Starting phenix.real_space_refine on Thu Mar 14 17:47:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7phm_13420/03_2024/7phm_13420.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7phm_13420/03_2024/7phm_13420.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/7phm_13420/03_2024/7phm_13420.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7phm_13420/03_2024/7phm_13420.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7phm_13420/03_2024/7phm_13420.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7phm_13420/03_2024/7phm_13420.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= 0.007 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 60 5.16 5 C 76380 2.51 5 N 21180 2.21 5 O 23940 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "Z ARG 70": "NH1" <-> "NH2" Residue "Z ARG 77": "NH1" <-> "NH2" Residue "Z TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 70": "NH1" <-> "NH2" Residue "A ARG 77": "NH1" <-> "NH2" Residue "A TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 70": "NH1" <-> "NH2" Residue "B ARG 77": "NH1" <-> "NH2" Residue "B TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 70": "NH1" <-> "NH2" Residue "C ARG 77": "NH1" <-> "NH2" Residue "C TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 70": "NH1" <-> "NH2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 70": "NH1" <-> "NH2" Residue "E ARG 77": "NH1" <-> "NH2" Residue "E TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 77": "NH1" <-> "NH2" Residue "F TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 70": "NH1" <-> "NH2" Residue "G ARG 77": "NH1" <-> "NH2" Residue "G TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 70": "NH1" <-> "NH2" Residue "H ARG 77": "NH1" <-> "NH2" Residue "H TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 70": "NH1" <-> "NH2" Residue "I ARG 77": "NH1" <-> "NH2" Residue "I TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 70": "NH1" <-> "NH2" Residue "J ARG 77": "NH1" <-> "NH2" Residue "J TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 70": "NH1" <-> "NH2" Residue "K ARG 77": "NH1" <-> "NH2" Residue "K TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 70": "NH1" <-> "NH2" Residue "L ARG 77": "NH1" <-> "NH2" Residue "L TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 70": "NH1" <-> "NH2" Residue "M ARG 77": "NH1" <-> "NH2" Residue "M TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 70": "NH1" <-> "NH2" Residue "N ARG 77": "NH1" <-> "NH2" Residue "N TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 70": "NH1" <-> "NH2" Residue "O ARG 77": "NH1" <-> "NH2" Residue "O TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 70": "NH1" <-> "NH2" Residue "P ARG 77": "NH1" <-> "NH2" Residue "P TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 70": "NH1" <-> "NH2" Residue "Q ARG 77": "NH1" <-> "NH2" Residue "Q TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 70": "NH1" <-> "NH2" Residue "R ARG 77": "NH1" <-> "NH2" Residue "R TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 70": "NH1" <-> "NH2" Residue "S ARG 77": "NH1" <-> "NH2" Residue "S TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 70": "NH1" <-> "NH2" Residue "T ARG 77": "NH1" <-> "NH2" Residue "T TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 70": "NH1" <-> "NH2" Residue "U ARG 77": "NH1" <-> "NH2" Residue "U TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 77": "NH1" <-> "NH2" Residue "V TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 70": "NH1" <-> "NH2" Residue "W ARG 77": "NH1" <-> "NH2" Residue "W TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 70": "NH1" <-> "NH2" Residue "X ARG 77": "NH1" <-> "NH2" Residue "X TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 70": "NH1" <-> "NH2" Residue "Y ARG 77": "NH1" <-> "NH2" Residue "Y TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 70": "NH1" <-> "NH2" Residue "a ARG 77": "NH1" <-> "NH2" Residue "a TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "b ARG 77": "NH1" <-> "NH2" Residue "b TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 70": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 77": "NH1" <-> "NH2" Residue "d TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "e TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 70": "NH1" <-> "NH2" Residue "f ARG 77": "NH1" <-> "NH2" Residue "f TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 70": "NH1" <-> "NH2" Residue "g ARG 77": "NH1" <-> "NH2" Residue "g TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 70": "NH1" <-> "NH2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 70": "NH1" <-> "NH2" Residue "i ARG 77": "NH1" <-> "NH2" Residue "i TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 70": "NH1" <-> "NH2" Residue "j ARG 77": "NH1" <-> "NH2" Residue "j TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 70": "NH1" <-> "NH2" Residue "k ARG 77": "NH1" <-> "NH2" Residue "k TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 70": "NH1" <-> "NH2" Residue "l ARG 77": "NH1" <-> "NH2" Residue "l TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 70": "NH1" <-> "NH2" Residue "m ARG 77": "NH1" <-> "NH2" Residue "m TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 70": "NH1" <-> "NH2" Residue "n ARG 77": "NH1" <-> "NH2" Residue "n TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 70": "NH1" <-> "NH2" Residue "o ARG 77": "NH1" <-> "NH2" Residue "o TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 70": "NH1" <-> "NH2" Residue "p ARG 77": "NH1" <-> "NH2" Residue "p TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 70": "NH1" <-> "NH2" Residue "q ARG 77": "NH1" <-> "NH2" Residue "q TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 70": "NH1" <-> "NH2" Residue "r ARG 77": "NH1" <-> "NH2" Residue "r TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 70": "NH1" <-> "NH2" Residue "s ARG 77": "NH1" <-> "NH2" Residue "s TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 70": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 70": "NH1" <-> "NH2" Residue "u ARG 77": "NH1" <-> "NH2" Residue "u TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 70": "NH1" <-> "NH2" Residue "v ARG 77": "NH1" <-> "NH2" Residue "v TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 70": "NH1" <-> "NH2" Residue "w ARG 77": "NH1" <-> "NH2" Residue "w TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 70": "NH1" <-> "NH2" Residue "x ARG 77": "NH1" <-> "NH2" Residue "x TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 70": "NH1" <-> "NH2" Residue "y ARG 77": "NH1" <-> "NH2" Residue "y TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 70": "NH1" <-> "NH2" Residue "z ARG 77": "NH1" <-> "NH2" Residue "z TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 70": "NH1" <-> "NH2" Residue "0 ARG 77": "NH1" <-> "NH2" Residue "0 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 70": "NH1" <-> "NH2" Residue "1 ARG 77": "NH1" <-> "NH2" Residue "1 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 70": "NH1" <-> "NH2" Residue "2 ARG 77": "NH1" <-> "NH2" Residue "2 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 70": "NH1" <-> "NH2" Residue "3 ARG 77": "NH1" <-> "NH2" Residue "3 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 70": "NH1" <-> "NH2" Residue "4 ARG 77": "NH1" <-> "NH2" Residue "4 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 70": "NH1" <-> "NH2" Residue "5 ARG 77": "NH1" <-> "NH2" Residue "5 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 70": "NH1" <-> "NH2" Residue "6 ARG 77": "NH1" <-> "NH2" Residue "6 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 70": "NH1" <-> "NH2" Residue "7 ARG 77": "NH1" <-> "NH2" Residue "7 TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.31s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121560 Number of models: 1 Model: "" Number of chains: 60 Chain: "Z" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "A" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "B" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "C" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "D" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "E" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "F" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "G" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "H" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "I" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "J" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "K" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "L" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "M" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "N" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "O" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "P" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "Q" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "R" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "S" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "T" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "U" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "V" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "W" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "X" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "Y" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "a" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "b" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "c" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "d" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "e" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "f" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "g" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "h" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "i" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "j" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "k" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "l" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "m" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "n" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "o" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "p" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "q" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "r" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "s" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "t" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "u" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "v" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "w" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "x" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "y" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "z" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "0" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "1" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "2" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "3" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "4" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "5" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "6" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Chain: "7" Number of atoms: 2026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2026 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 14, 'TRANS': 249} Time building chain proxies: 45.48, per 1000 atoms: 0.37 Number of scatterers: 121560 At special positions: 0 Unit cell: (244.86, 244.86, 244.86, 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 60 16.00 O 23940 8.00 N 21180 7.00 C 76380 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: 33.59 Conformation dependent library (CDL) restraints added in 16.9 seconds 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29640 Finding SS restraints... Secondary structure from input PDB file: 660 helices and 180 sheets defined 40.5% alpha, 26.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.89 Creating SS restraints... Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 86 through 91 Processing helix chain 'Z' and resid 101 through 122 Processing helix chain 'Z' and resid 123 through 127 Processing helix chain 'Z' and resid 130 through 135 Processing helix chain 'Z' and resid 145 through 147 No H-bonds generated for 'chain 'Z' and resid 145 through 147' Processing helix chain 'Z' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL Z 152 " --> pdb=" O GLU Z 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 184 Processing helix chain 'Z' and resid 191 through 197 Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 86 through 91 Processing helix chain 'A' and resid 101 through 122 Processing helix chain 'A' and resid 123 through 127 Processing helix chain 'A' and resid 130 through 135 Processing helix chain 'A' and resid 145 through 147 No H-bonds generated for 'chain 'A' and resid 145 through 147' Processing helix chain 'A' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL A 152 " --> pdb=" O GLU A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 184 Processing helix chain 'A' and resid 191 through 197 Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 86 through 91 Processing helix chain 'B' and resid 101 through 122 Processing helix chain 'B' and resid 123 through 127 Processing helix chain 'B' and resid 130 through 135 Processing helix chain 'B' and resid 145 through 147 No H-bonds generated for 'chain 'B' and resid 145 through 147' Processing helix chain 'B' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL B 152 " --> pdb=" O GLU B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 184 Processing helix chain 'B' and resid 191 through 197 Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 86 through 91 Processing helix chain 'C' and resid 101 through 122 Processing helix chain 'C' and resid 123 through 127 Processing helix chain 'C' and resid 130 through 135 Processing helix chain 'C' and resid 145 through 147 No H-bonds generated for 'chain 'C' and resid 145 through 147' Processing helix chain 'C' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL C 152 " --> pdb=" O GLU C 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 184 Processing helix chain 'C' and resid 191 through 197 Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 86 through 91 Processing helix chain 'D' and resid 101 through 122 Processing helix chain 'D' and resid 123 through 127 Processing helix chain 'D' and resid 130 through 135 Processing helix chain 'D' and resid 145 through 147 No H-bonds generated for 'chain 'D' and resid 145 through 147' Processing helix chain 'D' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL D 152 " --> pdb=" O GLU D 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 184 Processing helix chain 'D' and resid 191 through 197 Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 86 through 91 Processing helix chain 'E' and resid 101 through 122 Processing helix chain 'E' and resid 123 through 127 Processing helix chain 'E' and resid 130 through 135 Processing helix chain 'E' and resid 145 through 147 No H-bonds generated for 'chain 'E' and resid 145 through 147' Processing helix chain 'E' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL E 152 " --> pdb=" O GLU E 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 184 Processing helix chain 'E' and resid 191 through 197 Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 86 through 91 Processing helix chain 'F' and resid 101 through 122 Processing helix chain 'F' and resid 123 through 127 Processing helix chain 'F' and resid 130 through 135 Processing helix chain 'F' and resid 145 through 147 No H-bonds generated for 'chain 'F' and resid 145 through 147' Processing helix chain 'F' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL F 152 " --> pdb=" O GLU F 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 174 through 184 Processing helix chain 'F' and resid 191 through 197 Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 86 through 91 Processing helix chain 'G' and resid 101 through 122 Processing helix chain 'G' and resid 123 through 127 Processing helix chain 'G' and resid 130 through 135 Processing helix chