH2" Residue "v ARG 11": "NH1" <-> "NH2" Residue "v ARG 29": "NH1" <-> "NH2" Residue "v ARG 136": "NH1" <-> "NH2" Residue "v ASP 160": "OD1" <-> "OD2" Residue "v ARG 234": "NH1" <-> "NH2" Residue "w ARG 11": "NH1" <-> "NH2" Residue "w ARG 29": "NH1" <-> "NH2" Residue "w ARG 136": "NH1" <-> "NH2" Residue "w ASP 160": "OD1" <-> "OD2" Residue "w ARG 234": "NH1" <-> "NH2" Residue "x ARG 11": "NH1" <-> "NH2" Residue "x ARG 29": "NH1" <-> "NH2" Residue "x ARG 136": "NH1" <-> "NH2" Residue "x ASP 160": "OD1" <-> "OD2" Residue "x ARG 234": "NH1" <-> "NH2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 133440 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "B" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "C" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "D" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "E" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "F" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "G" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "H" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "I" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "J" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "K" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "L" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "M" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "N" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "O" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "P" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "R" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "S" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "T" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "U" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "V" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "W" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "X" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Y" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Z" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "0" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "1" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "2" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "3" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "4" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "5" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "6" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "7" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "8" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "9" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "a" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "b" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "c" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "d" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "e" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "f" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "g" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "h" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "i" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "j" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "k" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "l" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "m" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "n" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "o" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "p" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "r" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "s" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "t" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "u" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "v" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "w" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "x" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Time building chain proxies: 49.38, per 1000 atoms: 0.37 Number of scatterers: 133440 At special positions: 0 Unit cell: (247.538, 247.538, 247.538, 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 300 16.00 O 24300 8.00 N 23880 7.00 C 84960 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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: 36.66 Conformation dependent library (CDL) restraints added in 16.8 seconds 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31680 Finding SS restraints... Secondary structure from input PDB file: 480 helices and 240 sheets defined 27.9% alpha, 33.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.46 Creating SS restraints... Processing helix chain 'A' and resid 11 through 16 Processing helix chain 'A' and resid 17 through 19 No H-bonds generated for 'chain 'A' and resid 17 through 19' Processing helix chain 'A' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG A 38 " --> pdb=" O ARG A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 106 Processing helix chain 'A' and resid 111 through 135 Processing helix chain 'A' and resid 158 through 169 Processing helix chain 'A' and resid 179 through 193 Processing helix chain 'A' and resid 285 through 287 No H-bonds generated for 'chain 'A' and resid 285 through 287' Processing helix chain 'B' and resid 11 through 16 Processing helix chain 'B' and resid 17 through 19 No H-bonds generated for 'chain 'B' and resid 17 through 19' Processing helix chain 'B' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG B 38 " --> pdb=" O ARG B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 106 Processing helix chain 'B' and resid 111 through 135 Processing helix chain 'B' and resid 158 through 169 Processing helix chain 'B' and resid 179 through 193 Processing helix chain 'B' and resid 285 through 287 No H-bonds generated for 'chain 'B' and resid 285 through 287' Processing helix chain 'C' and resid 11 through 16 Processing helix chain 'C' and resid 17 through 19 No H-bonds generated for 'chain 'C' and resid 17 through 19' Processing helix chain 'C' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG C 38 " --> pdb=" O ARG C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 106 Processing helix chain 'C' and resid 111 through 135 Processing helix chain 'C' and resid 158 through 169 Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 285 through 287 No H-bonds generated for 'chain 'C' and resid 285 through 287' Processing helix chain 'D' and resid 11 through 16 Processing helix chain 'D' and resid 17 through 19 No H-bonds generated for 'chain 'D' and resid 17 through 19' Processing helix chain 'D' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 106 Processing helix chain 'D' and resid 111 through 135 Processing helix chain 'D' and resid 158 through 169 Processing helix chain 'D' and resid 179 through 193 Processing helix chain 'D' and resid 285 through 287 No H-bonds generated for 'chain 'D' and resid 285 through 287' Processing helix chain 'E' and resid 11 through 16 Processing helix chain 'E' and resid 17 through 19 No H-bonds generated for 'chain 'E' and resid 17 through 19' Processing helix chain 'E' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG E 38 " --> pdb=" O ARG E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 106 Processing helix chain 'E' and resid 111 through 135 Processing helix chain 'E' and resid 158 through 169 Processing helix chain 'E' and resid 179 through 193 Processing helix chain 'E' and resid 285 through 287 No H-bonds generated for 'chain 'E' and resid 285 through 287' Processing helix chain 'F' and resid 11 through 16 Processing helix chain 'F' and resid 17 through 19 No H-bonds generated for 'chain 'F' and resid 17 through 19' Processing helix chain 'F' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG F 38 " --> pdb=" O ARG F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 106 Processing helix chain 'F' and resid 111 through 135 Processing helix chain 'F' and resid 158 through 169 Processing helix chain 'F' and resid 179 through 193 Processing helix chain 'F' and resid 285 through 287 No H-bonds generated for 'chain 'F' and resid 285 through 287' Processing helix chain 'G' and resid 11 through 16 Processing helix chain 'G' and resid 17 through 19 No H-bonds generated for 'chain 'G' and resid 17 through 19' Processing helix chain 'G' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG G 38 " --> pdb=" O ARG G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 106 Processing helix chain 'G' and resid 111 through 135 Processing helix chain 'G' and resid 158 through 169 Processing helix chain 'G' and resid 179 through 193 Processing helix chain 'G' and resid 285 through 287 No H-bonds generated for 'chain 'G' and resid 285 through 287' Processing helix chain 'H' and resid 11 through 16 Processing helix chain 'H' and resid 17 through 19 No H-bonds generated for 'chain 'H' and resid 17 through 19' Processing helix chain 'H' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG H 38 " --> pdb=" O ARG H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 106 Processing helix chain 'H' and resid 111 through 135 Processing helix chain 'H' and resid 158 through 169 Processing helix chain 'H' and resid 179 through 193 Processing helix chain 'H' and resid 285 through 287 No H-bonds generated for 'chain 'H' and resid 285 through 287' Processing helix chain 'I' and resid 11 through 16 Processing helix chain 'I' and resid 17 through 19 No H-bonds generated for 'chain 'I' and resid 17 through 19' Processing helix chain 'I' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG I 38 " --> pdb=" O ARG I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 106 Processing helix chain 'I' and resid 111 through 135 Processing helix chain 'I' and resid 158 through 169 Processing helix chain 'I' and resid 179 through 193 Processing helix chain 'I' and resid 285 through 287 No H-bonds generated for 'chain 'I' and resid 285 through 287' Processing helix chain 'J' and resid 11 through 16 Processing helix chain 'J' and resid 17 through 19 No H-bonds generated for 'chain 'J' and resid 17 through 19' Processing helix chain 'J' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG J 38 " --> pdb=" O ARG J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 106 Processing helix chain 'J' and resid 111 through 135 Processing helix chain 'J' and resid 158 through 169 Processing helix chain 'J' and resid 179 through 193 Processing helix chain 'J' and resid 285 through 287 No H-bonds generated for 'chain 'J' and resid 285 through 287' Processing helix chain 'K' and resid 11 through 16 Processing helix chain 'K' and resid 17 through 19 No H-bonds generated for 'chain 'K' and resid 17 through 19' Processing helix chain 'K' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG K 38 " --> pdb=" O ARG K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 106 Processing helix chain 'K' and resid 111 through 135 Processing helix chain 'K' and resid 158 through 169 Processing helix chain 'K' and resid 179 through 193 Processing helix chain 'K' and resid 285 through 287 No H-bonds generated for 'chain 'K' and resid 285 through 287' Processing helix chain 'L' and resid 11 through 16 Processing helix chain 'L' and resid 17 through 19 No H-bonds generated for 'chain 'L' and resid 17 through 19' Processing helix chain 'L' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG L 38 " --> pdb=" O ARG L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 106 Processing helix chain 'L' and resid 111 through 135 Processing helix chain 'L' and resid 158 through 169 Processing helix chain 'L' and resid 179 through 193 Processing helix chain 'L' and resid 285 through 287 No H-bonds generated for 'chain 'L' and resid 285 through 287' Processing helix chain 'M' and resid 11 through 16 Processing helix chain 'M' and resid 17 through 19 No H-bonds generated for 'chain 'M' and resid 17 through 19' Processing helix chain 'M' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG M 38 " --> pdb=" O ARG M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 106 Processing helix chain 'M' and resid 111 through 135 Processing helix chain 'M' and resid 158 through 169 Processing helix chain 'M' and resid 179 through 193 Processing helix chain 'M' and resid 285 through 287 No H-bonds generated for 'chain 'M' and resid 285 through 287' Processing helix chain 'N' and resid 11 through 16 Processing helix chain 'N' and resid 17 through 19 No H-bonds generated for 'chain 'N' and resid 17 through 19' Processing helix chain 'N' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG N 38 " --> pdb=" O ARG N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 106 Processing helix chain 'N' and resid 111 through 135 Processing helix chain 'N' and resid 158 through 169 Processing helix chain 'N' and resid 179 through 193 Processing helix chain 'N' and resid 285 through 287 No H-bonds generated for 'chain 'N' and resid 285 through 287' Processing helix chain 'O' and resid 11 through 16 Processing helix chain 'O' and resid 17 through 19 No H-bonds generated for 'chain 'O' and resid 17 through 19' Processing helix chain 'O' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG O 38 " --> pdb=" O ARG O 34 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 106 Processing helix chain 'O' and resid 111 through 135 Processing helix chain 'O' and resid 158 through 169 Processing helix chain 'O' and resid 179 through 193 Processing helix chain 'O' and resid 285 through 287 No H-bonds generated for 'chain 'O' and resid 285 through 287' Processing helix chain 'P' and resid 11 through 16 Processing helix chain 'P' and resid 17 through 19 No H-bonds generated for 'chain 'P' and resid 17 through 19' Processing helix chain 'P' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG P 38 " --> pdb=" O ARG P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 106 Processing helix chain 'P' and resid 111 through 135 Processing helix chain 'P' and resid 158 through 169 Processing helix chain 'P' and resid 179 through 193 Processing helix chain 'P' and resid 285 through 287 No H-bonds generated for 'chain 'P' and resid 285 through 287' Processing helix chain 'Q' and resid 11 through 16 Processing helix chain 'Q' and resid 17 through 19 No H-bonds generated for 'chain 'Q' and resid 17 through 19' Processing helix chain 'Q' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG Q 38 " --> pdb=" O ARG Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 106 Processing helix chain 'Q' and resid 111 through 135 Processing helix chain 'Q' and resid 158 through 169 Processing helix chain 'Q' and resid 179 through 193 Processing helix chain 'Q' and resid 285 through 287 No H-bonds generated for 'chain 'Q' and resid 285 through 287' Processing helix chain 'R' and resid 11 through 16 Processing helix chain 'R' and resid 17 through 19 No H-bonds generated for 'chain 'R' and resid 17 through 19' Processing helix chain 'R' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG R 38 " --> pdb=" O ARG R 34 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 106 Processing helix chain 'R' and resid 111 through 135 Processing helix chain 'R' and resid 158 through 169 Processing helix chain 'R' and resid 179 through 193 Processing helix chain 'R' and resid 285 through 287 No H-bonds generated for 'chain 'R' and resid 285 through 287' Processing helix chain 'S' and resid 11 through 16 Processing helix chain 'S' and resid 17 through 19 No H-bonds generated for 'chain 'S' and resid 17 through 19' Processing helix chain 'S' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG S 38 " --> pdb=" O ARG S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 106 Processing helix chain 'S' and resid 111 through 135 Processing helix chain 'S' and resid 158 through 169 Processing helix chain 'S' and resid 179 through 193 Processing helix chain 'S' and resid 285 through 287 No H-bonds generated for 'chain 'S' and resid 285 through 287' Processing helix chain 'T' and resid 11 through 16 Processing helix chain 'T' and resid 17 through 19 No H-bonds generated for 'chain 'T' and resid 17 through 19' Processing helix chain 'T' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG T 38 " --> pdb=" O ARG T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 106 Processing helix chain 'T' and resid 111 through 135 Processing helix chain 'T' and resid 158 through 169 Processing helix chain 'T' and resid 179 through 193 Processing helix chain 'T' and resid 285 through 287 No H-bonds generated for 'chain 'T' and resid 285 through 287' Processing helix chain 'U' and resid 11 through 16 Processing helix chain 'U' and resid 17 through 19 No H-bonds generated for 'chain 'U' and resid 17 through 19' Processing helix chain 'U' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG U 38 " --> pdb=" O ARG U 34 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 106 Processing helix chain 'U' and resid 111 through 135 Processing helix chain 'U' and resid 158 through 169 Processing helix chain 'U' and resid 179 through 193 Processing helix chain 'U' and resid 285 through 287 No H-bonds generated for 'chain 'U' and resid 285 through 287' Processing helix chain 'V' and resid 11 through 16 Processing helix chain 'V' and resid 17 through 19 No H-bonds generated for 'chain 'V' and resid 17 through 19' Processing helix chain 'V' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG V 38 " --> pdb=" O ARG V 34 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 106 Processing helix chain 'V' and resid 111 through 135 Processing helix chain 'V' and resid 158 through 169 Processing helix chain 'V' and resid 179 through 193 Processing helix chain 'V' and resid 285 through 287 No H-bonds generated for 'chain 'V' and resid 285 through 287' Processing helix chain 'W' and resid 11 through 16 Processing helix chain 'W' and resid 17 through 19 No H-bonds generated for 'chain 'W' and resid 17 through 19' Processing helix chain 'W' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG W 38 " --> pdb=" O ARG W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 106 Processing helix chain 'W' and resid 111 through 135 Processing helix chain 'W' and resid 158 through 169 Processing helix chain 'W' and resid 179 through 193 Processing helix chain 'W' and resid 285 through 287 No H-bonds generated for 'chain 'W' and resid 285 through 287' Processing helix chain 'X' and resid 11 through 16 Processing helix chain 'X' and resid 17 through 19 No H-bonds generated for 'chain 'X' and resid 17 through 19' Processing helix chain 'X' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG X 38 " --> pdb=" O ARG X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 106 Processing helix chain 'X' and resid 111 through 135 Processing helix chain 'X' and resid 158 through 169 Processing helix chain 'X' and resid 179 through 193 Processing helix chain 'X' and resid 285 through 287 No H-bonds generated for 'chain 'X' and resid 285 through 287' Processing helix chain 'Y' and resid 11 through 16 Processing helix chain 'Y' and resid 17 through 19 No H-bonds generated for 'chain 'Y' and resid 17 through 19' Processing helix chain 'Y' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG Y 38 " --> pdb=" O ARG Y 34 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 106 Processing helix chain 'Y' and resid 111 through 135 Processing helix chain 'Y' and resid 158 through 169 Processing helix chain 'Y' and resid 179 through 193 Processing helix chain 'Y' and resid 285 through 287 No H-bonds generated for 'chain 'Y' and resid 285 through 287' Processing helix chain 'Z' and resid 11 through 16 Processing helix chain 'Z' and resid 17 through 19 No H-bonds generated for 'chain 'Z' and resid 17 through 19' Processing helix chain 'Z' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG Z 38 " --> pdb=" O ARG Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 100 through 106 Processing helix chain 'Z' and resid 111 through 135 Processing helix chain 'Z' and resid 158 through 169 Processing helix chain 'Z' and resid 179 through 193 Processing helix chain 'Z' and resid 285 through 287 No H-bonds generated for 'chain 'Z' and resid 285 through 287' Processing helix chain '0' and resid 11 through 16 Processing helix chain '0' and resid 17 through 19 No H-bonds generated for 'chain '0' and resid 17 through 19' Processing helix chain '0' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 0 38 " --> pdb=" O ARG 0 34 " (cutoff:3.500A) Processing helix chain '0' and resid 100 through 106 Processing helix chain '0' and resid 111 through 135 Processing helix chain '0' and resid 158 through 169 Processing helix chain '0' and resid 179 through 193 Processing helix chain '0' and resid 285 through 287 No H-bonds generated for 'chain '0' and resid 285 through 287' Processing helix chain '1' and resid 11 through 16 Processing helix chain '1' and resid 17 through 19 No H-bonds generated for 'chain '1' and resid 17 through 19' Processing helix chain '1' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 1 38 " --> pdb=" O ARG 1 34 " (cutoff:3.500A) Processing helix chain '1' and resid 100 through 106 Processing helix chain '1' and resid 111 through 135 Processing helix chain '1' and resid 158 through 169 Processing helix chain '1' and resid 179 through 193 Processing helix chain '1' and resid 285 through 287 No H-bonds generated for 'chain '1' and resid 285 through 287' Processing helix chain '2' and resid 11 through 16 Processing helix chain '2' and resid 17 through 19 No H-bonds generated for 'chain '2' and resid 17 through 19' Processing helix chain '2' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 2 38 " --> pdb=" O ARG 2 34 " (cutoff:3.500A) Processing helix chain '2' and resid 100 through 106 Processing helix chain '2' and resid 111 through 135 Processing helix chain '2' and resid 158 through 169 Processing helix chain '2' and resid 179 through 193 Processing helix chain '2' and resid 285 through 287 No H-bonds generated for 'chain '2' and resid 285 through 287' Processing helix chain '3' and resid 11 through 16 Processing helix chain '3' and resid 17 through 19 No H-bonds generated for 'chain '3' and resid 17 through 19' Processing helix chain '3' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 3 38 " --> pdb=" O ARG 3 34 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 106 Processing helix chain '3' and resid 111 through 135 Processing helix chain '3' and resid 158 through 169 Processing helix chain '3' and resid 179 through 193 Processing helix chain '3' and resid 285 through 287 No H-bonds generated for 'chain '3' and resid 285 through 287' Processing helix chain '4' and resid 11 through 16 Processing helix chain '4' and resid 17 through 19 No H-bonds generated for 'chain '4' and resid 17 through 19' Processing helix chain '4' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 4 38 " --> pdb=" O ARG 4 34 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 106 Processing helix chain '4' and resid 111 through 135 Processing helix chain '4' and resid 158 through 169 Processing helix chain '4' and resid 179 through 193 Processing helix chain '4' and resid 285 through 287 No H-bonds generated for 'chain '4' and resid 285 through 287' Processing helix chain '5' and resid 11 through 16 Processing helix chain '5' and resid 17 through 19 No H-bonds generated for 'chain '5' and resid 17 through 19' Processing helix chain '5' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 5 38 " --> pdb=" O ARG 5 34 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 106 Processing helix chain '5' and resid 111 through 135 Processing helix chain '5' and resid 158 through 169 Processing helix chain '5' and resid 179 through 193 Processing helix chain '5' and resid 285 through 287 No H-bonds generated for 'chain '5' and resid 285 through 287' Processing helix chain '6' and resid 11 through 16 Processing helix chain '6' and resid 17 through 19 No H-bonds generated for 'chain '6' and resid 17 through 19' Processing helix chain '6' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 6 38 " --> pdb=" O ARG 6 34 " (cutoff:3.500A) Processing helix chain '6' and resid 100 through 106 Processing helix chain '6' and resid 111 through 135 Processing helix chain '6' and resid 158 through 169 Processing helix chain '6' and resid 179 through 193 Processing helix chain '6' and resid 285 through 287 No H-bonds generated for 'chain '6' and resid 285 through 287' Processing helix chain '7' and resid 11 through 16 Processing helix chain '7' and resid 17 through 19 No H-bonds generated for 'chain '7' and resid 17 through 19' Processing helix chain '7' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG 7 38 " --> pdb=" O ARG 7 34 " (cutoff:3.500A) Processing helix chain '7' and resid 100 through 106 Processing helix chain '7' and resid 111 through 135 Processing helix chain '7' and resid 158 through 169 Processing helix chain '7' and resid 179 through 193 Processing helix chain '7' and resid 285 through 287 No H-bonds generated for 'chain '7' and resid 285 through 287' Processing helix chain '8' and resid 11 through 16 Processing helix chain '8' and resid 17 through 19 No H-bonds generated for 'chain '8' and resid 17 through 19' Processing helix chain '8' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 8 38 " --> pdb=" O ARG 8 34 " (cutoff:3.500A) Processing helix chain '8' and resid 100 through 106 Processing helix chain '8' and resid 111 through 135 Processing helix chain '8' and resid 158 through 169 Processing helix chain '8' and resid 179 through 193 Processing helix chain '8' and resid 285 through 287 No H-bonds generated for 'chain '8' and resid 285 through 287' Processing helix chain '9' and resid 11 through 16 Processing helix chain '9' and resid 17 through 19 No H-bonds generated for 'chain '9' and resid 17 through 19' Processing helix chain '9' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG 9 38 " --> pdb=" O ARG 9 34 " (cutoff:3.500A) Processing helix chain '9' and resid 100 through 106 Processing helix chain '9' and resid 111 through 135 Processing helix chain '9' and resid 158 through 169 Processing helix chain '9' and resid 179 through 193 Processing helix chain '9' and resid 285 through 287 No H-bonds generated for 'chain '9' and resid 285 through 287' Processing helix chain 'a' and resid 11 through 16 Processing helix chain 'a' and resid 17 through 19 No H-bonds generated for 'chain 'a' and resid 17 through 19' Processing helix chain 'a' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG a 38 " --> pdb=" O ARG a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 106 Processing helix chain 'a' and resid 111 through 135 Processing helix chain 'a' and resid 158 through 169 Processing helix chain 'a' and resid 179 through 193 Processing helix chain 'a' and resid 285 through 287 No H-bonds generated for 'chain 'a' and resid 285 through 287' Processing helix chain 'b' and resid 11 through 16 Processing helix chain 'b' and resid 17 through 19 No H-bonds generated for 'chain 'b' and resid 17 through 19' Processing helix chain 'b' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG b 38 " --> pdb=" O ARG b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 106 Processing helix chain 'b' and resid 111 through 135 Processing helix chain 'b' and resid 158 through 169 Processing helix chain 'b' and resid 179 through 193 Processing helix chain 'b' and resid 285 through 287 No H-bonds generated for 'chain 'b' and resid 285 through 287' Processing helix chain 'c' and resid 11 through 16 Processing helix chain 'c' and resid 17 through 19 No H-bonds generated for 'chain 'c' and resid 17 through 19' Processing helix chain 'c' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG c 38 " --> pdb=" O ARG c 34 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 106 Processing helix chain 'c' and resid 111 through 135 Processing helix chain 'c' and resid 158 through 169 Processing helix chain 'c' and resid 179 through 193 Processing helix chain 'c' and resid 285 through 287 No H-bonds generated for 'chain 'c' and resid 285 through 287' Processing helix chain 'd' and resid 11 through 16 Processing helix chain 'd' and resid 17 through 19 No H-bonds generated for 'chain 'd' and resid 17 through 19' Processing helix chain 'd' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG d 38 " --> pdb=" O ARG d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 100 through 106 Processing helix chain 'd' and resid 111 through 135 Processing helix chain 'd' and resid 158 through 169 Processing helix chain 'd' and resid 179 through 193 Processing helix chain 'd' and resid 285 through 287 No H-bonds generated for 'chain 'd' and resid 285 through 287' Processing helix chain 'e' and resid 11 through 16 Processing helix chain 'e' and resid 17 through 19 No H-bonds generated for 'chain 'e' and resid 17 through 19' Processing helix chain 'e' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG e 38 " --> pdb=" O ARG e 34 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 106 Processing helix chain 'e' and resid 111 through 135 Processing helix chain 'e' and resid 158 through 169 Processing helix chain 'e' and resid 179 through 193 Processing helix chain 'e' and resid 285 through 287 No H-bonds generated for 'chain 'e' and resid 285 through 287' Processing helix chain 'f' and resid 11 through 16 Processing helix chain 'f' and resid 17 through 19 No H-bonds generated for 'chain 'f' and resid 17 through 19' Processing helix chain 'f' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG f 38 " --> pdb=" O ARG f 34 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 106 Processing helix chain 'f' and resid 111 through 135 Processing helix chain 'f' and resid 158 through 169 Processing helix chain 'f' and resid 179 through 193 Processing helix chain 'f' and resid 285 through 287 No H-bonds generated for 'chain 'f' and resid 285 through 287' Processing helix chain 'g' and resid 11 through 16 Processing helix chain 'g' and resid 17 through 19 No H-bonds generated for 'chain 'g' and resid 17 through 19' Processing helix chain 'g' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG g 38 " --> pdb=" O ARG g 34 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 106 Processing helix chain 'g' and resid 111 through 135 Processing helix chain 'g' and resid 158 through 169 Processing helix chain 'g' and resid 179 through 193 Processing helix chain 'g' and resid 285 through 287 No H-bonds generated for 'chain 'g' and resid 285 through 287' Processing helix chain 'h' and resid 11 through 16 Processing helix chain 'h' and resid 17 through 19 No H-bonds generated for 'chain 'h' and resid 17 through 19' Processing helix chain 'h' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG h 38 " --> pdb=" O ARG h 34 " (cutoff:3.500A) Processing helix chain 'h' and resid 100 through 106 Processing helix chain 'h' and resid 111 through 135 Processing helix chain 'h' and resid 158 through 169 Processing helix chain 'h' and resid 179 through 193 Processing helix chain 'h' and resid 285 through 287 No H-bonds generated for 'chain 'h' and resid 285 through 287' Processing helix chain 'i' and resid 11 through 16 Processing helix chain 'i' and resid 17 through 19 No H-bonds generated for 'chain 'i' and resid 17 through 19' Processing helix chain 'i' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG i 38 " --> pdb=" O ARG i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 100 through 106 Processing helix chain 'i' and resid 111 through 135 Processing helix chain 'i' and resid 158 through 169 Processing helix chain 'i' and resid 179 through 193 Processing helix chain 'i' and resid 285 through 287 No H-bonds generated for 'chain 'i' and resid 285 through 287' Processing helix chain 'j' and resid 11 through 16 Processing helix chain 'j' and resid 17 through 19 No H-bonds generated for 'chain 'j' and resid 17 through 19' Processing helix chain 'j' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG j 38 " --> pdb=" O ARG j 34 " (cutoff:3.500A) Processing helix chain 'j' and resid 100 through 106 Processing helix chain 'j' and resid 111 through 135 Processing helix chain 'j' and resid 158 through 169 Processing helix chain 'j' and resid 179 through 193 Processing helix chain 'j' and resid 285 through 287 No H-bonds generated for 'chain 'j' and resid 285 through 287' Processing helix chain 'k' and resid 11 through 16 Processing helix chain 'k' and resid 17 through 19 No H-bonds generated for 'chain 'k' and resid 17 through 19' Processing helix chain 'k' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG k 38 " --> pdb=" O ARG k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 106 Processing helix chain 'k' and resid 111 through 135 Processing helix chain 'k' and resid 158 through 169 Processing helix chain 'k' and resid 179 through 193 Processing helix chain 'k' and resid 285 through 287 No H-bonds generated for 'chain 'k' and resid 285 through 287' Processing helix chain 'l' and resid 11 through 16 Processing helix chain 'l' and resid 17 through 19 No H-bonds generated for 'chain 'l' and resid 17 through 19' Processing helix chain 'l' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG l 38 " --> pdb=" O ARG l 34 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 106 Processing helix chain 'l' and resid 111 through 135 Processing helix chain 'l' and resid 158 through 169 Processing helix chain 'l' and resid 179 through 193 Processing helix chain 'l' and resid 285 through 287 No H-bonds generated for 'chain 'l' and resid 285 through 287' Processing helix chain 'm' and resid 11 through 16 Processing helix chain 'm' and resid 17 through 19 No H-bonds generated for 'chain 'm' and resid 17 through 19' Processing helix chain 'm' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG m 38 " --> pdb=" O ARG m 34 " (cutoff:3.500A) Processing helix chain 'm' and resid 100 through 106 Processing helix chain 'm' and resid 111 through 135 Processing helix chain 'm' and resid 158 through 169 Processing helix chain 'm' and resid 179 through 193 Processing helix chain 'm' and resid 285 through 287 No H-bonds generated for 'chain 'm' and resid 285 through 287' Processing helix chain 'n' and resid 11 through 16 Processing helix chain 'n' and resid 17 through 19 No H-bonds generated for 'chain 'n' and resid 17 through 19' Processing helix chain 'n' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG n 38 " --> pdb=" O ARG n 34 " (cutoff:3.500A) Processing helix chain 'n' and resid 100 through 106 Processing helix chain 'n' and resid 111 through 135 Processing helix chain 'n' and resid 158 through 169 Processing helix chain 'n' and resid 179 through 193 Processing helix chain 'n' and resid 285 through 287 No H-bonds generated for 'chain 'n' and resid 285 through 287' Processing helix chain 'o' and resid 11 through 16 Processing helix chain 'o' and resid 17 through 19 No H-bonds generated for 'chain 'o' and resid 17 through 19' Processing helix chain 'o' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG o 38 " --> pdb=" O ARG o 34 " (cutoff:3.500A) Processing helix chain 'o' and resid 100 through 106 Processing helix chain 'o' and resid 111 through 135 Processing helix chain 'o' and resid 158 through 169 Processing helix chain 'o' and resid 179 through 193 Processing helix chain 'o' and resid 285 through 287 No H-bonds generated for 'chain 'o' and resid 285 through 287' Processing helix chain 'p' and resid 11 through 16 Processing helix chain 'p' and resid 17 through 19 No H-bonds generated for 'chain 'p' and resid 17 through 19' Processing helix chain 'p' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG p 38 " --> pdb=" O ARG p 34 " (cutoff:3.500A) Processing helix chain 'p' and resid 100 through 106 Processing helix chain 'p' and resid 111 through 135 Processing helix chain 'p' and resid 158 through 169 Processing helix chain 'p' and resid 179 through 193 Processing helix chain 'p' and resid 285 through 287 No H-bonds generated for 'chain 'p' and resid 285 through 287' Processing helix chain 'q' and resid 11 through 16 Processing helix chain 'q' and resid 17 through 19 No H-bonds generated for 'chain 'q' and resid 17 through 19' Processing helix chain 'q' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG q 38 " --> pdb=" O ARG q 34 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 106 Processing helix chain 'q' and resid 111 through 135 Processing helix chain 'q' and resid 158 through 169 Processing helix chain 'q' and resid 179 through 193 Processing helix chain 'q' and resid 285 through 287 No H-bonds generated for 'chain 'q' and resid 285 through 287' Processing helix chain 'r' and resid 11 through 16 Processing helix chain 'r' and resid 17 through 19 No H-bonds generated for 'chain 'r' and resid 17 through 19' Processing helix chain 'r' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG r 38 " --> pdb=" O ARG r 34 " (cutoff:3.500A) Processing helix chain 'r' and resid 100 through 106 Processing helix chain 'r' and resid 111 through 135 Processing helix chain 'r' and resid 158 through 169 Processing helix chain 'r' and resid 179 through 193 Processing helix chain 'r' and resid 285 through 287 No H-bonds generated for 'chain 'r' and resid 285 through 287' Processing helix chain 's' and resid 11 through 16 Processing helix chain 's' and resid 17 through 19 No H-bonds generated for 'chain 's' and resid 17 through 19' Processing helix chain 's' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG s 38 " --> pdb=" O ARG s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 100 through 106 Processing helix chain 's' and resid 111 through 135 Processing helix chain 's' and resid 158 through 169 Processing helix chain 's' and resid 179 through 193 Processing helix chain 's' and resid 285 through 287 No H-bonds generated for 'chain 's' and resid 285 through 287' Processing helix chain 't' and resid 11 through 16 Processing helix chain 't' and resid 17 through 19 No H-bonds generated for 'chain 't' and resid 17 through 19' Processing helix chain 't' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG t 38 " --> pdb=" O ARG t 34 " (cutoff:3.500A) Processing helix chain 't' and resid 100 through 106 Processing helix chain 't' and resid 111 through 135 Processing helix chain 't' and resid 158 through 169 Processing helix chain 't' and resid 179 through 193 Processing helix chain 't' and resid 285 through 287 No H-bonds generated for 'chain 't' and resid 285 through 287' Processing helix chain 'u' and resid 11 through 16 Processing helix chain 'u' and resid 17 through 19 No H-bonds generated for 'chain 'u' and resid 17 through 19' Processing helix chain 'u' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG u 38 " --> pdb=" O ARG u 34 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 106 Processing helix chain 'u' and resid 111 through 135 Processing helix chain 'u' and resid 158 through 169 Processing helix chain 'u' and resid 179 through 193 Processing helix chain 'u' and resid 285 through 287 No H-bonds generated for 'chain 'u' and resid 285 through 287' Processing helix chain 'v' and resid 11 through 16 Processing helix chain 'v' and resid 17 through 19 No H-bonds generated for 'chain 'v' and resid 17 through 19' Processing helix chain 'v' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG v 38 " --> pdb=" O ARG v 34 " (cutoff:3.500A) Processing helix chain 'v' and resid 100 through 106 Processing helix chain 'v' and resid 111 through 135 Processing helix chain 'v' and resid 158 through 169 Processing helix chain 'v' and resid 179 through 193 Processing helix chain 'v' and resid 285 through 287 No H-bonds generated for 'chain 'v' and resid 285 through 287' Processing helix chain 'w' and resid 11 through 16 Processing helix chain 'w' and resid 17 through 19 No H-bonds generated for 'chain 'w' and resid 17 through 19' Processing helix chain 'w' and resid 34 through 40 removed outlier: 3.554A pdb=" N ARG w 38 " --> pdb=" O ARG w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 100 through 106 Processing helix chain 'w' and resid 111 through 135 Processing helix chain 'w' and resid 158 through 169 Processing helix chain 'w' and resid 179 through 193 Processing helix chain 'w' and resid 285 through 287 No H-bonds generated for 'chain 'w' and resid 285 through 287' Processing helix chain 'x' and resid 11 through 16 Processing helix chain 'x' and resid 17 through 19 No H-bonds generated for 'chain 'x' and resid 17 through 19' Processing helix chain 'x' and resid 34 through 40 removed outlier: 3.555A pdb=" N ARG x 38 " --> pdb=" O ARG x 34 " (cutoff:3.500A) Processing helix chain 'x' and resid 100 through 106 Processing helix chain 'x' and resid 111 through 135 Processing helix chain 'x' and resid 158 through 169 Processing helix chain 'x' and resid 179 through 193 Processing helix chain 'x' and resid 285 through 287 No H-bonds generated for 'chain 'x' and resid 285 through 287' Processing sheet with id= 1, first strand: chain 'A' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS A 41 " --> pdb=" O VAL A 242 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS A 41 " --> pdb=" O VAL A 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU A 270 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE A 265 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER A 272 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU A 258 " --> pdb=" O GLN A 254 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG A 85 " --> pdb=" O VAL A 52 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL A 150 " --> pdb=" O ASP A 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL A 295 " --> pdb=" O VAL A 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN A 294 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR A 228 " --> pdb=" O ASN A 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE A 208 " --> pdb=" O LEU A 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER A 206 " --> pdb=" O PRO A 217 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS B 41 " --> pdb=" O VAL B 242 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS B 41 " --> pdb=" O VAL B 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU B 270 " --> pdb=" O ILE B 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE B 265 " --> pdb=" O LEU B 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER B 272 " --> pdb=" O MET B 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU B 258 " --> pdb=" O GLN B 254 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG B 85 " --> pdb=" O VAL B 52 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL B 150 " --> pdb=" O ASP B 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL B 295 " --> pdb=" O VAL B 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN B 294 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR B 228 " --> pdb=" O ASN B 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE B 208 " --> pdb=" O LEU B 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER B 206 " --> pdb=" O PRO B 217 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS C 41 " --> pdb=" O VAL C 242 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS C 41 " --> pdb=" O VAL C 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU C 270 " --> pdb=" O ILE C 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE C 265 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER C 272 " --> pdb=" O MET C 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU C 258 " --> pdb=" O GLN C 254 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG C 85 " --> pdb=" O VAL C 52 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL C 150 " --> pdb=" O ASP C 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL C 295 " --> pdb=" O VAL C 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN C 294 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR C 228 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE C 208 " --> pdb=" O LEU C 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER C 206 " --> pdb=" O PRO C 217 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS D 41 " --> pdb=" O VAL D 242 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS D 41 " --> pdb=" O VAL D 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU D 270 " --> pdb=" O ILE D 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE D 265 " --> pdb=" O LEU D 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER D 272 " --> pdb=" O MET D 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU D 258 " --> pdb=" O GLN D 254 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG D 85 " --> pdb=" O VAL D 52 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL D 150 " --> pdb=" O ASP D 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL D 295 " --> pdb=" O VAL D 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN D 294 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR D 228 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE D 208 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER D 206 " --> pdb=" O PRO D 217 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS E 41 " --> pdb=" O VAL E 242 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS E 41 " --> pdb=" O VAL E 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU E 270 " --> pdb=" O ILE E 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE E 265 " --> pdb=" O LEU E 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER E 272 " --> pdb=" O MET E 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU E 258 " --> pdb=" O GLN E 254 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG E 85 " --> pdb=" O VAL E 52 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL E 150 " --> pdb=" O ASP E 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL E 295 " --> pdb=" O VAL E 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN E 294 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR E 228 " --> pdb=" O ASN E 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE E 208 " --> pdb=" O LEU E 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER E 206 " --> pdb=" O PRO E 217 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS F 41 " --> pdb=" O VAL F 242 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS F 41 " --> pdb=" O VAL F 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU F 270 " --> pdb=" O ILE F 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE F 265 " --> pdb=" O LEU F 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER F 272 " --> pdb=" O MET F 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU F 258 " --> pdb=" O GLN F 254 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG F 85 " --> pdb=" O VAL F 52 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL F 150 " --> pdb=" O ASP F 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL F 295 " --> pdb=" O VAL F 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN F 294 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR F 228 " --> pdb=" O ASN F 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE F 208 " --> pdb=" O LEU F 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER F 206 " --> pdb=" O PRO F 217 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS G 41 " --> pdb=" O VAL G 242 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS G 41 " --> pdb=" O VAL G 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU G 270 " --> pdb=" O ILE G 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE G 265 " --> pdb=" O LEU G 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER G 272 " --> pdb=" O MET G 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU G 258 " --> pdb=" O GLN G 254 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG G 85 " --> pdb=" O VAL G 52 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL G 150 " --> pdb=" O ASP G 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL G 295 " --> pdb=" O VAL G 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN G 294 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR G 228 " --> pdb=" O ASN G 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE G 208 " --> pdb=" O LEU G 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER G 206 " --> pdb=" O PRO G 217 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS H 41 " --> pdb=" O VAL H 242 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS H 41 " --> pdb=" O VAL H 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU H 270 " --> pdb=" O ILE H 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE H 265 " --> pdb=" O LEU H 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER H 272 " --> pdb=" O MET H 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU H 258 " --> pdb=" O GLN H 254 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG H 85 " --> pdb=" O VAL H 52 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL H 150 " --> pdb=" O ASP H 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL H 295 " --> pdb=" O VAL H 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN H 294 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR H 228 " --> pdb=" O ASN H 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE H 208 " --> pdb=" O LEU H 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER H 206 " --> pdb=" O PRO H 217 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS I 41 " --> pdb=" O VAL I 242 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS I 41 " --> pdb=" O VAL I 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU I 270 " --> pdb=" O ILE I 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE I 265 " --> pdb=" O LEU I 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER I 272 " --> pdb=" O MET I 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU I 258 " --> pdb=" O GLN I 254 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG I 85 " --> pdb=" O VAL I 52 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL I 150 " --> pdb=" O ASP I 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL I 295 " --> pdb=" O VAL I 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN I 294 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR I 228 " --> pdb=" O ASN I 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE I 208 " --> pdb=" O LEU I 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER I 206 " --> pdb=" O PRO I 217 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS J 41 " --> pdb=" O VAL J 242 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS J 41 " --> pdb=" O VAL J 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU J 270 " --> pdb=" O ILE J 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE J 265 " --> pdb=" O LEU J 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER J 272 " --> pdb=" O MET J 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU J 258 " --> pdb=" O GLN J 254 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG J 85 " --> pdb=" O VAL J 52 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL J 150 " --> pdb=" O ASP J 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL J 295 " --> pdb=" O VAL J 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN J 294 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR J 228 " --> pdb=" O ASN J 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE J 208 " --> pdb=" O LEU J 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER J 206 " --> pdb=" O PRO J 217 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS K 41 " --> pdb=" O VAL K 242 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS K 41 " --> pdb=" O VAL K 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU K 270 " --> pdb=" O ILE K 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE K 265 " --> pdb=" O LEU K 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER K 272 " --> pdb=" O MET K 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU K 258 " --> pdb=" O GLN K 254 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG K 85 " --> pdb=" O VAL K 52 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL K 150 " --> pdb=" O ASP K 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL K 295 " --> pdb=" O VAL K 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN K 294 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR K 228 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE K 208 " --> pdb=" O LEU K 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER K 206 " --> pdb=" O PRO K 217 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS L 41 " --> pdb=" O VAL L 242 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS L 41 " --> pdb=" O VAL L 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU L 270 " --> pdb=" O ILE L 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE L 265 " --> pdb=" O LEU L 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER L 272 " --> pdb=" O MET L 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU L 258 " --> pdb=" O GLN L 254 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG L 85 " --> pdb=" O VAL L 52 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL L 150 " --> pdb=" O ASP L 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL L 295 " --> pdb=" O VAL L 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN L 294 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR L 228 " --> pdb=" O ASN L 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE L 208 " --> pdb=" O LEU L 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER L 206 " --> pdb=" O PRO L 217 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS M 41 " --> pdb=" O VAL M 242 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS M 41 " --> pdb=" O VAL M 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU M 270 " --> pdb=" O ILE M 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE M 265 " --> pdb=" O LEU M 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER M 272 " --> pdb=" O MET M 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU M 258 " --> pdb=" O GLN M 254 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG M 85 " --> pdb=" O VAL M 52 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL M 150 " --> pdb=" O ASP M 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL M 295 " --> pdb=" O VAL M 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN M 294 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR M 228 " --> pdb=" O ASN M 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE M 208 " --> pdb=" O LEU M 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER M 206 " --> pdb=" O PRO M 217 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS N 41 " --> pdb=" O VAL N 242 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS N 41 " --> pdb=" O VAL N 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU N 270 " --> pdb=" O ILE N 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE N 265 " --> pdb=" O LEU N 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER N 272 " --> pdb=" O MET N 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU N 258 " --> pdb=" O GLN N 254 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG N 85 " --> pdb=" O VAL N 52 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL N 150 " --> pdb=" O ASP N 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL N 295 " --> pdb=" O VAL N 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN N 294 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR N 228 " --> pdb=" O ASN N 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE N 208 " --> pdb=" O LEU N 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER N 206 " --> pdb=" O PRO N 217 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS O 41 " --> pdb=" O VAL O 242 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS O 41 " --> pdb=" O VAL O 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU O 270 " --> pdb=" O ILE O 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE O 265 " --> pdb=" O LEU O 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER O 272 " --> pdb=" O MET O 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU O 258 " --> pdb=" O GLN O 254 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG O 85 " --> pdb=" O VAL O 52 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL O 150 " --> pdb=" O ASP O 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL O 295 " --> pdb=" O VAL O 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN O 294 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR O 228 " --> pdb=" O ASN O 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE O 208 " --> pdb=" O LEU O 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER O 206 " --> pdb=" O PRO O 217 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS P 41 " --> pdb=" O VAL P 242 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS P 41 " --> pdb=" O VAL P 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU P 270 " --> pdb=" O ILE P 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE P 265 " --> pdb=" O LEU P 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER P 272 " --> pdb=" O MET P 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU P 258 " --> pdb=" O GLN P 254 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG P 85 " --> pdb=" O VAL P 52 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL P 150 " --> pdb=" O ASP P 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL P 295 " --> pdb=" O VAL P 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN P 294 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR P 228 " --> pdb=" O ASN P 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE P 208 " --> pdb=" O LEU P 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER P 206 " --> pdb=" O PRO P 217 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Q 41 " --> pdb=" O VAL Q 242 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Q 41 " --> pdb=" O VAL Q 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Q 270 " --> pdb=" O ILE Q 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Q 265 " --> pdb=" O LEU Q 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER Q 272 " --> pdb=" O MET Q 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU Q 258 " --> pdb=" O GLN Q 254 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Q 85 " --> pdb=" O VAL Q 52 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Q 150 " --> pdb=" O ASP Q 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Q 295 " --> pdb=" O VAL Q 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Q 294 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR Q 228 " --> pdb=" O ASN Q 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Q 208 " --> pdb=" O LEU Q 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Q 206 " --> pdb=" O PRO Q 217 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS R 41 " --> pdb=" O VAL R 242 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS R 41 " --> pdb=" O VAL R 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU R 270 " --> pdb=" O ILE R 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE R 265 " --> pdb=" O LEU R 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER R 272 " --> pdb=" O MET R 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU R 258 " --> pdb=" O GLN R 254 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG R 85 " --> pdb=" O VAL R 52 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL R 150 " --> pdb=" O ASP R 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL R 295 " --> pdb=" O VAL R 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN R 294 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR R 228 " --> pdb=" O ASN R 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE R 208 " --> pdb=" O LEU R 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER R 206 " --> pdb=" O PRO R 217 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS S 41 " --> pdb=" O VAL S 242 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS S 41 " --> pdb=" O VAL S 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU S 270 " --> pdb=" O ILE S 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE S 265 " --> pdb=" O LEU S 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER S 272 " --> pdb=" O MET S 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU S 258 " --> pdb=" O GLN S 254 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG S 85 " --> pdb=" O VAL S 52 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL S 150 " --> pdb=" O ASP S 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL S 295 " --> pdb=" O VAL S 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN S 294 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR S 228 " --> pdb=" O ASN S 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE S 208 " --> pdb=" O LEU S 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER S 206 " --> pdb=" O PRO S 217 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS T 41 " --> pdb=" O VAL T 242 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS T 41 " --> pdb=" O VAL T 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU T 270 " --> pdb=" O ILE T 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE T 265 " --> pdb=" O LEU T 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER T 272 " --> pdb=" O MET T 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU T 258 " --> pdb=" O GLN T 254 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG T 85 " --> pdb=" O VAL T 52 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL T 150 " --> pdb=" O ASP T 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL T 295 " --> pdb=" O VAL T 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN T 294 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR T 228 " --> pdb=" O ASN T 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE T 208 " --> pdb=" O LEU T 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER T 206 " --> pdb=" O PRO T 217 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS U 41 " --> pdb=" O VAL U 242 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS U 41 " --> pdb=" O VAL U 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU U 270 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE U 265 " --> pdb=" O LEU U 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER U 272 " --> pdb=" O MET U 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU U 258 " --> pdb=" O GLN U 254 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG U 85 " --> pdb=" O VAL U 52 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL U 150 " --> pdb=" O ASP U 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL U 295 " --> pdb=" O VAL U 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN U 294 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR U 228 " --> pdb=" O ASN U 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE U 208 " --> pdb=" O LEU U 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER U 206 " --> pdb=" O PRO U 217 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS V 41 " --> pdb=" O VAL V 242 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS V 41 " --> pdb=" O VAL V 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU V 270 " --> pdb=" O ILE V 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE V 265 " --> pdb=" O LEU V 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER V 272 " --> pdb=" O MET V 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU V 258 " --> pdb=" O GLN V 254 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG V 85 " --> pdb=" O VAL V 52 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL V 150 " --> pdb=" O ASP V 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL V 295 " --> pdb=" O VAL V 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN V 294 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR V 228 " --> pdb=" O ASN V 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE V 208 " --> pdb=" O LEU V 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER V 206 " --> pdb=" O PRO V 217 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS W 41 " --> pdb=" O VAL W 242 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS W 41 " --> pdb=" O VAL W 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU W 270 " --> pdb=" O ILE W 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE W 265 " --> pdb=" O LEU W 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER W 272 " --> pdb=" O MET W 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU W 258 " --> pdb=" O GLN W 254 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG W 85 " --> pdb=" O VAL W 52 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL W 150 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL W 295 " --> pdb=" O VAL W 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN W 294 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR W 228 " --> pdb=" O ASN W 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE W 208 " --> pdb=" O LEU W 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER W 206 " --> pdb=" O PRO W 217 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS X 41 " --> pdb=" O VAL X 242 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS X 41 " --> pdb=" O VAL X 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU X 270 " --> pdb=" O ILE X 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE X 265 " --> pdb=" O LEU X 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER X 272 " --> pdb=" O MET X 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU X 258 " --> pdb=" O GLN X 254 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG X 85 " --> pdb=" O VAL X 52 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL X 150 " --> pdb=" O ASP X 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL X 295 " --> pdb=" O VAL X 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN X 294 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR X 228 " --> pdb=" O ASN X 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE X 208 " --> pdb=" O LEU X 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER X 206 " --> pdb=" O PRO X 217 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Y 41 " --> pdb=" O VAL Y 242 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Y 41 " --> pdb=" O VAL Y 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Y 270 " --> pdb=" O ILE Y 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Y 265 " --> pdb=" O LEU Y 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER Y 272 " --> pdb=" O MET Y 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU Y 258 " --> pdb=" O GLN Y 254 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Y 85 " --> pdb=" O VAL Y 52 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Y 150 " --> pdb=" O ASP Y 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Y 295 " --> pdb=" O VAL Y 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Y 294 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR Y 228 " --> pdb=" O ASN Y 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Y 208 " --> pdb=" O LEU Y 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Y 206 " --> pdb=" O PRO Y 217 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Z 41 " --> pdb=" O VAL Z 242 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS Z 41 " --> pdb=" O VAL Z 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU Z 270 " --> pdb=" O ILE Z 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE Z 265 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER Z 272 " --> pdb=" O MET Z 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU Z 258 " --> pdb=" O GLN Z 254 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG Z 85 " --> pdb=" O VAL Z 52 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL Z 150 " --> pdb=" O ASP Z 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL Z 295 " --> pdb=" O VAL Z 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN Z 294 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR Z 228 " --> pdb=" O ASN Z 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE Z 208 " --> pdb=" O LEU Z 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER Z 206 " --> pdb=" O PRO Z 217 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 0 41 " --> pdb=" O VAL 0 242 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 0 41 " --> pdb=" O VAL 0 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 0 270 " --> pdb=" O ILE 0 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE 0 265 " --> pdb=" O LEU 0 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 0 272 " --> pdb=" O MET 0 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 0 258 " --> pdb=" O GLN 0 254 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 0 85 " --> pdb=" O VAL 0 52 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 0 150 " --> pdb=" O ASP 0 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 0 295 " --> pdb=" O VAL 0 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 0 294 " --> pdb=" O THR 0 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 0 228 " --> pdb=" O ASN 0 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 0 208 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 0 206 " --> pdb=" O PRO 0 217 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 1 41 " --> pdb=" O VAL 1 242 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 1 41 " --> pdb=" O VAL 1 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 1 270 " --> pdb=" O ILE 1 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 1 265 " --> pdb=" O LEU 1 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 1 272 " --> pdb=" O MET 1 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 1 258 " --> pdb=" O GLN 1 254 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 1 85 " --> pdb=" O VAL 1 52 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 1 150 " --> pdb=" O ASP 1 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 1 295 " --> pdb=" O VAL 1 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 1 294 " --> pdb=" O THR 1 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 1 228 " --> pdb=" O ASN 1 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 1 208 " --> pdb=" O LEU 1 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 1 206 " --> pdb=" O PRO 1 217 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 2 41 " --> pdb=" O VAL 2 242 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 2 41 " --> pdb=" O VAL 2 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 2 270 " --> pdb=" O ILE 2 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 2 265 " --> pdb=" O LEU 2 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 2 272 " --> pdb=" O MET 2 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 2 258 " --> pdb=" O GLN 2 254 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 2 85 " --> pdb=" O VAL 2 52 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 2 150 " --> pdb=" O ASP 2 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 2 295 " --> pdb=" O VAL 2 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 2 294 " --> pdb=" O THR 2 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 2 228 " --> pdb=" O ASN 2 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 2 208 " --> pdb=" O LEU 2 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 2 206 " --> pdb=" O PRO 2 217 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 3 41 " --> pdb=" O VAL 3 242 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 3 41 " --> pdb=" O VAL 3 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 3 270 " --> pdb=" O ILE 3 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 3 265 " --> pdb=" O LEU 3 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 3 272 " --> pdb=" O MET 3 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 3 258 " --> pdb=" O GLN 3 254 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 3 85 " --> pdb=" O VAL 3 52 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 3 150 " --> pdb=" O ASP 3 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 3 295 " --> pdb=" O VAL 3 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 3 294 " --> pdb=" O THR 3 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 3 228 " --> pdb=" O ASN 3 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 3 208 " --> pdb=" O LEU 3 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER 3 206 " --> pdb=" O PRO 3 217 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 4 41 " --> pdb=" O VAL 4 242 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 4 41 " --> pdb=" O VAL 4 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 4 270 " --> pdb=" O ILE 4 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 4 265 " --> pdb=" O LEU 4 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 4 272 " --> pdb=" O MET 4 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 4 258 " --> pdb=" O GLN 4 254 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 4 85 " --> pdb=" O VAL 4 52 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 4 150 " --> pdb=" O ASP 4 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 4 295 " --> pdb=" O VAL 4 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 4 294 " --> pdb=" O THR 4 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 4 228 " --> pdb=" O ASN 4 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 4 208 " --> pdb=" O LEU 4 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 4 206 " --> pdb=" O PRO 4 217 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 5 41 " --> pdb=" O VAL 5 242 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 5 41 " --> pdb=" O VAL 5 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 5 270 " --> pdb=" O ILE 5 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 5 265 " --> pdb=" O LEU 5 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 5 272 " --> pdb=" O MET 5 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 5 258 " --> pdb=" O GLN 5 254 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 5 85 " --> pdb=" O VAL 5 52 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 5 150 " --> pdb=" O ASP 5 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 5 295 " --> pdb=" O VAL 5 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 5 294 " --> pdb=" O THR 5 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 5 228 " --> pdb=" O ASN 5 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 5 208 " --> pdb=" O LEU 5 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 5 206 " --> pdb=" O PRO 5 217 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 6 41 " --> pdb=" O VAL 6 242 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 6 41 " --> pdb=" O VAL 6 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 6 270 " --> pdb=" O ILE 6 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 6 265 " --> pdb=" O LEU 6 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 6 272 " --> pdb=" O MET 6 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 6 258 " --> pdb=" O GLN 6 254 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 6 85 " --> pdb=" O VAL 6 52 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 6 150 " --> pdb=" O ASP 6 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 6 295 " --> pdb=" O VAL 6 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 6 294 " --> pdb=" O THR 6 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 6 228 " --> pdb=" O ASN 6 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 6 208 " --> pdb=" O LEU 6 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER 6 206 " --> pdb=" O PRO 6 217 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 7 41 " --> pdb=" O VAL 7 242 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 7 41 " --> pdb=" O VAL 7 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 7 270 " --> pdb=" O ILE 7 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 7 265 " --> pdb=" O LEU 7 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 7 272 " --> pdb=" O MET 7 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU 7 258 " --> pdb=" O GLN 7 254 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 7 85 " --> pdb=" O VAL 7 52 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 7 150 " --> pdb=" O ASP 7 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 7 295 " --> pdb=" O VAL 7 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 7 294 " --> pdb=" O THR 7 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR 7 228 " --> pdb=" O ASN 7 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 7 208 " --> pdb=" O LEU 7 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 7 206 " --> pdb=" O PRO 7 217 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 8 41 " --> pdb=" O VAL 8 242 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS 8 41 " --> pdb=" O VAL 8 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU 8 270 " --> pdb=" O ILE 8 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE 8 265 " --> pdb=" O LEU 8 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER 8 272 " --> pdb=" O MET 8 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 8 258 " --> pdb=" O GLN 8 254 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 8 85 " --> pdb=" O VAL 8 52 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 8 150 " --> pdb=" O ASP 8 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 8 295 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 8 294 " --> pdb=" O THR 8 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 8 228 " --> pdb=" O ASN 8 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE 8 208 " --> pdb=" O LEU 8 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 8 206 " --> pdb=" O PRO 8 217 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 9 41 " --> pdb=" O VAL 9 242 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS 9 41 " --> pdb=" O VAL 9 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU 9 270 " --> pdb=" O ILE 9 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE 9 265 " --> pdb=" O LEU 9 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 9 272 " --> pdb=" O MET 9 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU 9 258 " --> pdb=" O GLN 9 254 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG 9 85 " --> pdb=" O VAL 9 52 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL 9 150 " --> pdb=" O ASP 9 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL 9 295 " --> pdb=" O VAL 9 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN 9 294 " --> pdb=" O THR 9 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR 9 228 " --> pdb=" O ASN 9 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE 9 208 " --> pdb=" O LEU 9 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER 9 206 " --> pdb=" O PRO 9 217 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS a 41 " --> pdb=" O VAL a 242 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS a 41 " --> pdb=" O VAL a 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU a 270 " --> pdb=" O ILE a 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE a 265 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER a 272 " --> pdb=" O MET a 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU a 258 " --> pdb=" O GLN a 254 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG a 85 " --> pdb=" O VAL a 52 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL a 150 " --> pdb=" O ASP a 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL a 295 " --> pdb=" O VAL a 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN a 294 " --> pdb=" O THR a 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR a 228 " --> pdb=" O ASN a 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE a 208 " --> pdb=" O LEU a 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER a 206 " --> pdb=" O PRO a 217 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS b 41 " --> pdb=" O VAL b 242 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS b 41 " --> pdb=" O VAL b 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU b 270 " --> pdb=" O ILE b 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE b 265 " --> pdb=" O LEU b 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER b 272 " --> pdb=" O MET b 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU b 258 " --> pdb=" O GLN b 254 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG b 85 " --> pdb=" O VAL b 52 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL b 150 " --> pdb=" O ASP b 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL b 295 " --> pdb=" O VAL b 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN b 294 " --> pdb=" O THR b 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR b 228 " --> pdb=" O ASN b 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE b 208 " --> pdb=" O LEU b 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER b 206 " --> pdb=" O PRO b 217 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS c 41 " --> pdb=" O VAL c 242 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS c 41 " --> pdb=" O VAL c 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU c 270 " --> pdb=" O ILE c 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE c 265 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER c 272 " --> pdb=" O MET c 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU c 258 " --> pdb=" O GLN c 254 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG c 85 " --> pdb=" O VAL c 52 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL c 150 " --> pdb=" O ASP c 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL c 295 " --> pdb=" O VAL c 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN c 294 " --> pdb=" O THR c 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR c 228 " --> pdb=" O ASN c 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE c 208 " --> pdb=" O LEU c 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER c 206 " --> pdb=" O PRO c 217 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS d 41 " --> pdb=" O VAL d 242 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS d 41 " --> pdb=" O VAL d 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU d 270 " --> pdb=" O ILE d 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE d 265 " --> pdb=" O LEU d 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER d 272 " --> pdb=" O MET d 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU d 258 " --> pdb=" O GLN d 254 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG d 85 " --> pdb=" O VAL d 52 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL d 150 " --> pdb=" O ASP d 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL d 295 " --> pdb=" O VAL d 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN d 294 " --> pdb=" O THR d 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR d 228 " --> pdb=" O ASN d 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE d 208 " --> pdb=" O LEU d 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER d 206 " --> pdb=" O PRO d 217 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS e 41 " --> pdb=" O VAL e 242 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS e 41 " --> pdb=" O VAL e 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU e 270 " --> pdb=" O ILE e 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE e 265 " --> pdb=" O LEU e 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER e 272 " --> pdb=" O MET e 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU e 258 " --> pdb=" O GLN e 254 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG e 85 " --> pdb=" O VAL e 52 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL e 150 " --> pdb=" O ASP e 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL e 295 " --> pdb=" O VAL e 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN e 294 " --> pdb=" O THR e 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR e 228 " --> pdb=" O ASN e 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE e 208 " --> pdb=" O LEU e 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER e 206 " --> pdb=" O PRO e 217 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS f 41 " --> pdb=" O VAL f 242 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS f 41 " --> pdb=" O VAL f 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU f 270 " --> pdb=" O ILE f 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE f 265 " --> pdb=" O LEU f 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER f 272 " --> pdb=" O MET f 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU f 258 " --> pdb=" O GLN f 254 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG f 85 " --> pdb=" O VAL f 52 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL f 150 " --> pdb=" O ASP f 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL f 295 " --> pdb=" O VAL f 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN f 294 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR f 228 " --> pdb=" O ASN f 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE f 208 " --> pdb=" O LEU f 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER f 206 " --> pdb=" O PRO f 217 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS g 41 " --> pdb=" O VAL g 242 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS g 41 " --> pdb=" O VAL g 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU g 270 " --> pdb=" O ILE g 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE g 265 " --> pdb=" O LEU g 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER g 272 " --> pdb=" O MET g 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU g 258 " --> pdb=" O GLN g 254 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG g 85 " --> pdb=" O VAL g 52 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL g 150 " --> pdb=" O ASP g 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL g 295 " --> pdb=" O VAL g 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN g 294 " --> pdb=" O THR g 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR g 228 " --> pdb=" O ASN g 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE g 208 " --> pdb=" O LEU g 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER g 206 " --> pdb=" O PRO g 217 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS h 41 " --> pdb=" O VAL h 242 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS h 41 " --> pdb=" O VAL h 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU h 270 " --> pdb=" O ILE h 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE h 265 " --> pdb=" O LEU h 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER h 272 " --> pdb=" O MET h 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU h 258 " --> pdb=" O GLN h 254 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG h 85 " --> pdb=" O VAL h 52 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL h 150 " --> pdb=" O ASP h 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL h 295 " --> pdb=" O VAL h 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN h 294 " --> pdb=" O THR h 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR h 228 " --> pdb=" O ASN h 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE h 208 " --> pdb=" O LEU h 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER h 206 " --> pdb=" O PRO h 217 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS i 41 " --> pdb=" O VAL i 242 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS i 41 " --> pdb=" O VAL i 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU i 270 " --> pdb=" O ILE i 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE i 265 " --> pdb=" O LEU i 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER i 272 " --> pdb=" O MET i 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU i 258 " --> pdb=" O GLN i 254 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG i 85 " --> pdb=" O VAL i 52 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL i 150 " --> pdb=" O ASP i 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL i 295 " --> pdb=" O VAL i 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN i 294 " --> pdb=" O THR i 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR i 228 " --> pdb=" O ASN i 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE i 208 " --> pdb=" O LEU i 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER i 206 " --> pdb=" O PRO i 217 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS j 41 " --> pdb=" O VAL j 242 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS j 41 " --> pdb=" O VAL j 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU j 270 " --> pdb=" O ILE j 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE j 265 " --> pdb=" O LEU j 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER j 272 " --> pdb=" O MET j 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU j 258 " --> pdb=" O GLN j 254 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG j 85 " --> pdb=" O VAL j 52 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL j 150 " --> pdb=" O ASP j 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL j 295 " --> pdb=" O VAL j 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN j 294 " --> pdb=" O THR j 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR j 228 " --> pdb=" O ASN j 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE j 208 " --> pdb=" O LEU j 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER j 206 " --> pdb=" O PRO j 217 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS k 41 " --> pdb=" O VAL k 242 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS k 41 " --> pdb=" O VAL k 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU k 270 " --> pdb=" O ILE k 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE k 265 " --> pdb=" O LEU k 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER k 272 " --> pdb=" O MET k 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU k 258 " --> pdb=" O GLN k 254 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG k 85 " --> pdb=" O VAL k 52 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL k 150 " --> pdb=" O ASP k 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL k 295 " --> pdb=" O VAL k 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN k 294 " --> pdb=" O THR k 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR k 228 " --> pdb=" O ASN k 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE k 208 " --> pdb=" O LEU k 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER k 206 " --> pdb=" O PRO k 217 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS l 41 " --> pdb=" O VAL l 242 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS l 41 " --> pdb=" O VAL l 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU l 270 " --> pdb=" O ILE l 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE l 265 " --> pdb=" O LEU l 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER l 272 " --> pdb=" O MET l 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU l 258 " --> pdb=" O GLN l 254 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG l 85 " --> pdb=" O VAL l 52 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL l 150 " --> pdb=" O ASP l 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL l 295 " --> pdb=" O VAL l 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN l 294 " --> pdb=" O THR l 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR l 228 " --> pdb=" O ASN l 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE l 208 " --> pdb=" O LEU l 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER l 206 " --> pdb=" O PRO l 217 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS m 41 " --> pdb=" O VAL m 242 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS m 41 " --> pdb=" O VAL m 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU m 270 " --> pdb=" O ILE m 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE m 265 " --> pdb=" O LEU m 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER m 272 " --> pdb=" O MET m 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU m 258 " --> pdb=" O GLN m 254 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG m 85 " --> pdb=" O VAL m 52 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL m 150 " --> pdb=" O ASP m 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL m 295 " --> pdb=" O VAL m 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN m 294 " --> pdb=" O THR m 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR m 228 " --> pdb=" O ASN m 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE m 208 " --> pdb=" O LEU m 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER m 206 " --> pdb=" O PRO m 217 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS n 41 " --> pdb=" O VAL n 242 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS n 41 " --> pdb=" O VAL n 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU n 270 " --> pdb=" O ILE n 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE n 265 " --> pdb=" O LEU n 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER n 272 " --> pdb=" O MET n 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU n 258 " --> pdb=" O GLN n 254 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG n 85 " --> pdb=" O VAL n 52 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL n 150 " --> pdb=" O ASP n 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL n 295 " --> pdb=" O VAL n 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN n 294 " --> pdb=" O THR n 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR n 228 " --> pdb=" O ASN n 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE n 208 " --> pdb=" O LEU n 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER n 206 " --> pdb=" O PRO n 217 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS o 41 " --> pdb=" O VAL o 242 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS o 41 " --> pdb=" O VAL o 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU o 270 " --> pdb=" O ILE o 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE o 265 " --> pdb=" O LEU o 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER o 272 " --> pdb=" O MET o 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU o 258 " --> pdb=" O GLN o 254 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG o 85 " --> pdb=" O VAL o 52 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL o 150 " --> pdb=" O ASP o 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL o 295 " --> pdb=" O VAL o 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN o 294 " --> pdb=" O THR o 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR o 228 " --> pdb=" O ASN o 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE o 208 " --> pdb=" O LEU o 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER o 206 " --> pdb=" O PRO o 217 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS p 41 " --> pdb=" O VAL p 242 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS p 41 " --> pdb=" O VAL p 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU p 270 " --> pdb=" O ILE p 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE p 265 " --> pdb=" O LEU p 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER p 272 " --> pdb=" O MET p 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU p 258 " --> pdb=" O GLN p 254 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG p 85 " --> pdb=" O VAL p 52 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL p 150 " --> pdb=" O ASP p 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL p 295 " --> pdb=" O VAL p 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN p 294 " --> pdb=" O THR p 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR p 228 " --> pdb=" O ASN p 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE p 208 " --> pdb=" O LEU p 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER p 206 " --> pdb=" O PRO p 217 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS q 41 " --> pdb=" O VAL q 242 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS q 41 " --> pdb=" O VAL q 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU q 270 " --> pdb=" O ILE q 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE q 265 " --> pdb=" O LEU q 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER q 272 " --> pdb=" O MET q 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU q 258 " --> pdb=" O GLN q 254 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG q 85 " --> pdb=" O VAL q 52 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL q 150 " --> pdb=" O ASP q 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL q 295 " --> pdb=" O VAL q 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN q 294 " --> pdb=" O THR q 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR q 228 " --> pdb=" O ASN q 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE q 208 " --> pdb=" O LEU q 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER q 206 " --> pdb=" O PRO q 217 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS r 41 " --> pdb=" O VAL r 242 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS r 41 " --> pdb=" O VAL r 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU r 270 " --> pdb=" O ILE r 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE r 265 " --> pdb=" O LEU r 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER r 272 " --> pdb=" O MET r 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU r 258 " --> pdb=" O GLN r 254 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG r 85 " --> pdb=" O VAL r 52 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL r 150 " --> pdb=" O ASP r 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL r 295 " --> pdb=" O VAL r 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN r 294 " --> pdb=" O THR r 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR r 228 " --> pdb=" O ASN r 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE r 208 " --> pdb=" O LEU r 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER r 206 " --> pdb=" O PRO r 217 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS s 41 " --> pdb=" O VAL s 242 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS s 41 " --> pdb=" O VAL s 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU s 270 " --> pdb=" O ILE s 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE s 265 " --> pdb=" O LEU s 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER s 272 " --> pdb=" O MET s 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU s 258 " --> pdb=" O GLN s 254 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG s 85 " --> pdb=" O VAL s 52 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL s 150 " --> pdb=" O ASP s 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL s 295 " --> pdb=" O VAL s 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN s 294 " --> pdb=" O THR s 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR s 228 " --> pdb=" O ASN s 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE s 208 " --> pdb=" O LEU s 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER s 206 " --> pdb=" O PRO s 217 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS t 41 " --> pdb=" O VAL t 242 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS t 41 " --> pdb=" O VAL t 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU t 270 " --> pdb=" O ILE t 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE t 265 " --> pdb=" O LEU t 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER t 272 " --> pdb=" O MET t 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU t 258 " --> pdb=" O GLN t 254 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG t 85 " --> pdb=" O VAL t 52 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL t 150 " --> pdb=" O ASP t 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL t 295 " --> pdb=" O VAL t 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN t 294 " --> pdb=" O THR t 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR t 228 " --> pdb=" O ASN t 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE t 208 " --> pdb=" O LEU t 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER t 206 " --> pdb=" O PRO t 217 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS u 41 " --> pdb=" O VAL u 242 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 41 through 44 removed outlier: 4.733A pdb=" N HIS u 41 " --> pdb=" O VAL u 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU u 270 " --> pdb=" O ILE u 265 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE u 265 " --> pdb=" O LEU u 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER u 272 " --> pdb=" O MET u 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU u 258 " --> pdb=" O GLN u 254 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG u 85 " --> pdb=" O VAL u 52 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL u 150 " --> pdb=" O ASP u 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL u 295 " --> pdb=" O VAL u 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN u 294 " --> pdb=" O THR u 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR u 228 " --> pdb=" O ASN u 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE u 208 " --> pdb=" O LEU u 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER u 206 " --> pdb=" O PRO u 217 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS v 41 " --> pdb=" O VAL v 242 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS v 41 " --> pdb=" O VAL v 242 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU v 270 " --> pdb=" O ILE v 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE v 265 " --> pdb=" O LEU v 270 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N SER v 272 " --> pdb=" O MET v 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU v 258 " --> pdb=" O GLN v 254 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG v 85 " --> pdb=" O VAL v 52 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL v 150 " --> pdb=" O ASP v 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL v 295 " --> pdb=" O VAL v 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN v 294 " --> pdb=" O THR v 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR v 228 " --> pdb=" O ASN v 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE v 208 " --> pdb=" O LEU v 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER v 206 " --> pdb=" O PRO v 217 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS w 41 " --> pdb=" O VAL w 242 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS w 41 " --> pdb=" O VAL w 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU w 270 " --> pdb=" O ILE w 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE w 265 " --> pdb=" O LEU w 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER w 272 " --> pdb=" O MET w 263 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N LEU w 258 " --> pdb=" O GLN w 254 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG w 85 " --> pdb=" O VAL w 52 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL w 150 " --> pdb=" O ASP w 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL w 295 " --> pdb=" O VAL w 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN w 294 " --> pdb=" O THR w 228 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR w 228 " --> pdb=" O ASN w 294 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILE w 208 " --> pdb=" O LEU w 215 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N SER w 206 " --> pdb=" O PRO w 217 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS x 41 " --> pdb=" O VAL x 242 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 41 through 44 removed outlier: 4.732A pdb=" N HIS x 41 " --> pdb=" O VAL x 242 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU x 270 " --> pdb=" O ILE x 265 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ILE x 265 " --> pdb=" O LEU x 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER x 272 " --> pdb=" O MET x 263 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N LEU x 258 " --> pdb=" O GLN x 254 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 49 through 52 removed outlier: 4.028A pdb=" N ARG x 85 " --> pdb=" O VAL x 52 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 149 through 151 removed outlier: 6.773A pdb=" N VAL x 150 " --> pdb=" O ASP x 293 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N VAL x 295 " --> pdb=" O VAL x 150 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ASN x 294 " --> pdb=" O THR x 228 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR x 228 " --> pdb=" O ASN x 294 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ILE x 208 " --> pdb=" O LEU x 215 " (cutoff:3.500A) removed outlier: 11.387A pdb=" N SER x 206 " --> pdb=" O PRO x 217 " (cutoff:3.500A) 5880 hydrogen bonds defined for protein. 16920 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: 81.47 Time building geometry restraints manager: 40.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 44748 1.34 - 1.45: 14979 1.45 - 1.57: 76053 1.57 - 1.68: 0 1.68 - 1.80: 480 Bond restraints: 136260 Sorted by residual: bond pdb=" C ARG 3 239 " pdb=" N GLN 3 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG 6 239 " pdb=" N GLN 6 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG g 239 " pdb=" N GLN g 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG L 239 " pdb=" N GLN L 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 bond pdb=" C ARG k 239 " pdb=" N GLN k 240 " ideal model delta sigma weight residual 1.329 1.314 0.015 1.33e-02 5.65e+03 1.24e+00 ... (remaining 136255 not shown) Histogram of bond angle deviations from ideal: 100.16 - 106.93: 4644 106.93 - 113.71: 76992 113.71 - 120.49: 51798 120.49 - 127.27: 50820 127.27 - 134.04: 1446 Bond angle restraints: 185700 Sorted by residual: angle pdb=" N PRO n 248 " pdb=" CA PRO n 248 " pdb=" C PRO n 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO d 248 " pdb=" CA PRO d 248 " pdb=" C PRO d 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO r 248 " pdb=" CA PRO r 248 " pdb=" C PRO r 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO I 248 " pdb=" CA PRO I 248 " pdb=" C PRO I 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 angle pdb=" N PRO O 248 " pdb=" CA PRO O 248 " pdb=" C PRO O 248 " ideal model delta sigma weight residual 112.47 118.90 -6.43 2.06e+00 2.36e-01 9.75e+00 ... (remaining 185695 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 76248 17.98 - 35.97: 4692 35.97 - 53.95: 1080 53.95 - 71.93: 180 71.93 - 89.91: 240 Dihedral angle restraints: 82440 sinusoidal: 33420 harmonic: 49020 Sorted by residual: dihedral pdb=" CA LEU i 233 " pdb=" C LEU i 233 " pdb=" N ARG i 234 " pdb=" CA ARG i 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 dihedral pdb=" CA LEU T 233 " pdb=" C LEU T 233 " pdb=" N ARG T 234 " pdb=" CA ARG T 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 dihedral pdb=" CA LEU 8 233 " pdb=" C LEU 8 233 " pdb=" N ARG 8 234 " pdb=" CA ARG 8 234 " ideal model delta harmonic sigma weight residual 180.00 157.60 22.40 0 5.00e+00 4.00e-02 2.01e+01 ... (remaining 82437 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 14328 0.040 - 0.080: 4878 0.080 - 0.120: 1974 0.120 - 0.160: 240 0.160 - 0.200: 60 Chirality restraints: 21480 Sorted by residual: chirality pdb=" CA PRO V 248 " pdb=" N PRO V 248 " pdb=" C PRO V 248 " pdb=" CB PRO V 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 chirality pdb=" CA PRO p 248 " pdb=" N PRO p 248 " pdb=" C PRO p 248 " pdb=" CB PRO p 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 chirality pdb=" CA PRO 7 248 " pdb=" N PRO 7 248 " pdb=" C PRO 7 248 " pdb=" CB PRO 7 248 " both_signs ideal model delta sigma weight residual False 2.72 2.52 0.20 2.00e-01 2.50e+01 9.97e-01 ... (remaining 21477 not shown) Planarity restraints: 24000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN W 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO W 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO W 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO W 248 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN i 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO i 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO i 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO i 248 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN q 247 " 0.036 5.00e-02 4.00e+02 5.55e-02 4.92e+00 pdb=" N PRO q 248 " -0.096 5.00e-02 4.00e+02 pdb=" CA PRO q 248 " 0.029 5.00e-02 4.00e+02 pdb=" CD PRO q 248 " 0.031 5.00e-02 4.00e+02 ... (remaining 23997 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 28464 2.79 - 3.32: 120585 3.32 - 3.85: 230175 3.85 - 4.37: 285528 4.37 - 4.90: 462621 Nonbonded interactions: 1127373 Sorted by model distance: nonbonded pdb=" NH2 ARG H 101 " pdb=" OD2 ASP u 12 " model vdw 2.264 2.520 nonbonded pdb=" NH2 ARG N 101 " pdb=" OD2 ASP i 12 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP 0 12 " pdb=" NH2 ARG q 101 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP B 12 " pdb=" NH2 ARG W 101 " model vdw 2.264 2.520 nonbonded pdb=" OD2 ASP T 12 " pdb=" NH2 ARG c 101 " model vdw 2.264 2.520 ... (remaining 1127368 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' 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' 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 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' 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' 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 'v' selection = chain 'w' selection = chain 'x' } 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 individual isotropic 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: 7.520 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.120 Extract box with map and model: 29.750 Check model and map are aligned: 1.440 Set scattering table: 0.850 Process input model: 290.300 Find NCS groups from input model: 6.800 Set up NCS constraints: 1.680 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:10.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 348.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 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 : 0.005 0.032 136260 Z= 0.299 Angle : 0.629 6.432 185700 Z= 0.373 Chirality : 0.047 0.200 21480 Planarity : 0.005 0.055 24000 Dihedral : 13.912 89.913 50760 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 0.82 % Allowed : 5.02 % Favored : 94.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.05), residues: 16560 helix: -1.07 (0.06), residues: 4200 sheet: 0.05 (0.07), residues: 3360 loop : -1.23 (0.06), residues: 9000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP Z 35 HIS 0.003 0.001 HIS R 99 PHE 0.010 0.001 PHE n 176 TYR 0.027 0.002 TYR M 80 ARG 0.003 0.001 ARG u 38 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3384 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 3264 time to evaluate : 10.692 Fit side-chains REVERT: A 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8257 (t0) REVERT: A 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: B 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7621 (mm-30) REVERT: C 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7692 (mmm-85) REVERT: D 299 GLN cc_start: 0.8018 (mt0) cc_final: 0.7788 (mt0) REVERT: E 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8370 (mm110) REVERT: E 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6848 (m-30) REVERT: E 229 LYS cc_start: 0.8426 (mttt) cc_final: 0.8187 (mttm) REVERT: E 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7916 (ttm) REVERT: E 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7610 (mmm160) REVERT: E 299 GLN cc_start: 0.7988 (mt0) cc_final: 0.7775 (mt0) REVERT: F 17 GLN cc_start: 0.8607 (mm110) cc_final: 0.8370 (mm110) REVERT: F 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6845 (m-30) REVERT: F 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8189 (mttm) REVERT: F 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7914 (ttm) REVERT: F 267 ARG cc_start: 0.7948 (mmm160) cc_final: 0.7582 (mmm160) REVERT: F 299 GLN cc_start: 0.7989 (mt0) cc_final: 0.7776 (mt0) REVERT: G 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8258 (t0) REVERT: G 225 ASN cc_start: 0.7552 (m-40) cc_final: 0.7101 (m-40) REVERT: H 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7625 (mm-30) REVERT: I 267 ARG cc_start: 0.7954 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: J 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: K 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: L 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8373 (mm110) REVERT: L 160 ASP cc_start: 0.7250 (m-30) cc_final: 0.6849 (m-30) REVERT: L 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8187 (mttm) REVERT: L 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7913 (ttm) REVERT: L 267 ARG cc_start: 0.7940 (mmm160) cc_final: 0.7604 (mmm160) REVERT: L 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7776 (mt0) REVERT: M 79 ASP cc_start: 0.8503 (t0) cc_final: 0.8261 (t0) REVERT: M 225 ASN cc_start: 0.7557 (m-40) cc_final: 0.7105 (m-40) REVERT: N 131 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7621 (mm-30) REVERT: O 267 ARG cc_start: 0.7953 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: P 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7694 (mmm-85) REVERT: Q 299 GLN cc_start: 0.8016 (mt0) cc_final: 0.7789 (mt0) REVERT: R 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8369 (mm110) REVERT: R 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6845 (m-30) REVERT: R 229 LYS cc_start: 0.8429 (mttt) cc_final: 0.8185 (mttm) REVERT: R 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7912 (ttm) REVERT: R 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7609 (mmm160) REVERT: R 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7778 (mt0) REVERT: S 79 ASP cc_start: 0.8500 (t0) cc_final: 0.8260 (t0) REVERT: S 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: T 131 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7627 (mm-30) REVERT: U 17 GLN cc_start: 0.8607 (mm110) cc_final: 0.8370 (mm110) REVERT: U 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6845 (m-30) REVERT: U 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8189 (mttm) REVERT: U 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7914 (ttm) REVERT: U 267 ARG cc_start: 0.7948 (mmm160) cc_final: 0.7610 (mmm160) REVERT: U 299 GLN cc_start: 0.7989 (mt0) cc_final: 0.7777 (mt0) REVERT: V 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8258 (t0) REVERT: V 225 ASN cc_start: 0.7552 (m-40) cc_final: 0.7101 (m-40) REVERT: W 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7625 (mm-30) REVERT: X 267 ARG cc_start: 0.7954 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: Y 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: Z 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8257 (t0) REVERT: Z 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: 0 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7621 (mm-30) REVERT: 1 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7692 (mmm-85) REVERT: 2 299 GLN cc_start: 0.8018 (mt0) cc_final: 0.7788 (mt0) REVERT: 3 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8370 (mm110) REVERT: 3 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6848 (m-30) REVERT: 3 229 LYS cc_start: 0.8426 (mttt) cc_final: 0.8187 (mttm) REVERT: 3 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7915 (ttm) REVERT: 3 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7610 (mmm160) REVERT: 3 299 GLN cc_start: 0.7988 (mt0) cc_final: 0.7775 (mt0) REVERT: 4 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7694 (mmm-85) REVERT: 5 299 GLN cc_start: 0.8016 (mt0) cc_final: 0.7789 (mt0) REVERT: 6 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8369 (mm110) REVERT: 6 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6845 (m-30) REVERT: 6 229 LYS cc_start: 0.8429 (mttt) cc_final: 0.8186 (mttm) REVERT: 6 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7911 (ttm) REVERT: 6 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7581 (mmm160) REVERT: 6 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7778 (mt0) REVERT: 7 79 ASP cc_start: 0.8500 (t0) cc_final: 0.8260 (t0) REVERT: 7 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: 8 131 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7627 (mm-30) REVERT: 9 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: a 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8373 (mm110) REVERT: a 160 ASP cc_start: 0.7250 (m-30) cc_final: 0.6849 (m-30) REVERT: a 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8188 (mttm) REVERT: a 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7912 (ttm) REVERT: a 267 ARG cc_start: 0.7940 (mmm160) cc_final: 0.7604 (mmm160) REVERT: a 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7777 (mt0) REVERT: b 79 ASP cc_start: 0.8503 (t0) cc_final: 0.8261 (t0) REVERT: b 225 ASN cc_start: 0.7557 (m-40) cc_final: 0.7105 (m-40) REVERT: c 131 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7621 (mm-30) REVERT: d 267 ARG cc_start: 0.7953 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: e 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7694 (mmm-85) REVERT: f 299 GLN cc_start: 0.8016 (mt0) cc_final: 0.7789 (mt0) REVERT: g 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8369 (mm110) REVERT: g 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6845 (m-30) REVERT: g 229 LYS cc_start: 0.8429 (mttt) cc_final: 0.8185 (mttm) REVERT: g 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7911 (ttm) REVERT: g 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7580 (mmm160) REVERT: g 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7778 (mt0) REVERT: h 79 ASP cc_start: 0.8500 (t0) cc_final: 0.8260 (t0) REVERT: h 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: i 131 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7627 (mm-30) REVERT: j 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: k 17 GLN cc_start: 0.8606 (mm110) cc_final: 0.8373 (mm110) REVERT: k 160 ASP cc_start: 0.7250 (m-30) cc_final: 0.6849 (m-30) REVERT: k 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8187 (mttm) REVERT: k 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7912 (ttm) REVERT: k 267 ARG cc_start: 0.7940 (mmm160) cc_final: 0.7576 (mmm160) REVERT: k 299 GLN cc_start: 0.7990 (mt0) cc_final: 0.7776 (mt0) REVERT: l 79 ASP cc_start: 0.8503 (t0) cc_final: 0.8261 (t0) REVERT: l 225 ASN cc_start: 0.7557 (m-40) cc_final: 0.7105 (m-40) REVERT: m 131 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7621 (mm-30) REVERT: n 267 ARG cc_start: 0.7953 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: o 17 GLN cc_start: 0.8607 (mm110) cc_final: 0.8371 (mm110) REVERT: o 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6845 (m-30) REVERT: o 229 LYS cc_start: 0.8431 (mttt) cc_final: 0.8189 (mttm) REVERT: o 256 MET cc_start: 0.8183 (ttp) cc_final: 0.7913 (ttm) REVERT: o 267 ARG cc_start: 0.7948 (mmm160) cc_final: 0.7611 (mmm160) REVERT: o 299 GLN cc_start: 0.7989 (mt0) cc_final: 0.7777 (mt0) REVERT: p 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8258 (t0) REVERT: p 225 ASN cc_start: 0.7552 (m-40) cc_final: 0.7101 (m-40) REVERT: q 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7625 (mm-30) REVERT: r 267 ARG cc_start: 0.7954 (mmm160) cc_final: 0.7695 (mmm-85) REVERT: s 299 GLN cc_start: 0.8017 (mt0) cc_final: 0.7789 (mt0) REVERT: t 79 ASP cc_start: 0.8499 (t0) cc_final: 0.8257 (t0) REVERT: t 225 ASN cc_start: 0.7554 (m-40) cc_final: 0.7105 (m-40) REVERT: u 131 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7621 (mm-30) REVERT: v 267 ARG cc_start: 0.7951 (mmm160) cc_final: 0.7692 (mmm-85) REVERT: w 299 GLN cc_start: 0.8018 (mt0) cc_final: 0.7788 (mt0) REVERT: x 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8370 (mm110) REVERT: x 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6848 (m-30) REVERT: x 229 LYS cc_start: 0.8426 (mttt) cc_final: 0.8187 (mttm) REVERT: x 256 MET cc_start: 0.8184 (ttp) cc_final: 0.7915 (ttm) REVERT: x 267 ARG cc_start: 0.7946 (mmm160) cc_final: 0.7581 (mmm160) REVERT: x 299 GLN cc_start: 0.7988 (mt0) cc_final: 0.7775 (mt0) outliers start: 120 outliers final: 0 residues processed: 3264 average time/residue: 2.3398 time to fit residues: 10318.6062 Evaluate side-chains 2095 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2095 time to evaluate : 11.064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1418 optimal weight: 4.9990 chunk 1273 optimal weight: 2.9990 chunk 706 optimal weight: 4.9990 chunk 434 optimal weight: 10.0000 chunk 858 optimal weight: 6.9990 chunk 680 optimal weight: 5.9990 chunk 1316 optimal weight: 6.9990 chunk 509 optimal weight: 0.0270 chunk 800 optimal weight: 10.0000 chunk 980 optimal weight: 8.9990 chunk 1525 optimal weight: 6.9990 overall best weight: 3.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 GLN A 54 GLN A 99 HIS A 110 HIS A 142 ASN A 240 GLN A 299 GLN B 27 GLN B 142 ASN B 225 ASN B 240 GLN C 27 GLN C 110 HIS C 142 ASN C 240 GLN C 299 GLN D 27 GLN D 54 GLN D 110 HIS D 142 ASN D 240 GLN E 27 GLN E 54 GLN E 142 ASN E 240 GLN F 27 GLN F 54 GLN F 142 ASN F 240 GLN G 27 GLN G 54 GLN G 99 HIS G 110 HIS G 142 ASN G 240 GLN G 299 GLN H 27 GLN H 142 ASN H 225 ASN H 240 GLN I 27 GLN I 110 HIS I 142 ASN I 240 GLN I 299 GLN J 27 GLN J 54 GLN J 110 HIS J 142 ASN J 240 GLN K 27 GLN K 54 GLN K 110 HIS K 142 ASN K 240 GLN L 27 GLN L 54 GLN L 142 ASN L 240 GLN M 27 GLN M 54 GLN M 99 HIS M 110 HIS M 142 ASN M 240 GLN M 299 GLN N 27 GLN N 54 GLN N 142 ASN N 225 ASN N 240 GLN O 27 GLN O 110 HIS O 142 ASN O 240 GLN O 299 GLN P 27 GLN P 110 HIS P 142 ASN P 240 GLN P 299 GLN Q 27 GLN Q 54 GLN Q 110 HIS Q 142 ASN Q 240 GLN R 27 GLN R 54 GLN R 142 ASN R 240 GLN S 27 GLN S 54 GLN S 99 HIS S 142 ASN S 240 GLN S 299 GLN T 27 GLN T 142 ASN T 225 ASN T 240 GLN U 27 GLN U 54 GLN U 142 ASN U 240 GLN V 27 GLN V 54 GLN V 99 HIS V 142 ASN V 240 GLN V 299 GLN W 27 GLN W 54 GLN W 142 ASN W 225 ASN W 240 GLN X 27 GLN X 110 HIS X 142 ASN X 240 GLN X 299 GLN Y 27 GLN Y 54 GLN Y 110 HIS Y 142 ASN Y 240 GLN Z 27 GLN Z 54 GLN Z 99 HIS Z 110 HIS Z 142 ASN Z 240 GLN Z 299 GLN 0 27 GLN 0 54 GLN 0 142 ASN 0 225 ASN 0 240 GLN 1 27 GLN 1 110 HIS 1 142 ASN 1 240 GLN 1 299 GLN 2 27 GLN 2 54 GLN 2 110 HIS 2 142 ASN 2 240 GLN 3 27 GLN 3 54 GLN 3 142 ASN 3 240 GLN 4 27 GLN 4 110 HIS 4 142 ASN 4 240 GLN 4 299 GLN 5 27 GLN 5 54 GLN 5 110 HIS 5 142 ASN 5 240 GLN 6 27 GLN 6 54 GLN 6 142 ASN 6 240 GLN 7 27 GLN 7 54 GLN 7 99 HIS 7 110 HIS 7 142 ASN 7 240 GLN 7 299 GLN 8 27 GLN 8 54 GLN 8 142 ASN 8 225 ASN 8 240 GLN 9 27 GLN 9 54 GLN 9 110 HIS 9 142 ASN 9 240 GLN a 27 GLN a 54 GLN a 142 ASN a 240 GLN b 27 GLN b 54 GLN b 99 HIS b 142 ASN b 240 GLN b 299 GLN c 27 GLN c 54 GLN c 142 ASN c 225 ASN c 240 GLN d 27 GLN d 110 HIS d 142 ASN d 240 GLN d 299 GLN e 27 GLN e 110 HIS e 142 ASN e 240 GLN e 299 GLN f 27 GLN f 54 GLN f 110 HIS f 142 ASN f 240 GLN g 27 GLN g 54 GLN g 142 ASN g 240 GLN h 27 GLN h 54 GLN h 99 HIS h 110 HIS h 142 ASN h 240 GLN h 299 GLN i 27 GLN i 54 GLN i 142 ASN i 225 ASN i 240 GLN j 27 GLN j 54 GLN j 110 HIS j 142 ASN j 240 GLN k 27 GLN k 54 GLN k 142 ASN k 240 GLN l 27 GLN l 54 GLN l 99 HIS l 110 HIS l 142 ASN l 240 GLN l 299 GLN m 27 GLN m 54 GLN m 142 ASN m 225 ASN m 240 GLN n 27 GLN n 110 HIS n 142 ASN n 240 GLN n 299 GLN o 27 GLN o 54 GLN o 142 ASN o 240 GLN p 27 GLN p 54 GLN p 99 HIS p 110 HIS p 142 ASN p 240 GLN p 299 GLN q 27 GLN q 54 GLN q 142 ASN q 225 ASN q 240 GLN r 27 GLN r 110 HIS r 142 ASN r 240 GLN r 299 GLN s 27 GLN s 54 GLN s 110 HIS s 142 ASN s 240 GLN t 27 GLN t 54 GLN t 99 HIS t 110 HIS t 142 ASN t 240 GLN t 299 GLN u 27 GLN u 142 ASN u 225 ASN u 240 GLN v 27 GLN v 110 HIS v 142 ASN v 240 GLN v 299 GLN w 27 GLN w 54 GLN w 110 HIS w 142 ASN w 240 GLN x 27 GLN x 54 GLN x 142 ASN x 240 GLN Total number of N/Q/H flips: 305 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.2021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 136260 Z= 0.349 Angle : 0.746 8.425 185700 Z= 0.401 Chirality : 0.051 0.244 21480 Planarity : 0.006 0.061 24000 Dihedral : 5.751 23.476 18720 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 1.15 % Allowed : 8.72 % Favored : 90.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: -0.58 (0.06), residues: 16560 helix: 0.05 (0.07), residues: 4620 sheet: 0.45 (0.07), residues: 3360 loop : -0.94 (0.06), residues: 8580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.004 TRP X 35 HIS 0.005 0.002 HIS f 99 PHE 0.017 0.002 PHE S 176 TYR 0.019 0.003 TYR 6 80 ARG 0.008 0.001 ARG 6 114 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2431 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 2263 time to evaluate : 11.267 Fit side-chains REVERT: C 17 GLN cc_start: 0.8687 (mm110) cc_final: 0.8272 (mm110) REVERT: C 224 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6983 (pm20) REVERT: D 38 ARG cc_start: 0.8325 (ttm170) cc_final: 0.8039 (mtp180) REVERT: D 224 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: D 299 GLN cc_start: 0.7957 (mt0) cc_final: 0.7715 (mt0) REVERT: E 17 GLN cc_start: 0.8626 (mm110) cc_final: 0.8348 (mm110) REVERT: E 160 ASP cc_start: 0.7306 (m-30) cc_final: 0.6939 (m-30) REVERT: E 229 LYS cc_start: 0.8503 (mttt) cc_final: 0.8283 (mttm) REVERT: E 256 MET cc_start: 0.8130 (ttp) cc_final: 0.7829 (ttp) REVERT: F 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8350 (mm110) REVERT: F 160 ASP cc_start: 0.7305 (m-30) cc_final: 0.6939 (m-30) REVERT: F 229 LYS cc_start: 0.8501 (mttt) cc_final: 0.8283 (mttm) REVERT: F 256 MET cc_start: 0.8129 (ttp) cc_final: 0.7826 (ttp) REVERT: F 267 ARG cc_start: 0.7965 (mmm160) cc_final: 0.7706 (mmm160) REVERT: I 17 GLN cc_start: 0.8685 (mm110) cc_final: 0.8272 (mm110) REVERT: I 224 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: J 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: J 224 GLU cc_start: 0.7086 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: J 299 GLN cc_start: 0.7958 (mt0) cc_final: 0.7717 (mt0) REVERT: K 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: K 224 GLU cc_start: 0.7084 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: K 299 GLN cc_start: 0.7956 (mt0) cc_final: 0.7716 (mt0) REVERT: L 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8350 (mm110) REVERT: L 160 ASP cc_start: 0.7308 (m-30) cc_final: 0.6946 (m-30) REVERT: L 229 LYS cc_start: 0.8501 (mttt) cc_final: 0.8284 (mttm) REVERT: L 256 MET cc_start: 0.8128 (ttp) cc_final: 0.7827 (ttp) REVERT: O 17 GLN cc_start: 0.8686 (mm110) cc_final: 0.8272 (mm110) REVERT: O 224 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: P 17 GLN cc_start: 0.8688 (mm110) cc_final: 0.8273 (mm110) REVERT: P 224 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6988 (pm20) REVERT: Q 38 ARG cc_start: 0.8328 (ttm170) cc_final: 0.8037 (mtp180) REVERT: Q 224 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6841 (pm20) REVERT: Q 299 GLN cc_start: 0.7956 (mt0) cc_final: 0.7716 (mt0) REVERT: R 17 GLN cc_start: 0.8624 (mm110) cc_final: 0.8347 (mm110) REVERT: R 160 ASP cc_start: 0.7303 (m-30) cc_final: 0.6938 (m-30) REVERT: R 229 LYS cc_start: 0.8504 (mttt) cc_final: 0.8283 (mttm) REVERT: R 256 MET cc_start: 0.8127 (ttp) cc_final: 0.7826 (ttp) REVERT: U 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8350 (mm110) REVERT: U 160 ASP cc_start: 0.7306 (m-30) cc_final: 0.6939 (m-30) REVERT: U 229 LYS cc_start: 0.8501 (mttt) cc_final: 0.8284 (mttm) REVERT: U 256 MET cc_start: 0.8129 (ttp) cc_final: 0.7826 (ttp) REVERT: X 17 GLN cc_start: 0.8685 (mm110) cc_final: 0.8272 (mm110) REVERT: X 224 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: Y 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: Y 224 GLU cc_start: 0.7086 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: Y 299 GLN cc_start: 0.7958 (mt0) cc_final: 0.7717 (mt0) REVERT: 1 17 GLN cc_start: 0.8687 (mm110) cc_final: 0.8272 (mm110) REVERT: 1 224 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6983 (pm20) REVERT: 2 38 ARG cc_start: 0.8325 (ttm170) cc_final: 0.8039 (mtp180) REVERT: 2 224 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: 2 299 GLN cc_start: 0.7957 (mt0) cc_final: 0.7715 (mt0) REVERT: 3 17 GLN cc_start: 0.8626 (mm110) cc_final: 0.8348 (mm110) REVERT: 3 160 ASP cc_start: 0.7306 (m-30) cc_final: 0.6939 (m-30) REVERT: 3 229 LYS cc_start: 0.8503 (mttt) cc_final: 0.8283 (mttm) REVERT: 3 256 MET cc_start: 0.8130 (ttp) cc_final: 0.7828 (ttp) REVERT: 4 17 GLN cc_start: 0.8688 (mm110) cc_final: 0.8273 (mm110) REVERT: 4 224 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6988 (pm20) REVERT: 5 38 ARG cc_start: 0.8328 (ttm170) cc_final: 0.8038 (mtp180) REVERT: 5 224 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6841 (pm20) REVERT: 5 299 GLN cc_start: 0.7956 (mt0) cc_final: 0.7716 (mt0) REVERT: 6 17 GLN cc_start: 0.8624 (mm110) cc_final: 0.8347 (mm110) REVERT: 6 160 ASP cc_start: 0.7303 (m-30) cc_final: 0.6938 (m-30) REVERT: 6 229 LYS cc_start: 0.8504 (mttt) cc_final: 0.8283 (mttm) REVERT: 6 256 MET cc_start: 0.8126 (ttp) cc_final: 0.7825 (ttp) REVERT: 6 267 ARG cc_start: 0.7965 (mmm160) cc_final: 0.7707 (mmm160) REVERT: 9 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: 9 224 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6841 (pm20) REVERT: 9 299 GLN cc_start: 0.7956 (mt0) cc_final: 0.7716 (mt0) REVERT: a 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8351 (mm110) REVERT: a 160 ASP cc_start: 0.7308 (m-30) cc_final: 0.6946 (m-30) REVERT: a 229 LYS cc_start: 0.8502 (mttt) cc_final: 0.8285 (mttm) REVERT: a 256 MET cc_start: 0.8128 (ttp) cc_final: 0.7826 (ttp) REVERT: d 17 GLN cc_start: 0.8685 (mm110) cc_final: 0.8272 (mm110) REVERT: d 224 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: e 17 GLN cc_start: 0.8688 (mm110) cc_final: 0.8273 (mm110) REVERT: e 224 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6988 (pm20) REVERT: f 38 ARG cc_start: 0.8328 (ttm170) cc_final: 0.8038 (mtp180) REVERT: f 224 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6840 (pm20) REVERT: f 299 GLN cc_start: 0.7956 (mt0) cc_final: 0.7716 (mt0) REVERT: g 17 GLN cc_start: 0.8623 (mm110) cc_final: 0.8347 (mm110) REVERT: g 160 ASP cc_start: 0.7303 (m-30) cc_final: 0.6938 (m-30) REVERT: g 229 LYS cc_start: 0.8504 (mttt) cc_final: 0.8283 (mttm) REVERT: g 256 MET cc_start: 0.8126 (ttp) cc_final: 0.7825 (ttp) REVERT: g 267 ARG cc_start: 0.7964 (mmm160) cc_final: 0.7705 (mmm160) REVERT: j 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: j 224 GLU cc_start: 0.7084 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: j 299 GLN cc_start: 0.7957 (mt0) cc_final: 0.7716 (mt0) REVERT: k 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8351 (mm110) REVERT: k 160 ASP cc_start: 0.7308 (m-30) cc_final: 0.6946 (m-30) REVERT: k 229 LYS cc_start: 0.8502 (mttt) cc_final: 0.8284 (mttm) REVERT: k 256 MET cc_start: 0.8127 (ttp) cc_final: 0.7826 (ttp) REVERT: k 267 ARG cc_start: 0.7958 (mmm160) cc_final: 0.7700 (mmm160) REVERT: n 17 GLN cc_start: 0.8685 (mm110) cc_final: 0.8272 (mm110) REVERT: n 224 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: o 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8351 (mm110) REVERT: o 160 ASP cc_start: 0.7306 (m-30) cc_final: 0.6939 (m-30) REVERT: o 229 LYS cc_start: 0.8502 (mttt) cc_final: 0.8284 (mttm) REVERT: o 256 MET cc_start: 0.8128 (ttp) cc_final: 0.7826 (ttp) REVERT: r 17 GLN cc_start: 0.8685 (mm110) cc_final: 0.8272 (mm110) REVERT: r 224 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6986 (pm20) REVERT: s 38 ARG cc_start: 0.8323 (ttm170) cc_final: 0.8038 (mtp180) REVERT: s 224 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: s 299 GLN cc_start: 0.7958 (mt0) cc_final: 0.7716 (mt0) REVERT: v 17 GLN cc_start: 0.8687 (mm110) cc_final: 0.8273 (mm110) REVERT: v 224 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6983 (pm20) REVERT: w 38 ARG cc_start: 0.8326 (ttm170) cc_final: 0.8039 (mtp180) REVERT: w 224 GLU cc_start: 0.7082 (OUTLIER) cc_final: 0.6842 (pm20) REVERT: w 299 GLN cc_start: 0.7957 (mt0) cc_final: 0.7716 (mt0) REVERT: x 17 GLN cc_start: 0.8625 (mm110) cc_final: 0.8347 (mm110) REVERT: x 160 ASP cc_start: 0.7306 (m-30) cc_final: 0.6939 (m-30) REVERT: x 229 LYS cc_start: 0.8502 (mttt) cc_final: 0.8283 (mttm) REVERT: x 256 MET cc_start: 0.8130 (ttp) cc_final: 0.7828 (ttp) REVERT: x 267 ARG cc_start: 0.7964 (mmm160) cc_final: 0.7707 (mmm160) outliers start: 168 outliers final: 120 residues processed: 2347 average time/residue: 2.4332 time to fit residues: 7665.1355 Evaluate side-chains 2221 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 2077 time to evaluate : 12.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 302 THR Chi-restraints excluded: chain D residue 90 SER Chi-restraints excluded: chain D residue 224 GLU Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain F residue 302 THR Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 90 SER Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 224 GLU Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain I residue 302 THR Chi-restraints excluded: chain J residue 90 SER Chi-restraints excluded: chain J residue 224 GLU Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain K residue 90 SER Chi-restraints excluded: chain K residue 224 GLU Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 90 SER Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain O residue 302 THR Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 224 GLU Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 224 GLU Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain R residue 302 THR Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 90 SER Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 90 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 224 GLU Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Y residue 224 GLU Chi-restraints excluded: chain Y residue 302 THR Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 90 SER Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 224 GLU Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 1 residue 302 THR Chi-restraints excluded: chain 2 residue 90 SER Chi-restraints excluded: chain 2 residue 224 GLU Chi-restraints excluded: chain 2 residue 302 THR Chi-restraints excluded: chain 3 residue 302 THR Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 224 GLU Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 4 residue 302 THR Chi-restraints excluded: chain 5 residue 90 SER Chi-restraints excluded: chain 5 residue 224 GLU Chi-restraints excluded: chain 5 residue 302 THR Chi-restraints excluded: chain 6 residue 302 THR Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain 8 residue 29 ARG Chi-restraints excluded: chain 8 residue 90 SER Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 9 residue 90 SER Chi-restraints excluded: chain 9 residue 224 GLU Chi-restraints excluded: chain 9 residue 302 THR Chi-restraints excluded: chain a residue 302 THR Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain c residue 29 ARG Chi-restraints excluded: chain c residue 90 SER Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 224 GLU Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain d residue 302 THR Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 224 GLU Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain e residue 302 THR Chi-restraints excluded: chain f residue 90 SER Chi-restraints excluded: chain f residue 224 GLU Chi-restraints excluded: chain f residue 302 THR Chi-restraints excluded: chain g residue 302 THR Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 90 SER Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 90 SER Chi-restraints excluded: chain j residue 224 GLU Chi-restraints excluded: chain j residue 302 THR Chi-restraints excluded: chain k residue 302 THR Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain m residue 29 ARG Chi-restraints excluded: chain m residue 90 SER Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 224 GLU Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain n residue 302 THR Chi-restraints excluded: chain o residue 302 THR Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 90 SER Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 224 GLU Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain r residue 302 THR Chi-restraints excluded: chain s residue 90 SER Chi-restraints excluded: chain s residue 224 GLU Chi-restraints excluded: chain s residue 302 THR Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain u residue 29 ARG Chi-restraints excluded: chain u residue 90 SER Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 302 THR Chi-restraints excluded: chain w residue 90 SER Chi-restraints excluded: chain w residue 224 GLU Chi-restraints excluded: chain w residue 302 THR Chi-restraints excluded: chain x residue 302 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 847 optimal weight: 4.9990 chunk 473 optimal weight: 3.9990 chunk 1269 optimal weight: 0.9990 chunk 1038 optimal weight: 0.7980 chunk 420 optimal weight: 7.9990 chunk 1528 optimal weight: 6.9990 chunk 1651 optimal weight: 9.9990 chunk 1361 optimal weight: 6.9990 chunk 1515 optimal weight: 2.9990 chunk 521 optimal weight: 0.0050 chunk 1226 optimal weight: 4.9990 overall best weight: 1.7600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 99 HIS A 247 GLN A 299 GLN B 225 ASN C 299 GLN D 54 GLN E 54 GLN F 54 GLN G 54 GLN G 99 HIS G 247 GLN G 299 GLN H 225 ASN I 299 GLN J 54 GLN K 54 GLN L 54 GLN M 54 GLN M 99 HIS M 247 GLN M 299 GLN N 54 GLN N 225 ASN O 299 GLN P 299 GLN Q 54 GLN R 54 GLN S 54 GLN S 99 HIS S 110 HIS S 247 GLN S 299 GLN T 225 ASN U 54 GLN V 54 GLN V 99 HIS V 247 GLN V 299 GLN W 54 GLN W 225 ASN X 299 GLN Y 54 GLN Z 54 GLN Z 99 HIS Z 247 GLN Z 299 GLN 0 54 GLN 0 225 ASN 1 299 GLN 2 54 GLN 3 54 GLN 4 299 GLN 5 54 GLN 6 54 GLN 7 54 GLN 7 99 HIS 7 247 GLN 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN a 54 GLN b 54 GLN b 99 HIS b 247 GLN b 299 GLN c 54 GLN c 225 ASN d 299 GLN e 299 GLN f 54 GLN g 54 GLN h 54 GLN h 99 HIS h 247 GLN h 299 GLN i 54 GLN i 225 ASN j 54 GLN k 54 GLN l 54 GLN l 99 HIS l 247 GLN l 299 GLN m 54 GLN m 225 ASN n 299 GLN o 54 GLN p 54 GLN p 99 HIS p 247 GLN p 299 GLN q 54 GLN q 225 ASN r 299 GLN s 54 GLN t 54 GLN t 99 HIS t 247 GLN t 299 GLN u 225 ASN v 299 GLN w 54 GLN x 54 GLN Total number of N/Q/H flips: 105 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.2140 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 136260 Z= 0.202 Angle : 0.594 5.674 185700 Z= 0.319 Chirality : 0.046 0.172 21480 Planarity : 0.005 0.050 24000 Dihedral : 5.407 22.729 18720 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 4.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % Rotamer: Outliers : 0.49 % Allowed : 9.92 % Favored : 89.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: -0.00 (0.06), residues: 16560 helix: 0.95 (0.07), residues: 4260 sheet: 0.43 (0.06), residues: 3360 loop : -0.61 (0.06), residues: 8940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP r 35 HIS 0.003 0.001 HIS j 179 PHE 0.014 0.001 PHE l 176 TYR 0.011 0.002 TYR a 80 ARG 0.007 0.000 ARG E 114 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2204 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 2132 time to evaluate : 11.363 Fit side-chains REVERT: C 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8321 (mm110) REVERT: C 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8003 (mtp180) REVERT: D 17 GLN cc_start: 0.8613 (mm-40) cc_final: 0.8236 (mm-40) REVERT: D 38 ARG cc_start: 0.8291 (ttm170) cc_final: 0.8025 (mtp180) REVERT: E 17 GLN cc_start: 0.8602 (mm110) cc_final: 0.8334 (mm110) REVERT: E 160 ASP cc_start: 0.7247 (m-30) cc_final: 0.6873 (m-30) REVERT: E 256 MET cc_start: 0.8141 (ttp) cc_final: 0.7926 (ttp) REVERT: F 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8338 (mm110) REVERT: F 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6875 (m-30) REVERT: F 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7924 (ttp) REVERT: F 267 ARG cc_start: 0.7909 (mmm160) cc_final: 0.7602 (mmm160) REVERT: I 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8322 (mm110) REVERT: I 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8006 (mtp180) REVERT: J 17 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8231 (mm-40) REVERT: J 38 ARG cc_start: 0.8287 (ttm170) cc_final: 0.8022 (mtp180) REVERT: K 17 GLN cc_start: 0.8612 (mm-40) cc_final: 0.8234 (mm-40) REVERT: K 38 ARG cc_start: 0.8285 (ttm170) cc_final: 0.8020 (mtp180) REVERT: L 17 GLN cc_start: 0.8604 (mm110) cc_final: 0.8338 (mm110) REVERT: L 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6878 (m-30) REVERT: L 256 MET cc_start: 0.8142 (ttp) cc_final: 0.7926 (ttp) REVERT: O 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8319 (mm110) REVERT: O 38 ARG cc_start: 0.8294 (ttm170) cc_final: 0.8012 (mtp180) REVERT: P 17 GLN cc_start: 0.8630 (mm110) cc_final: 0.8321 (mm110) REVERT: P 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8012 (mtp180) REVERT: Q 17 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8236 (mm-40) REVERT: Q 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8019 (mtp180) REVERT: R 17 GLN cc_start: 0.8602 (mm110) cc_final: 0.8335 (mm110) REVERT: R 160 ASP cc_start: 0.7246 (m-30) cc_final: 0.6873 (m-30) REVERT: R 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7927 (ttp) REVERT: U 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8338 (mm110) REVERT: U 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6875 (m-30) REVERT: U 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7925 (ttp) REVERT: X 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8322 (mm110) REVERT: X 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8006 (mtp180) REVERT: Y 17 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8231 (mm-40) REVERT: Y 38 ARG cc_start: 0.8287 (ttm170) cc_final: 0.8022 (mtp180) REVERT: 1 17 GLN cc_start: 0.8630 (mm110) cc_final: 0.8321 (mm110) REVERT: 1 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8003 (mtp180) REVERT: 2 17 GLN cc_start: 0.8613 (mm-40) cc_final: 0.8236 (mm-40) REVERT: 2 38 ARG cc_start: 0.8291 (ttm170) cc_final: 0.8025 (mtp180) REVERT: 3 17 GLN cc_start: 0.8602 (mm110) cc_final: 0.8334 (mm110) REVERT: 3 160 ASP cc_start: 0.7247 (m-30) cc_final: 0.6873 (m-30) REVERT: 3 256 MET cc_start: 0.8141 (ttp) cc_final: 0.7926 (ttp) REVERT: 4 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8321 (mm110) REVERT: 4 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8012 (mtp180) REVERT: 5 17 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8236 (mm-40) REVERT: 5 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8019 (mtp180) REVERT: 6 17 GLN cc_start: 0.8602 (mm110) cc_final: 0.8335 (mm110) REVERT: 6 160 ASP cc_start: 0.7246 (m-30) cc_final: 0.6873 (m-30) REVERT: 6 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7926 (ttp) REVERT: 6 267 ARG cc_start: 0.7910 (mmm160) cc_final: 0.7601 (mmm160) REVERT: 9 17 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8233 (mm-40) REVERT: 9 38 ARG cc_start: 0.8285 (ttm170) cc_final: 0.8020 (mtp180) REVERT: a 17 GLN cc_start: 0.8604 (mm110) cc_final: 0.8338 (mm110) REVERT: a 160 ASP cc_start: 0.7249 (m-30) cc_final: 0.6878 (m-30) REVERT: a 256 MET cc_start: 0.8142 (ttp) cc_final: 0.7926 (ttp) REVERT: d 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8320 (mm110) REVERT: d 38 ARG cc_start: 0.8294 (ttm170) cc_final: 0.8012 (mtp180) REVERT: e 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8321 (mm110) REVERT: e 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8012 (mtp180) REVERT: f 17 GLN cc_start: 0.8615 (mm-40) cc_final: 0.8236 (mm-40) REVERT: f 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8019 (mtp180) REVERT: g 17 GLN cc_start: 0.8601 (mm110) cc_final: 0.8333 (mm110) REVERT: g 160 ASP cc_start: 0.7246 (m-30) cc_final: 0.6874 (m-30) REVERT: g 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7926 (ttp) REVERT: g 267 ARG cc_start: 0.7908 (mmm160) cc_final: 0.7600 (mmm160) REVERT: j 17 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8233 (mm-40) REVERT: j 38 ARG cc_start: 0.8286 (ttm170) cc_final: 0.8021 (mtp180) REVERT: k 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8339 (mm110) REVERT: k 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6878 (m-30) REVERT: k 256 MET cc_start: 0.8142 (ttp) cc_final: 0.7925 (ttp) REVERT: k 267 ARG cc_start: 0.7901 (mmm160) cc_final: 0.7594 (mmm160) REVERT: n 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8319 (mm110) REVERT: n 38 ARG cc_start: 0.8294 (ttm170) cc_final: 0.8012 (mtp180) REVERT: o 17 GLN cc_start: 0.8605 (mm110) cc_final: 0.8337 (mm110) REVERT: o 160 ASP cc_start: 0.7248 (m-30) cc_final: 0.6875 (m-30) REVERT: o 256 MET cc_start: 0.8140 (ttp) cc_final: 0.7925 (ttp) REVERT: r 17 GLN cc_start: 0.8628 (mm110) cc_final: 0.8322 (mm110) REVERT: r 38 ARG cc_start: 0.8290 (ttm170) cc_final: 0.8006 (mtp180) REVERT: s 17 GLN cc_start: 0.8611 (mm-40) cc_final: 0.8231 (mm-40) REVERT: s 38 ARG cc_start: 0.8287 (ttm170) cc_final: 0.8022 (mtp180) REVERT: v 17 GLN cc_start: 0.8629 (mm110) cc_final: 0.8321 (mm110) REVERT: v 38 ARG cc_start: 0.8292 (ttm170) cc_final: 0.8003 (mtp180) REVERT: w 17 GLN cc_start: 0.8613 (mm-40) cc_final: 0.8236 (mm-40) REVERT: w 38 ARG cc_start: 0.8291 (ttm170) cc_final: 0.8025 (mtp180) REVERT: x 17 GLN cc_start: 0.8602 (mm110) cc_final: 0.8333 (mm110) REVERT: x 160 ASP cc_start: 0.7247 (m-30) cc_final: 0.6873 (m-30) REVERT: x 256 MET cc_start: 0.8141 (ttp) cc_final: 0.7926 (ttp) REVERT: x 267 ARG cc_start: 0.7908 (mmm160) cc_final: 0.7599 (mmm160) outliers start: 72 outliers final: 60 residues processed: 2180 average time/residue: 2.4755 time to fit residues: 7231.6521 Evaluate side-chains 2201 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2141 time to evaluate : 11.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain D residue 90 SER Chi-restraints excluded: chain H residue 90 SER Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain J residue 90 SER Chi-restraints excluded: chain K residue 90 SER Chi-restraints excluded: chain N residue 90 SER Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain T residue 90 SER Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain W residue 90 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain 0 residue 90 SER Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 2 residue 90 SER Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 5 residue 90 SER Chi-restraints excluded: chain 8 residue 90 SER Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 9 residue 90 SER Chi-restraints excluded: chain c residue 90 SER Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain f residue 90 SER Chi-restraints excluded: chain i residue 90 SER Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 90 SER Chi-restraints excluded: chain m residue 90 SER Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain q residue 90 SER Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain s residue 90 SER Chi-restraints excluded: chain u residue 90 SER Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain w residue 90 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1510 optimal weight: 10.0000 chunk 1149 optimal weight: 9.9990 chunk 793 optimal weight: 3.9990 chunk 169 optimal weight: 3.9990 chunk 729 optimal weight: 10.0000 chunk 1026 optimal weight: 3.9990 chunk 1533 optimal weight: 7.9990 chunk 1623 optimal weight: 0.0770 chunk 801 optimal weight: 4.9990 chunk 1453 optimal weight: 7.9990 chunk 437 optimal weight: 6.9990 overall best weight: 3.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 225 ASN B 247 GLN C 299 GLN D 54 GLN D 299 GLN E 54 GLN F 54 GLN G 54 GLN G 299 GLN H 225 ASN H 247 GLN I 299 GLN J 54 GLN J 299 GLN K 54 GLN K 299 GLN L 54 GLN M 54 GLN M 299 GLN N 54 GLN N 225 ASN N 247 GLN O 299 GLN P 299 GLN Q 54 GLN Q 299 GLN R 54 GLN S 54 GLN S 299 GLN T 225 ASN T 247 GLN U 54 GLN V 54 GLN V 299 GLN W 54 GLN W 225 ASN W 247 GLN X 299 GLN Y 54 GLN Y 299 GLN Z 54 GLN Z 299 GLN 0 54 GLN 0 225 ASN 0 247 GLN 1 299 GLN 2 54 GLN 2 299 GLN 3 54 GLN 4 299 GLN 5 54 GLN 5 299 GLN 6 54 GLN 7 54 GLN 7 299 GLN 8 54 GLN 8 225 ASN 8 247 GLN 9 54 GLN 9 299 GLN a 54 GLN b 54 GLN b 299 GLN c 54 GLN c 225 ASN d 299 GLN e 299 GLN f 54 GLN f 299 GLN g 54 GLN h 54 GLN h 99 HIS h 299 GLN i 54 GLN i 225 ASN i 247 GLN j 54 GLN j 299 GLN k 54 GLN l 54 GLN l 299 GLN m 54 GLN m 225 ASN m 247 GLN n 299 GLN o 54 GLN p 54 GLN p 299 GLN q 54 GLN q 225 ASN q 247 GLN r 299 GLN s 54 GLN s 299 GLN t 54 GLN t 299 GLN u 225 ASN u 247 GLN v 299 GLN w 54 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 136260 Z= 0.318 Angle : 0.711 8.116 185700 Z= 0.380 Chirality : 0.050 0.237 21480 Planarity : 0.006 0.056 24000 Dihedral : 5.662 23.799 18720 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 1.32 % Allowed : 9.87 % Favored : 88.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: -0.16 (0.06), residues: 16560 helix: 0.55 (0.07), residues: 4620 sheet: 0.47 (0.07), residues: 3780 loop : -0.72 (0.06), residues: 8160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.004 TRP r 35 HIS 0.005 0.001 HIS j 99 PHE 0.018 0.002 PHE S 176 TYR 0.012 0.002 TYR s 300 ARG 0.004 0.001 ARG m 168 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2342 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 2150 time to evaluate : 11.277 Fit side-chains REVERT: C 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8245 (mm110) REVERT: C 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6885 (pm20) REVERT: C 267 ARG cc_start: 0.7976 (mmm160) cc_final: 0.7733 (mmm160) REVERT: E 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8349 (mm110) REVERT: E 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6965 (m-30) REVERT: E 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7853 (ttp) REVERT: F 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8353 (mm110) REVERT: F 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6965 (m-30) REVERT: F 256 MET cc_start: 0.8109 (ttp) cc_final: 0.7852 (ttp) REVERT: I 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8247 (mm110) REVERT: I 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6886 (pm20) REVERT: I 267 ARG cc_start: 0.7979 (mmm160) cc_final: 0.7734 (mmm160) REVERT: L 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8356 (mm110) REVERT: L 160 ASP cc_start: 0.7310 (m-30) cc_final: 0.6969 (m-30) REVERT: L 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7851 (ttp) REVERT: O 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8246 (mm110) REVERT: O 224 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6887 (pm20) REVERT: O 267 ARG cc_start: 0.7978 (mmm160) cc_final: 0.7734 (mmm160) REVERT: P 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8246 (mm110) REVERT: P 224 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6887 (pm20) REVERT: P 267 ARG cc_start: 0.7977 (mmm160) cc_final: 0.7732 (mmm160) REVERT: R 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8351 (mm110) REVERT: R 160 ASP cc_start: 0.7301 (m-30) cc_final: 0.6963 (m-30) REVERT: R 256 MET cc_start: 0.8108 (ttp) cc_final: 0.7851 (ttp) REVERT: U 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8353 (mm110) REVERT: U 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6965 (m-30) REVERT: U 256 MET cc_start: 0.8110 (ttp) cc_final: 0.7852 (ttp) REVERT: X 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8246 (mm110) REVERT: X 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6886 (pm20) REVERT: X 267 ARG cc_start: 0.7978 (mmm160) cc_final: 0.7734 (mmm160) REVERT: 1 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8245 (mm110) REVERT: 1 224 GLU cc_start: 0.7232 (OUTLIER) cc_final: 0.6885 (pm20) REVERT: 1 267 ARG cc_start: 0.7976 (mmm160) cc_final: 0.7733 (mmm160) REVERT: 3 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8350 (mm110) REVERT: 3 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6964 (m-30) REVERT: 3 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7853 (ttp) REVERT: 4 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8247 (mm110) REVERT: 4 224 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6887 (pm20) REVERT: 4 267 ARG cc_start: 0.7977 (mmm160) cc_final: 0.7732 (mmm160) REVERT: 6 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8351 (mm110) REVERT: 6 160 ASP cc_start: 0.7302 (m-30) cc_final: 0.6963 (m-30) REVERT: 6 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7850 (ttp) REVERT: a 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8354 (mm110) REVERT: a 160 ASP cc_start: 0.7309 (m-30) cc_final: 0.6967 (m-30) REVERT: a 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7851 (ttp) REVERT: d 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8247 (mm110) REVERT: d 224 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6887 (pm20) REVERT: d 267 ARG cc_start: 0.7978 (mmm160) cc_final: 0.7734 (mmm160) REVERT: e 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8246 (mm110) REVERT: e 224 GLU cc_start: 0.7233 (OUTLIER) cc_final: 0.6886 (pm20) REVERT: e 267 ARG cc_start: 0.7977 (mmm160) cc_final: 0.7732 (mmm160) REVERT: g 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8349 (mm110) REVERT: g 160 ASP cc_start: 0.7302 (m-30) cc_final: 0.6963 (m-30) REVERT: g 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7850 (ttp) REVERT: k 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8356 (mm110) REVERT: k 160 ASP cc_start: 0.7309 (m-30) cc_final: 0.6968 (m-30) REVERT: k 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7851 (ttp) REVERT: n 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8246 (mm110) REVERT: n 224 GLU cc_start: 0.7235 (OUTLIER) cc_final: 0.6887 (pm20) REVERT: n 267 ARG cc_start: 0.7977 (mmm160) cc_final: 0.7734 (mmm160) REVERT: o 17 GLN cc_start: 0.8620 (mm110) cc_final: 0.8351 (mm110) REVERT: o 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6965 (m-30) REVERT: o 256 MET cc_start: 0.8109 (ttp) cc_final: 0.7852 (ttp) REVERT: r 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8247 (mm110) REVERT: r 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6885 (pm20) REVERT: r 267 ARG cc_start: 0.7979 (mmm160) cc_final: 0.7734 (mmm160) REVERT: v 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8245 (mm110) REVERT: v 224 GLU cc_start: 0.7231 (OUTLIER) cc_final: 0.6885 (pm20) REVERT: v 267 ARG cc_start: 0.7976 (mmm160) cc_final: 0.7733 (mmm160) REVERT: x 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8349 (mm110) REVERT: x 160 ASP cc_start: 0.7307 (m-30) cc_final: 0.6964 (m-30) REVERT: x 256 MET cc_start: 0.8107 (ttp) cc_final: 0.7853 (ttp) outliers start: 192 outliers final: 132 residues processed: 2234 average time/residue: 2.3908 time to fit residues: 7214.9515 Evaluate side-chains 2231 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 2087 time to evaluate : 11.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 90 SER Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 224 GLU Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 302 THR Chi-restraints excluded: chain D residue 90 SER Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain F residue 302 THR Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 90 SER Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain H residue 302 THR Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 224 GLU Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain I residue 302 THR Chi-restraints excluded: chain J residue 90 SER Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain K residue 90 SER Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 90 SER Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain N residue 302 THR Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain O residue 302 THR Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 224 GLU Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain R residue 302 THR Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 90 SER Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain T residue 302 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 90 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain W residue 302 THR Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 224 GLU Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain Y residue 90 SER Chi-restraints excluded: chain Y residue 302 THR Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 90 SER Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 0 residue 302 THR Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 224 GLU Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 1 residue 302 THR Chi-restraints excluded: chain 2 residue 90 SER Chi-restraints excluded: chain 2 residue 302 THR Chi-restraints excluded: chain 3 residue 302 THR Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 224 GLU Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 4 residue 302 THR Chi-restraints excluded: chain 5 residue 90 SER Chi-restraints excluded: chain 5 residue 302 THR Chi-restraints excluded: chain 6 residue 302 THR Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain 8 residue 29 ARG Chi-restraints excluded: chain 8 residue 90 SER Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 8 residue 302 THR Chi-restraints excluded: chain 9 residue 90 SER Chi-restraints excluded: chain 9 residue 302 THR Chi-restraints excluded: chain a residue 302 THR Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain c residue 29 ARG Chi-restraints excluded: chain c residue 90 SER Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain c residue 302 THR Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 224 GLU Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain d residue 302 THR Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 224 GLU Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain e residue 302 THR Chi-restraints excluded: chain f residue 90 SER Chi-restraints excluded: chain f residue 302 THR Chi-restraints excluded: chain g residue 302 THR Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 90 SER Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain i residue 302 THR Chi-restraints excluded: chain j residue 90 SER Chi-restraints excluded: chain j residue 302 THR Chi-restraints excluded: chain k residue 302 THR Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain m residue 29 ARG Chi-restraints excluded: chain m residue 90 SER Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain m residue 302 THR Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 224 GLU Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain n residue 302 THR Chi-restraints excluded: chain o residue 302 THR Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 90 SER Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain q residue 302 THR Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 224 GLU Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain r residue 302 THR Chi-restraints excluded: chain s residue 90 SER Chi-restraints excluded: chain s residue 302 THR Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain u residue 29 ARG Chi-restraints excluded: chain u residue 90 SER Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain u residue 302 THR Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 302 THR Chi-restraints excluded: chain w residue 90 SER Chi-restraints excluded: chain w residue 302 THR Chi-restraints excluded: chain x residue 302 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1352 optimal weight: 4.9990 chunk 921 optimal weight: 6.9990 chunk 23 optimal weight: 0.0670 chunk 1209 optimal weight: 5.9990 chunk 670 optimal weight: 7.9990 chunk 1385 optimal weight: 8.9990 chunk 1122 optimal weight: 1.9990 chunk 1 optimal weight: 0.0770 chunk 829 optimal weight: 2.9990 chunk 1457 optimal weight: 0.9980 chunk 409 optimal weight: 0.8980 overall best weight: 0.8078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 99 HIS A 299 GLN B 225 ASN D 54 GLN D 299 GLN E 54 GLN F 54 GLN G 54 GLN G 99 HIS G 299 GLN H 225 ASN J 54 GLN J 299 GLN K 54 GLN K 299 GLN L 54 GLN M 54 GLN M 99 HIS M 299 GLN N 54 GLN N 225 ASN Q 54 GLN Q 299 GLN R 54 GLN S 54 GLN S 99 HIS S 299 GLN T 225 ASN U 54 GLN V 54 GLN V 99 HIS V 110 HIS V 299 GLN W 54 GLN W 225 ASN Y 54 GLN Y 299 GLN Z 54 GLN Z 99 HIS Z 299 GLN 0 54 GLN 0 225 ASN 2 54 GLN 2 299 GLN 3 54 GLN 5 54 GLN 5 299 GLN 6 54 GLN 7 54 GLN 7 99 HIS 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN 9 299 GLN a 54 GLN b 54 GLN b 99 HIS b 110 HIS b 299 GLN c 54 GLN c 225 ASN f 54 GLN f 299 GLN g 54 GLN h 54 GLN h 99 HIS h 299 GLN i 54 GLN i 225 ASN j 54 GLN j 299 GLN k 54 GLN l 54 GLN l 99 HIS l 299 GLN m 54 GLN m 225 ASN o 54 GLN p 54 GLN p 99 HIS p 299 GLN q 54 GLN q 225 ASN s 54 GLN s 299 GLN t 54 GLN t 99 HIS t 299 GLN u 225 ASN w 54 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 94 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 136260 Z= 0.142 Angle : 0.520 4.607 185700 Z= 0.279 Chirality : 0.044 0.138 21480 Planarity : 0.004 0.040 24000 Dihedral : 5.110 21.913 18720 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 4.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 0.41 % Allowed : 10.99 % Favored : 88.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.28 (0.06), residues: 16560 helix: 1.28 (0.07), residues: 4260 sheet: 0.46 (0.07), residues: 3780 loop : -0.46 (0.07), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP 3 35 HIS 0.002 0.000 HIS W 179 PHE 0.012 0.001 PHE Z 176 TYR 0.008 0.001 TYR t 138 ARG 0.003 0.000 ARG O 304 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2291 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2231 time to evaluate : 11.486 Fit side-chains REVERT: A 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5725 (p0) REVERT: A 302 THR cc_start: 0.7760 (m) cc_final: 0.7537 (t) REVERT: C 17 GLN cc_start: 0.8616 (mm110) cc_final: 0.8241 (mm110) REVERT: D 17 GLN cc_start: 0.8646 (mm-40) cc_final: 0.8262 (mm-40) REVERT: D 38 ARG cc_start: 0.8280 (ttm170) cc_final: 0.7970 (mtp180) REVERT: E 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6843 (m-30) REVERT: F 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6841 (m-30) REVERT: G 57 ASP cc_start: 0.5948 (m-30) cc_final: 0.5729 (p0) REVERT: G 302 THR cc_start: 0.7757 (m) cc_final: 0.7534 (t) REVERT: I 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8245 (mm110) REVERT: J 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8258 (mm-40) REVERT: J 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7968 (mtp180) REVERT: K 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8258 (mm-40) REVERT: K 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7967 (mtp180) REVERT: L 160 ASP cc_start: 0.7201 (m-30) cc_final: 0.6846 (m-30) REVERT: M 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5727 (p0) REVERT: M 302 THR cc_start: 0.7759 (m) cc_final: 0.7535 (t) REVERT: O 17 GLN cc_start: 0.8613 (mm110) cc_final: 0.8241 (mm110) REVERT: P 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8242 (mm110) REVERT: Q 17 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8261 (mm-40) REVERT: Q 38 ARG cc_start: 0.8281 (ttm170) cc_final: 0.7969 (mtp180) REVERT: R 160 ASP cc_start: 0.7196 (m-30) cc_final: 0.6838 (m-30) REVERT: S 302 THR cc_start: 0.7757 (m) cc_final: 0.7535 (t) REVERT: U 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6841 (m-30) REVERT: V 57 ASP cc_start: 0.5947 (m-30) cc_final: 0.5729 (p0) REVERT: V 302 THR cc_start: 0.7757 (m) cc_final: 0.7534 (t) REVERT: X 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8244 (mm110) REVERT: Y 17 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8258 (mm-40) REVERT: Y 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7968 (mtp180) REVERT: Z 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5726 (p0) REVERT: Z 302 THR cc_start: 0.7761 (m) cc_final: 0.7537 (t) REVERT: 1 17 GLN cc_start: 0.8616 (mm110) cc_final: 0.8241 (mm110) REVERT: 2 17 GLN cc_start: 0.8646 (mm-40) cc_final: 0.8262 (mm-40) REVERT: 2 38 ARG cc_start: 0.8281 (ttm170) cc_final: 0.7970 (mtp180) REVERT: 3 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6843 (m-30) REVERT: 4 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8244 (mm110) REVERT: 5 17 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8260 (mm-40) REVERT: 5 38 ARG cc_start: 0.8281 (ttm170) cc_final: 0.7969 (mtp180) REVERT: 6 160 ASP cc_start: 0.7196 (m-30) cc_final: 0.6838 (m-30) REVERT: 7 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5726 (p0) REVERT: 7 302 THR cc_start: 0.7757 (m) cc_final: 0.7535 (t) REVERT: 9 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8258 (mm-40) REVERT: 9 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7968 (mtp180) REVERT: a 160 ASP cc_start: 0.7201 (m-30) cc_final: 0.6844 (m-30) REVERT: b 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5727 (p0) REVERT: b 302 THR cc_start: 0.7759 (m) cc_final: 0.7536 (t) REVERT: d 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8242 (mm110) REVERT: e 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8244 (mm110) REVERT: f 17 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8260 (mm-40) REVERT: f 38 ARG cc_start: 0.8281 (ttm170) cc_final: 0.7969 (mtp180) REVERT: g 160 ASP cc_start: 0.7196 (m-30) cc_final: 0.6839 (m-30) REVERT: h 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5726 (p0) REVERT: h 302 THR cc_start: 0.7757 (m) cc_final: 0.7535 (t) REVERT: j 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8259 (mm-40) REVERT: j 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7968 (mtp180) REVERT: k 160 ASP cc_start: 0.7200 (m-30) cc_final: 0.6845 (m-30) REVERT: l 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5728 (p0) REVERT: l 302 THR cc_start: 0.7760 (m) cc_final: 0.7536 (t) REVERT: n 17 GLN cc_start: 0.8613 (mm110) cc_final: 0.8241 (mm110) REVERT: o 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6841 (m-30) REVERT: p 57 ASP cc_start: 0.5948 (m-30) cc_final: 0.5729 (p0) REVERT: p 302 THR cc_start: 0.7757 (m) cc_final: 0.7534 (t) REVERT: r 17 GLN cc_start: 0.8616 (mm110) cc_final: 0.8245 (mm110) REVERT: s 17 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8258 (mm-40) REVERT: s 38 ARG cc_start: 0.8276 (ttm170) cc_final: 0.7968 (mtp180) REVERT: t 57 ASP cc_start: 0.5945 (m-30) cc_final: 0.5726 (p0) REVERT: t 302 THR cc_start: 0.7760 (m) cc_final: 0.7537 (t) REVERT: v 17 GLN cc_start: 0.8616 (mm110) cc_final: 0.8241 (mm110) REVERT: w 17 GLN cc_start: 0.8646 (mm-40) cc_final: 0.8262 (mm-40) REVERT: w 38 ARG cc_start: 0.8281 (ttm170) cc_final: 0.7970 (mtp180) REVERT: x 160 ASP cc_start: 0.7198 (m-30) cc_final: 0.6842 (m-30) outliers start: 60 outliers final: 24 residues processed: 2267 average time/residue: 2.3922 time to fit residues: 7303.9570 Evaluate side-chains 2174 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 2150 time to evaluate : 11.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain v residue 205 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 546 optimal weight: 0.0170 chunk 1462 optimal weight: 0.5980 chunk 320 optimal weight: 1.9990 chunk 953 optimal weight: 8.9990 chunk 400 optimal weight: 0.0970 chunk 1625 optimal weight: 3.9990 chunk 1349 optimal weight: 2.9990 chunk 752 optimal weight: 7.9990 chunk 135 optimal weight: 10.0000 chunk 537 optimal weight: 0.0980 chunk 853 optimal weight: 0.6980 overall best weight: 0.3016 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 54 GLN A 299 GLN B 54 GLN B 225 ASN C 299 GLN D 54 GLN D 299 GLN E 54 GLN F 54 GLN G 54 GLN G 299 GLN H 225 ASN I 299 GLN J 54 GLN J 299 GLN K 54 GLN K 299 GLN L 54 GLN M 54 GLN M 299 GLN N 54 GLN N 225 ASN O 299 GLN P 299 GLN Q 54 GLN Q 299 GLN R 54 GLN S 54 GLN S 299 GLN T 54 GLN T 225 ASN U 54 GLN V 54 GLN V 299 GLN W 225 ASN X 299 GLN Y 54 GLN Y 299 GLN Z 54 GLN Z 299 GLN 0 54 GLN 0 225 ASN 1 299 GLN 2 54 GLN 2 299 GLN 3 54 GLN 4 299 GLN 5 54 GLN 5 299 GLN 6 54 GLN 7 54 GLN 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN 9 299 GLN a 54 GLN b 54 GLN b 299 GLN c 225 ASN d 299 GLN e 299 GLN f 54 GLN f 299 GLN g 54 GLN h 54 GLN h 299 GLN i 225 ASN j 54 GLN j 299 GLN k 54 GLN l 54 GLN l 299 GLN m 54 GLN m 225 ASN n 299 GLN o 54 GLN p 54 GLN p 299 GLN q 54 GLN q 225 ASN r 299 GLN s 54 GLN s 299 GLN t 54 GLN t 299 GLN u 225 ASN v 299 GLN w 54 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8320 moved from start: 0.2603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 136260 Z= 0.116 Angle : 0.464 4.198 185700 Z= 0.247 Chirality : 0.043 0.141 21480 Planarity : 0.004 0.036 24000 Dihedral : 4.615 19.725 18720 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 0.41 % Allowed : 10.78 % Favored : 88.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.44 (0.06), residues: 16560 helix: 1.45 (0.07), residues: 4260 sheet: 0.44 (0.07), residues: 3780 loop : -0.32 (0.07), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP C 35 HIS 0.001 0.000 HIS c 301 PHE 0.011 0.001 PHE 9 176 TYR 0.009 0.001 TYR R 138 ARG 0.004 0.000 ARG 4 304 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2282 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2222 time to evaluate : 11.495 Fit side-chains REVERT: A 302 THR cc_start: 0.7738 (m) cc_final: 0.7532 (t) REVERT: C 17 GLN cc_start: 0.8553 (mm110) cc_final: 0.8251 (mm110) REVERT: D 17 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8189 (mm-40) REVERT: D 38 ARG cc_start: 0.8246 (ttm170) cc_final: 0.7976 (mtp180) REVERT: D 263 MET cc_start: 0.8844 (mtp) cc_final: 0.8532 (mtp) REVERT: E 160 ASP cc_start: 0.7132 (m-30) cc_final: 0.6781 (m-30) REVERT: F 160 ASP cc_start: 0.7130 (m-30) cc_final: 0.6779 (m-30) REVERT: G 302 THR cc_start: 0.7736 (m) cc_final: 0.7529 (t) REVERT: I 17 GLN cc_start: 0.8553 (mm110) cc_final: 0.8255 (mm110) REVERT: J 17 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8187 (mm-40) REVERT: J 38 ARG cc_start: 0.8244 (ttm170) cc_final: 0.7976 (mtp180) REVERT: J 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8492 (mtp) REVERT: K 17 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8187 (mm-40) REVERT: K 38 ARG cc_start: 0.8242 (ttm170) cc_final: 0.7973 (mtp180) REVERT: K 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8498 (mtp) REVERT: L 160 ASP cc_start: 0.7128 (m-30) cc_final: 0.6778 (m-30) REVERT: M 302 THR cc_start: 0.7737 (m) cc_final: 0.7529 (t) REVERT: O 17 GLN cc_start: 0.8551 (mm110) cc_final: 0.8250 (mm110) REVERT: P 17 GLN cc_start: 0.8550 (mm110) cc_final: 0.8248 (mm110) REVERT: Q 17 GLN cc_start: 0.8637 (mm-40) cc_final: 0.8186 (mm-40) REVERT: Q 38 ARG cc_start: 0.8247 (ttm170) cc_final: 0.7973 (mtp180) REVERT: Q 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8491 (mtp) REVERT: R 160 ASP cc_start: 0.7129 (m-30) cc_final: 0.6776 (m-30) REVERT: S 302 THR cc_start: 0.7738 (m) cc_final: 0.7531 (t) REVERT: U 160 ASP cc_start: 0.7129 (m-30) cc_final: 0.6779 (m-30) REVERT: V 302 THR cc_start: 0.7736 (m) cc_final: 0.7529 (t) REVERT: X 17 GLN cc_start: 0.8553 (mm110) cc_final: 0.8255 (mm110) REVERT: Y 17 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8186 (mm-40) REVERT: Y 38 ARG cc_start: 0.8245 (ttm170) cc_final: 0.7976 (mtp180) REVERT: Y 263 MET cc_start: 0.8846 (mtp) cc_final: 0.8531 (mtp) REVERT: Z 302 THR cc_start: 0.7739 (m) cc_final: 0.7532 (t) REVERT: 1 17 GLN cc_start: 0.8553 (mm110) cc_final: 0.8251 (mm110) REVERT: 2 17 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8189 (mm-40) REVERT: 2 38 ARG cc_start: 0.8246 (ttm170) cc_final: 0.7976 (mtp180) REVERT: 2 263 MET cc_start: 0.8827 (mtp) cc_final: 0.8491 (mtp) REVERT: 3 160 ASP cc_start: 0.7131 (m-30) cc_final: 0.6781 (m-30) REVERT: 4 17 GLN cc_start: 0.8551 (mm110) cc_final: 0.8252 (mm110) REVERT: 5 17 GLN cc_start: 0.8637 (mm-40) cc_final: 0.8186 (mm-40) REVERT: 5 38 ARG cc_start: 0.8247 (ttm170) cc_final: 0.7973 (mtp180) REVERT: 5 263 MET cc_start: 0.8829 (mtp) cc_final: 0.8492 (mtp) REVERT: 6 160 ASP cc_start: 0.7130 (m-30) cc_final: 0.6777 (m-30) REVERT: 7 302 THR cc_start: 0.7738 (m) cc_final: 0.7531 (t) REVERT: 9 17 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8187 (mm-40) REVERT: 9 38 ARG cc_start: 0.8242 (ttm170) cc_final: 0.7973 (mtp180) REVERT: 9 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8497 (mtp) REVERT: a 160 ASP cc_start: 0.7129 (m-30) cc_final: 0.6777 (m-30) REVERT: b 302 THR cc_start: 0.7737 (m) cc_final: 0.7530 (t) REVERT: d 17 GLN cc_start: 0.8552 (mm110) cc_final: 0.8252 (mm110) REVERT: e 17 GLN cc_start: 0.8552 (mm110) cc_final: 0.8252 (mm110) REVERT: f 17 GLN cc_start: 0.8637 (mm-40) cc_final: 0.8186 (mm-40) REVERT: f 38 ARG cc_start: 0.8247 (ttm170) cc_final: 0.7973 (mtp180) REVERT: f 263 MET cc_start: 0.8830 (mtp) cc_final: 0.8493 (mtp) REVERT: g 160 ASP cc_start: 0.7129 (m-30) cc_final: 0.6777 (m-30) REVERT: h 302 THR cc_start: 0.7738 (m) cc_final: 0.7531 (t) REVERT: j 17 GLN cc_start: 0.8635 (mm-40) cc_final: 0.8188 (mm-40) REVERT: j 38 ARG cc_start: 0.8243 (ttm170) cc_final: 0.7973 (mtp180) REVERT: j 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8499 (mtp) REVERT: k 160 ASP cc_start: 0.7128 (m-30) cc_final: 0.6777 (m-30) REVERT: l 302 THR cc_start: 0.7737 (m) cc_final: 0.7530 (t) REVERT: n 17 GLN cc_start: 0.8551 (mm110) cc_final: 0.8250 (mm110) REVERT: o 160 ASP cc_start: 0.7129 (m-30) cc_final: 0.6778 (m-30) REVERT: p 302 THR cc_start: 0.7737 (m) cc_final: 0.7530 (t) REVERT: r 17 GLN cc_start: 0.8554 (mm110) cc_final: 0.8255 (mm110) REVERT: s 17 GLN cc_start: 0.8635 (mm-40) cc_final: 0.8186 (mm-40) REVERT: s 38 ARG cc_start: 0.8245 (ttm170) cc_final: 0.7975 (mtp180) REVERT: s 263 MET cc_start: 0.8828 (mtp) cc_final: 0.8491 (mtp) REVERT: t 302 THR cc_start: 0.7738 (m) cc_final: 0.7531 (t) REVERT: v 17 GLN cc_start: 0.8553 (mm110) cc_final: 0.8252 (mm110) REVERT: w 17 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8189 (mm-40) REVERT: w 38 ARG cc_start: 0.8246 (ttm170) cc_final: 0.7976 (mtp180) REVERT: w 263 MET cc_start: 0.8829 (mtp) cc_final: 0.8493 (mtp) REVERT: x 160 ASP cc_start: 0.7131 (m-30) cc_final: 0.6781 (m-30) outliers start: 60 outliers final: 36 residues processed: 2246 average time/residue: 2.4294 time to fit residues: 7353.3594 Evaluate side-chains 2119 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 2083 time to evaluate : 11.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1567 optimal weight: 0.9980 chunk 183 optimal weight: 9.9990 chunk 926 optimal weight: 2.9990 chunk 1187 optimal weight: 9.9990 chunk 919 optimal weight: 9.9990 chunk 1368 optimal weight: 4.9990 chunk 907 optimal weight: 9.9990 chunk 1619 optimal weight: 10.0000 chunk 1013 optimal weight: 0.7980 chunk 987 optimal weight: 4.9990 chunk 747 optimal weight: 0.1980 overall best weight: 1.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 54 GLN B 225 ASN C 299 GLN D 299 GLN E 54 GLN F 54 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 128 GLN H 225 ASN I 299 GLN J 299 GLN K 299 GLN L 54 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 225 ASN O 299 GLN P 299 GLN Q 299 GLN R 54 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 54 GLN T 225 ASN U 54 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 225 ASN X 299 GLN Y 247 GLN Y 299 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 54 GLN 0 128 GLN 0 225 ASN 1 299 GLN 2 299 GLN 3 54 GLN 4 299 GLN 5 247 GLN 5 299 GLN 6 54 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 54 GLN 8 128 GLN 8 225 ASN 9 247 GLN 9 299 GLN a 54 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 225 ASN d 299 GLN e 299 GLN f 299 GLN g 54 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 54 GLN i 225 ASN j 299 GLN k 54 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 54 GLN m 128 GLN m 225 ASN n 299 GLN o 54 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 128 GLN q 225 ASN r 299 GLN s 247 GLN s 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 128 GLN u 225 ASN v 299 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 78 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8413 moved from start: 0.2412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 136260 Z= 0.213 Angle : 0.591 6.305 185700 Z= 0.314 Chirality : 0.046 0.170 21480 Planarity : 0.004 0.032 24000 Dihedral : 5.112 22.427 18720 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 4.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 0.41 % Allowed : 11.24 % Favored : 88.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.24 (0.06), residues: 16560 helix: 1.04 (0.07), residues: 4620 sheet: 0.53 (0.07), residues: 3780 loop : -0.48 (0.07), residues: 8160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.003 TRP g 35 HIS 0.003 0.001 HIS 3 179 PHE 0.014 0.002 PHE t 176 TYR 0.009 0.002 TYR a 80 ARG 0.003 0.000 ARG O 38 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2135 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2075 time to evaluate : 11.435 Fit side-chains REVERT: C 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8254 (mm110) REVERT: D 17 GLN cc_start: 0.8650 (mm-40) cc_final: 0.8268 (mm-40) REVERT: D 38 ARG cc_start: 0.8264 (ttm170) cc_final: 0.8052 (mtp180) REVERT: E 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6790 (m-30) REVERT: F 160 ASP cc_start: 0.7176 (m-30) cc_final: 0.6799 (m-30) REVERT: I 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8256 (mm110) REVERT: J 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8265 (mm-40) REVERT: J 38 ARG cc_start: 0.8259 (ttm170) cc_final: 0.8051 (mtp180) REVERT: K 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8265 (mm-40) REVERT: K 38 ARG cc_start: 0.8262 (ttm170) cc_final: 0.8050 (mtp180) REVERT: L 160 ASP cc_start: 0.7177 (m-30) cc_final: 0.6802 (m-30) REVERT: O 17 GLN cc_start: 0.8620 (mm110) cc_final: 0.8255 (mm110) REVERT: P 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8253 (mm110) REVERT: Q 17 GLN cc_start: 0.8649 (mm-40) cc_final: 0.8267 (mm-40) REVERT: Q 38 ARG cc_start: 0.8266 (ttm170) cc_final: 0.8050 (mtp180) REVERT: R 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6798 (m-30) REVERT: U 160 ASP cc_start: 0.7176 (m-30) cc_final: 0.6799 (m-30) REVERT: X 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8257 (mm110) REVERT: Y 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8265 (mm-40) REVERT: Y 38 ARG cc_start: 0.8258 (ttm170) cc_final: 0.8050 (mtp180) REVERT: 1 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8254 (mm110) REVERT: 2 17 GLN cc_start: 0.8650 (mm-40) cc_final: 0.8268 (mm-40) REVERT: 2 38 ARG cc_start: 0.8264 (ttm170) cc_final: 0.8052 (mtp180) REVERT: 3 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6797 (m-30) REVERT: 4 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8255 (mm110) REVERT: 5 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8267 (mm-40) REVERT: 5 38 ARG cc_start: 0.8266 (ttm170) cc_final: 0.8050 (mtp180) REVERT: 6 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6798 (m-30) REVERT: 9 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8266 (mm-40) REVERT: 9 38 ARG cc_start: 0.8262 (ttm170) cc_final: 0.8049 (mtp180) REVERT: a 160 ASP cc_start: 0.7177 (m-30) cc_final: 0.6800 (m-30) REVERT: d 17 GLN cc_start: 0.8621 (mm110) cc_final: 0.8256 (mm110) REVERT: e 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8255 (mm110) REVERT: f 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8267 (mm-40) REVERT: f 38 ARG cc_start: 0.8266 (ttm170) cc_final: 0.8050 (mtp180) REVERT: g 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6798 (m-30) REVERT: j 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8265 (mm-40) REVERT: j 38 ARG cc_start: 0.8262 (ttm170) cc_final: 0.8050 (mtp180) REVERT: k 160 ASP cc_start: 0.7176 (m-30) cc_final: 0.6800 (m-30) REVERT: n 17 GLN cc_start: 0.8620 (mm110) cc_final: 0.8254 (mm110) REVERT: o 160 ASP cc_start: 0.7176 (m-30) cc_final: 0.6799 (m-30) REVERT: r 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8256 (mm110) REVERT: s 17 GLN cc_start: 0.8648 (mm-40) cc_final: 0.8265 (mm-40) REVERT: s 38 ARG cc_start: 0.8259 (ttm170) cc_final: 0.8052 (mtp180) REVERT: v 17 GLN cc_start: 0.8622 (mm110) cc_final: 0.8254 (mm110) REVERT: w 17 GLN cc_start: 0.8651 (mm-40) cc_final: 0.8269 (mm-40) REVERT: w 38 ARG cc_start: 0.8264 (ttm170) cc_final: 0.8053 (mtp180) REVERT: x 160 ASP cc_start: 0.7174 (m-30) cc_final: 0.6796 (m-30) outliers start: 60 outliers final: 60 residues processed: 2099 average time/residue: 2.4543 time to fit residues: 6914.5780 Evaluate side-chains 2144 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2084 time to evaluate : 11.191 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 302 THR Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain I residue 302 THR Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain O residue 302 THR Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain Y residue 302 THR Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 1 residue 302 THR Chi-restraints excluded: chain 2 residue 302 THR Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 4 residue 302 THR Chi-restraints excluded: chain 5 residue 302 THR Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 9 residue 302 THR Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain d residue 302 THR Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain e residue 302 THR Chi-restraints excluded: chain f residue 302 THR Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain j residue 302 THR Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain n residue 302 THR Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain r residue 302 THR Chi-restraints excluded: chain s residue 302 THR Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 302 THR Chi-restraints excluded: chain w residue 302 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1001 optimal weight: 4.9990 chunk 646 optimal weight: 10.0000 chunk 967 optimal weight: 8.9990 chunk 487 optimal weight: 0.0030 chunk 318 optimal weight: 4.9990 chunk 313 optimal weight: 5.9990 chunk 1029 optimal weight: 9.9990 chunk 1103 optimal weight: 1.9990 chunk 800 optimal weight: 7.9990 chunk 150 optimal weight: 4.9990 chunk 1272 optimal weight: 1.9990 overall best weight: 2.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 225 ASN D 54 GLN D 247 GLN D 299 GLN E 54 GLN F 54 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 225 ASN J 54 GLN J 247 GLN J 299 GLN K 54 GLN K 247 GLN K 299 GLN L 54 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 225 ASN Q 54 GLN Q 247 GLN Q 299 GLN R 54 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 54 GLN T 225 ASN U 54 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 54 GLN W 225 ASN Y 54 GLN Y 299 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 54 GLN 0 225 ASN 2 54 GLN 2 247 GLN 2 299 GLN 3 54 GLN 5 54 GLN 5 299 GLN 6 54 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN 9 299 GLN a 54 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 54 GLN c 225 ASN f 54 GLN f 247 GLN f 299 GLN g 54 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 54 GLN i 225 ASN j 54 GLN j 247 GLN j 299 GLN k 54 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 54 GLN m 225 ASN o 54 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 225 ASN s 54 GLN s 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 225 ASN w 54 GLN w 247 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 77 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8435 moved from start: 0.2426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 136260 Z= 0.270 Angle : 0.653 6.269 185700 Z= 0.349 Chirality : 0.048 0.198 21480 Planarity : 0.005 0.040 24000 Dihedral : 5.391 23.261 18720 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 0.97 % Allowed : 11.04 % Favored : 87.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.06 (0.06), residues: 16560 helix: 0.82 (0.07), residues: 4620 sheet: 0.50 (0.07), residues: 3780 loop : -0.59 (0.07), residues: 8160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.003 TRP P 35 HIS 0.004 0.001 HIS x 179 PHE 0.016 0.002 PHE l 176 TYR 0.011 0.002 TYR G 300 ARG 0.004 0.000 ARG 1 38 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2253 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 2111 time to evaluate : 11.377 Fit side-chains REVERT: A 224 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6920 (pm20) REVERT: C 17 GLN cc_start: 0.8617 (mm110) cc_final: 0.8241 (mm110) REVERT: D 224 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6715 (pm20) REVERT: E 160 ASP cc_start: 0.7270 (m-30) cc_final: 0.6927 (m-30) REVERT: F 160 ASP cc_start: 0.7278 (m-30) cc_final: 0.6895 (m-30) REVERT: G 224 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6924 (pm20) REVERT: I 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8240 (mm110) REVERT: L 160 ASP cc_start: 0.7282 (m-30) cc_final: 0.6899 (m-30) REVERT: M 224 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6919 (pm20) REVERT: O 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8240 (mm110) REVERT: P 17 GLN cc_start: 0.8617 (mm110) cc_final: 0.8241 (mm110) REVERT: R 160 ASP cc_start: 0.7277 (m-30) cc_final: 0.6894 (m-30) REVERT: S 224 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6923 (pm20) REVERT: U 160 ASP cc_start: 0.7278 (m-30) cc_final: 0.6895 (m-30) REVERT: V 224 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6924 (pm20) REVERT: X 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8241 (mm110) REVERT: Z 224 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6920 (pm20) REVERT: 1 17 GLN cc_start: 0.8617 (mm110) cc_final: 0.8240 (mm110) REVERT: 2 224 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6715 (pm20) REVERT: 3 160 ASP cc_start: 0.7277 (m-30) cc_final: 0.6895 (m-30) REVERT: 4 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8243 (mm110) REVERT: 6 160 ASP cc_start: 0.7277 (m-30) cc_final: 0.6894 (m-30) REVERT: 7 224 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6922 (pm20) REVERT: a 160 ASP cc_start: 0.7282 (m-30) cc_final: 0.6939 (m-30) REVERT: b 224 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6918 (pm20) REVERT: d 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8242 (mm110) REVERT: e 17 GLN cc_start: 0.8618 (mm110) cc_final: 0.8243 (mm110) REVERT: g 160 ASP cc_start: 0.7278 (m-30) cc_final: 0.6894 (m-30) REVERT: h 224 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6923 (pm20) REVERT: k 160 ASP cc_start: 0.7281 (m-30) cc_final: 0.6898 (m-30) REVERT: l 224 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6918 (pm20) REVERT: n 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8241 (mm110) REVERT: o 160 ASP cc_start: 0.7278 (m-30) cc_final: 0.6894 (m-30) REVERT: p 224 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6924 (pm20) REVERT: r 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8241 (mm110) REVERT: s 161 ASP cc_start: 0.8204 (m-30) cc_final: 0.7893 (m-30) REVERT: t 224 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6920 (pm20) REVERT: v 17 GLN cc_start: 0.8617 (mm110) cc_final: 0.8241 (mm110) REVERT: w 224 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6715 (pm20) REVERT: x 160 ASP cc_start: 0.7277 (m-30) cc_final: 0.6894 (m-30) outliers start: 142 outliers final: 106 residues processed: 2171 average time/residue: 2.3804 time to fit residues: 7001.5542 Evaluate side-chains 2213 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 121 poor density : 2092 time to evaluate : 12.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 224 GLU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 302 THR Chi-restraints excluded: chain D residue 224 GLU Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain F residue 302 THR Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain G residue 224 GLU Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain H residue 302 THR Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain I residue 302 THR Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain M residue 302 THR Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain O residue 302 THR Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain R residue 302 THR Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain S residue 224 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain T residue 302 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain V residue 224 GLU Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain W residue 302 THR Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain Y residue 302 THR Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain Z residue 224 GLU Chi-restraints excluded: chain Z residue 302 THR Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 0 residue 302 THR Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 1 residue 302 THR Chi-restraints excluded: chain 2 residue 224 GLU Chi-restraints excluded: chain 2 residue 302 THR Chi-restraints excluded: chain 3 residue 302 THR Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 4 residue 302 THR Chi-restraints excluded: chain 5 residue 302 THR Chi-restraints excluded: chain 6 residue 302 THR Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 7 residue 302 THR Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 8 residue 302 THR Chi-restraints excluded: chain 9 residue 302 THR Chi-restraints excluded: chain a residue 302 THR Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain b residue 224 GLU Chi-restraints excluded: chain b residue 302 THR Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain c residue 302 THR Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain d residue 302 THR Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain e residue 302 THR Chi-restraints excluded: chain f residue 302 THR Chi-restraints excluded: chain g residue 302 THR Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain h residue 224 GLU Chi-restraints excluded: chain h residue 302 THR Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain i residue 302 THR Chi-restraints excluded: chain j residue 302 THR Chi-restraints excluded: chain k residue 302 THR Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain l residue 224 GLU Chi-restraints excluded: chain l residue 302 THR Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain n residue 302 THR Chi-restraints excluded: chain o residue 302 THR Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain p residue 224 GLU Chi-restraints excluded: chain p residue 302 THR Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain q residue 302 THR Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain r residue 302 THR Chi-restraints excluded: chain s residue 302 THR Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain t residue 224 GLU Chi-restraints excluded: chain t residue 302 THR Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain u residue 302 THR Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 302 THR Chi-restraints excluded: chain w residue 224 GLU Chi-restraints excluded: chain w residue 302 THR Chi-restraints excluded: chain x residue 302 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1472 optimal weight: 8.9990 chunk 1551 optimal weight: 2.9990 chunk 1415 optimal weight: 6.9990 chunk 1508 optimal weight: 0.8980 chunk 1550 optimal weight: 0.9980 chunk 908 optimal weight: 0.9990 chunk 657 optimal weight: 1.9990 chunk 1184 optimal weight: 0.7980 chunk 463 optimal weight: 7.9990 chunk 1363 optimal weight: 6.9990 chunk 1427 optimal weight: 1.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 225 ASN D 54 GLN D 299 GLN E 54 GLN F 54 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 225 ASN J 54 GLN J 299 GLN K 54 GLN K 299 GLN L 54 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 128 GLN N 225 ASN Q 54 GLN Q 299 GLN R 54 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 225 ASN U 54 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 54 GLN W 225 ASN Y 54 GLN Y 299 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 54 GLN 0 225 ASN 2 54 GLN 2 299 GLN 3 54 GLN 5 54 GLN 5 299 GLN 6 54 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN 9 299 GLN a 54 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 54 GLN c 225 ASN f 54 GLN f 299 GLN g 54 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 54 GLN i 128 GLN i 225 ASN j 54 GLN j 299 GLN k 54 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 54 GLN m 225 ASN o 54 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 225 ASN s 54 GLN s 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 225 ASN w 54 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.2475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 136260 Z= 0.162 Angle : 0.543 5.338 185700 Z= 0.290 Chirality : 0.045 0.154 21480 Planarity : 0.004 0.034 24000 Dihedral : 5.076 22.101 18720 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 4.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 0.36 % Allowed : 11.69 % Favored : 87.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.32 (0.06), residues: 16560 helix: 1.32 (0.07), residues: 4260 sheet: 0.46 (0.07), residues: 3780 loop : -0.42 (0.07), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 35 HIS 0.002 0.001 HIS Z 99 PHE 0.014 0.001 PHE h 176 TYR 0.008 0.001 TYR M 138 ARG 0.002 0.000 ARG r 304 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2150 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 2098 time to evaluate : 11.296 Fit side-chains REVERT: C 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8244 (mm110) REVERT: D 17 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8335 (mm-40) REVERT: D 38 ARG cc_start: 0.8282 (ttm170) cc_final: 0.8043 (mtp180) REVERT: E 160 ASP cc_start: 0.7211 (m-30) cc_final: 0.6873 (m-30) REVERT: F 160 ASP cc_start: 0.7221 (m-30) cc_final: 0.6881 (m-30) REVERT: I 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8246 (mm110) REVERT: J 17 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8330 (mm-40) REVERT: J 38 ARG cc_start: 0.8279 (ttm170) cc_final: 0.8041 (mtp180) REVERT: K 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8331 (mm-40) REVERT: K 38 ARG cc_start: 0.8279 (ttm170) cc_final: 0.8038 (mtp180) REVERT: L 160 ASP cc_start: 0.7221 (m-30) cc_final: 0.6885 (m-30) REVERT: O 17 GLN cc_start: 0.8612 (mm110) cc_final: 0.8243 (mm110) REVERT: P 17 GLN cc_start: 0.8613 (mm110) cc_final: 0.8244 (mm110) REVERT: Q 17 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8332 (mm-40) REVERT: Q 38 ARG cc_start: 0.8285 (ttm170) cc_final: 0.8041 (mtp180) REVERT: R 160 ASP cc_start: 0.7217 (m-30) cc_final: 0.6880 (m-30) REVERT: U 160 ASP cc_start: 0.7221 (m-30) cc_final: 0.6881 (m-30) REVERT: X 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8247 (mm110) REVERT: Y 17 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8330 (mm-40) REVERT: Y 38 ARG cc_start: 0.8279 (ttm170) cc_final: 0.8041 (mtp180) REVERT: 1 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8243 (mm110) REVERT: 2 17 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8335 (mm-40) REVERT: 2 38 ARG cc_start: 0.8282 (ttm170) cc_final: 0.8043 (mtp180) REVERT: 3 160 ASP cc_start: 0.7220 (m-30) cc_final: 0.6881 (m-30) REVERT: 4 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8245 (mm110) REVERT: 5 17 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8332 (mm-40) REVERT: 5 38 ARG cc_start: 0.8286 (ttm170) cc_final: 0.8041 (mtp180) REVERT: 6 160 ASP cc_start: 0.7218 (m-30) cc_final: 0.6881 (m-30) REVERT: 9 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8332 (mm-40) REVERT: 9 38 ARG cc_start: 0.8280 (ttm170) cc_final: 0.8039 (mtp180) REVERT: a 160 ASP cc_start: 0.7222 (m-30) cc_final: 0.6884 (m-30) REVERT: d 17 GLN cc_start: 0.8613 (mm110) cc_final: 0.8245 (mm110) REVERT: e 17 GLN cc_start: 0.8614 (mm110) cc_final: 0.8245 (mm110) REVERT: f 17 GLN cc_start: 0.8641 (mm-40) cc_final: 0.8332 (mm-40) REVERT: f 38 ARG cc_start: 0.8286 (ttm170) cc_final: 0.8041 (mtp180) REVERT: g 160 ASP cc_start: 0.7218 (m-30) cc_final: 0.6881 (m-30) REVERT: j 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8333 (mm-40) REVERT: j 38 ARG cc_start: 0.8280 (ttm170) cc_final: 0.8039 (mtp180) REVERT: k 160 ASP cc_start: 0.7221 (m-30) cc_final: 0.6885 (m-30) REVERT: n 17 GLN cc_start: 0.8613 (mm110) cc_final: 0.8244 (mm110) REVERT: o 160 ASP cc_start: 0.7221 (m-30) cc_final: 0.6881 (m-30) REVERT: r 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8247 (mm110) REVERT: s 17 GLN cc_start: 0.8640 (mm-40) cc_final: 0.8331 (mm-40) REVERT: s 38 ARG cc_start: 0.8280 (ttm170) cc_final: 0.8042 (mtp180) REVERT: v 17 GLN cc_start: 0.8615 (mm110) cc_final: 0.8244 (mm110) REVERT: w 17 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8334 (mm-40) REVERT: w 38 ARG cc_start: 0.8283 (ttm170) cc_final: 0.8043 (mtp180) REVERT: x 160 ASP cc_start: 0.7220 (m-30) cc_final: 0.6881 (m-30) outliers start: 52 outliers final: 50 residues processed: 2134 average time/residue: 2.3538 time to fit residues: 6765.3456 Evaluate side-chains 2106 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 2056 time to evaluate : 11.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain N residue 302 THR Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain m residue 302 THR Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1503 optimal weight: 6.9990 chunk 990 optimal weight: 5.9990 chunk 1595 optimal weight: 8.9990 chunk 973 optimal weight: 7.9990 chunk 756 optimal weight: 6.9990 chunk 1109 optimal weight: 0.9980 chunk 1673 optimal weight: 10.0000 chunk 1540 optimal weight: 10.0000 chunk 1332 optimal weight: 6.9990 chunk 138 optimal weight: 6.9990 chunk 1029 optimal weight: 3.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 299 GLN B 54 GLN B 225 ASN D 299 GLN E 54 GLN E 247 GLN F 54 GLN F 247 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 GLN H 54 GLN H 225 ASN J 299 GLN K 299 GLN L 54 GLN L 247 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 225 ASN Q 299 GLN R 54 GLN R 247 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 299 GLN T 54 GLN T 225 ASN U 54 GLN U 247 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 54 GLN W 225 ASN Y 299 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 54 GLN 0 225 ASN 2 299 GLN 3 54 GLN 3 247 GLN 5 299 GLN 6 54 GLN 6 247 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 299 GLN 8 54 GLN 8 225 ASN 9 299 GLN a 54 GLN a 247 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 299 GLN c 54 GLN c 225 ASN c 247 GLN f 299 GLN g 54 GLN g 247 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 299 GLN i 54 GLN i 225 ASN j 299 GLN k 54 GLN k 247 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 54 GLN m 225 ASN o 54 GLN o 247 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 225 ASN s 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 299 GLN u 54 GLN u 225 ASN w 299 GLN x 54 GLN x 247 GLN Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8460 moved from start: 0.2480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.050 136260 Z= 0.422 Angle : 0.788 8.823 185700 Z= 0.422 Chirality : 0.054 0.267 21480 Planarity : 0.006 0.043 24000 Dihedral : 5.667 24.117 18720 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 4.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 0.84 % Allowed : 11.36 % Favored : 87.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: -0.18 (0.06), residues: 16560 helix: 0.52 (0.07), residues: 4620 sheet: 0.45 (0.07), residues: 3780 loop : -0.72 (0.06), residues: 8160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.005 TRP a 42 HIS 0.007 0.002 HIS D 99 PHE 0.018 0.003 PHE t 176 TYR 0.017 0.003 TYR G 300 ARG 0.007 0.001 ARG X 38 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2288 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 122 poor density : 2166 time to evaluate : 11.371 Fit side-chains REVERT: A 224 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: C 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8294 (mm110) REVERT: F 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6990 (m-30) REVERT: G 224 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: I 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8296 (mm110) REVERT: L 160 ASP cc_start: 0.7343 (m-30) cc_final: 0.6994 (m-30) REVERT: M 224 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6938 (pm20) REVERT: O 17 GLN cc_start: 0.8632 (mm110) cc_final: 0.8295 (mm110) REVERT: P 17 GLN cc_start: 0.8632 (mm110) cc_final: 0.8294 (mm110) REVERT: R 160 ASP cc_start: 0.7337 (m-30) cc_final: 0.6988 (m-30) REVERT: S 224 GLU cc_start: 0.7165 (OUTLIER) cc_final: 0.6942 (pm20) REVERT: U 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6990 (m-30) REVERT: V 224 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6942 (pm20) REVERT: X 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8296 (mm110) REVERT: Z 224 GLU cc_start: 0.7163 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: 1 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8293 (mm110) REVERT: 3 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6983 (m-30) REVERT: 4 17 GLN cc_start: 0.8633 (mm110) cc_final: 0.8296 (mm110) REVERT: 6 160 ASP cc_start: 0.7337 (m-30) cc_final: 0.6987 (m-30) REVERT: 7 224 GLU cc_start: 0.7165 (OUTLIER) cc_final: 0.6942 (pm20) REVERT: a 160 ASP cc_start: 0.7342 (m-30) cc_final: 0.6994 (m-30) REVERT: b 224 GLU cc_start: 0.7161 (OUTLIER) cc_final: 0.6937 (pm20) REVERT: d 17 GLN cc_start: 0.8632 (mm110) cc_final: 0.8296 (mm110) REVERT: e 17 GLN cc_start: 0.8633 (mm110) cc_final: 0.8296 (mm110) REVERT: g 160 ASP cc_start: 0.7337 (m-30) cc_final: 0.6987 (m-30) REVERT: h 224 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: k 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6993 (m-30) REVERT: l 224 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6937 (pm20) REVERT: n 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8294 (mm110) REVERT: o 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6988 (m-30) REVERT: p 224 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: r 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8296 (mm110) REVERT: t 224 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6943 (pm20) REVERT: v 17 GLN cc_start: 0.8631 (mm110) cc_final: 0.8295 (mm110) REVERT: x 160 ASP cc_start: 0.7341 (m-30) cc_final: 0.6993 (m-30) outliers start: 122 outliers final: 108 residues processed: 2214 average time/residue: 2.3056 time to fit residues: 6920.4112 Evaluate side-chains 2265 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2145 time to evaluate : 11.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 224 GLU Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain B residue 205 SER Chi-restraints excluded: chain B residue 302 THR Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 238 SER Chi-restraints excluded: chain C residue 302 THR Chi-restraints excluded: chain D residue 302 THR Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain F residue 302 THR Chi-restraints excluded: chain G residue 205 SER Chi-restraints excluded: chain G residue 224 GLU Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain H residue 205 SER Chi-restraints excluded: chain H residue 302 THR Chi-restraints excluded: chain I residue 205 SER Chi-restraints excluded: chain I residue 238 SER Chi-restraints excluded: chain I residue 302 THR Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain M residue 205 SER Chi-restraints excluded: chain M residue 224 GLU Chi-restraints excluded: chain M residue 302 THR Chi-restraints excluded: chain N residue 205 SER Chi-restraints excluded: chain N residue 302 THR Chi-restraints excluded: chain O residue 205 SER Chi-restraints excluded: chain O residue 238 SER Chi-restraints excluded: chain O residue 302 THR Chi-restraints excluded: chain P residue 205 SER Chi-restraints excluded: chain P residue 238 SER Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain R residue 302 THR Chi-restraints excluded: chain S residue 205 SER Chi-restraints excluded: chain S residue 224 GLU Chi-restraints excluded: chain S residue 302 THR Chi-restraints excluded: chain T residue 205 SER Chi-restraints excluded: chain T residue 302 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain V residue 205 SER Chi-restraints excluded: chain V residue 224 GLU Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain W residue 205 SER Chi-restraints excluded: chain W residue 302 THR Chi-restraints excluded: chain X residue 205 SER Chi-restraints excluded: chain X residue 238 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain Y residue 302 THR Chi-restraints excluded: chain Z residue 205 SER Chi-restraints excluded: chain Z residue 224 GLU Chi-restraints excluded: chain Z residue 302 THR Chi-restraints excluded: chain 0 residue 205 SER Chi-restraints excluded: chain 0 residue 302 THR Chi-restraints excluded: chain 1 residue 205 SER Chi-restraints excluded: chain 1 residue 238 SER Chi-restraints excluded: chain 1 residue 302 THR Chi-restraints excluded: chain 2 residue 302 THR Chi-restraints excluded: chain 3 residue 302 THR Chi-restraints excluded: chain 4 residue 205 SER Chi-restraints excluded: chain 4 residue 238 SER Chi-restraints excluded: chain 4 residue 302 THR Chi-restraints excluded: chain 5 residue 302 THR Chi-restraints excluded: chain 6 residue 302 THR Chi-restraints excluded: chain 7 residue 205 SER Chi-restraints excluded: chain 7 residue 224 GLU Chi-restraints excluded: chain 7 residue 302 THR Chi-restraints excluded: chain 8 residue 205 SER Chi-restraints excluded: chain 8 residue 302 THR Chi-restraints excluded: chain 9 residue 302 THR Chi-restraints excluded: chain a residue 302 THR Chi-restraints excluded: chain b residue 205 SER Chi-restraints excluded: chain b residue 224 GLU Chi-restraints excluded: chain b residue 302 THR Chi-restraints excluded: chain c residue 205 SER Chi-restraints excluded: chain c residue 302 THR Chi-restraints excluded: chain d residue 205 SER Chi-restraints excluded: chain d residue 238 SER Chi-restraints excluded: chain d residue 302 THR Chi-restraints excluded: chain e residue 205 SER Chi-restraints excluded: chain e residue 238 SER Chi-restraints excluded: chain e residue 302 THR Chi-restraints excluded: chain f residue 302 THR Chi-restraints excluded: chain g residue 302 THR Chi-restraints excluded: chain h residue 205 SER Chi-restraints excluded: chain h residue 224 GLU Chi-restraints excluded: chain h residue 302 THR Chi-restraints excluded: chain i residue 205 SER Chi-restraints excluded: chain i residue 302 THR Chi-restraints excluded: chain j residue 302 THR Chi-restraints excluded: chain k residue 302 THR Chi-restraints excluded: chain l residue 205 SER Chi-restraints excluded: chain l residue 224 GLU Chi-restraints excluded: chain l residue 302 THR Chi-restraints excluded: chain m residue 205 SER Chi-restraints excluded: chain m residue 302 THR Chi-restraints excluded: chain n residue 205 SER Chi-restraints excluded: chain n residue 238 SER Chi-restraints excluded: chain n residue 302 THR Chi-restraints excluded: chain o residue 302 THR Chi-restraints excluded: chain p residue 205 SER Chi-restraints excluded: chain p residue 224 GLU Chi-restraints excluded: chain p residue 302 THR Chi-restraints excluded: chain q residue 205 SER Chi-restraints excluded: chain q residue 302 THR Chi-restraints excluded: chain r residue 205 SER Chi-restraints excluded: chain r residue 238 SER Chi-restraints excluded: chain r residue 302 THR Chi-restraints excluded: chain s residue 302 THR Chi-restraints excluded: chain t residue 205 SER Chi-restraints excluded: chain t residue 224 GLU Chi-restraints excluded: chain t residue 302 THR Chi-restraints excluded: chain u residue 205 SER Chi-restraints excluded: chain u residue 302 THR Chi-restraints excluded: chain v residue 205 SER Chi-restraints excluded: chain v residue 238 SER Chi-restraints excluded: chain v residue 302 THR Chi-restraints excluded: chain w residue 302 THR Chi-restraints excluded: chain x residue 302 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 817 optimal weight: 0.2980 chunk 1058 optimal weight: 2.9990 chunk 1419 optimal weight: 4.9990 chunk 408 optimal weight: 3.9990 chunk 1228 optimal weight: 3.9990 chunk 196 optimal weight: 2.9990 chunk 370 optimal weight: 1.9990 chunk 1334 optimal weight: 0.9990 chunk 558 optimal weight: 0.9990 chunk 1370 optimal weight: 9.9990 chunk 169 optimal weight: 8.9990 overall best weight: 1.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 294 ASN A 299 GLN B 225 ASN C 299 GLN D 54 GLN D 299 GLN E 54 GLN F 54 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 294 ASN G 299 GLN H 225 ASN J 54 GLN J 299 GLN K 54 GLN K 299 GLN L 54 GLN ** M 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 299 GLN N 54 GLN N 225 ASN O 299 GLN P 299 GLN Q 54 GLN Q 299 GLN R 54 GLN ** S 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 294 ASN S 299 GLN T 225 ASN U 54 GLN ** V 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 299 GLN W 54 GLN W 225 ASN Y 54 GLN Y 299 GLN ** Z 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 299 GLN 0 54 GLN 0 225 ASN 1 299 GLN 2 54 GLN 2 299 GLN 3 54 GLN 4 299 GLN 5 54 GLN 5 299 GLN 6 54 GLN ** 7 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 294 ASN 7 299 GLN 8 54 GLN 8 225 ASN 9 54 GLN 9 299 GLN a 54 GLN ** b 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 294 ASN b 299 GLN c 54 GLN c 225 ASN d 299 GLN e 299 GLN f 54 GLN f 299 GLN g 54 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 294 ASN h 299 GLN i 54 GLN i 225 ASN j 54 GLN j 299 GLN k 54 GLN ** l 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 299 GLN m 54 GLN m 225 ASN n 299 GLN o 54 GLN ** p 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 299 GLN q 54 GLN q 225 ASN r 299 GLN s 54 GLN s 299 GLN ** t 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 294 ASN t 299 GLN u 225 ASN v 299 GLN w 54 GLN w 299 GLN x 54 GLN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.128597 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3273 r_free = 0.3273 target = 0.118363 restraints weight = 127068.216| |-----------------------------------------------------------------------------| r_work (start): 0.3282 rms_B_bonded: 0.79 r_work: 0.3199 rms_B_bonded: 1.12 restraints_weight: 0.5000 r_work: 0.3104 rms_B_bonded: 2.00 restraints_weight: 0.2500 r_work (final): 0.3104 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.2482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 136260 Z= 0.181 Angle : 0.573 5.946 185700 Z= 0.306 Chirality : 0.045 0.163 21480 Planarity : 0.004 0.040 24000 Dihedral : 5.259 22.857 18720 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 4.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 0.52 % Allowed : 11.82 % Favored : 87.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % 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: 0.05 (0.06), residues: 16560 helix: 0.87 (0.07), residues: 4620 sheet: 0.46 (0.07), residues: 3780 loop : -0.62 (0.07), residues: 8160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRP 8 42 HIS 0.002 0.001 HIS S 99 PHE 0.014 0.001 PHE S 176 TYR 0.008 0.001 TYR N 50 ARG 0.002 0.000 ARG F 267 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 87564.28 seconds wall clock time: 1493 minutes 47.55 seconds (89627.55 seconds total)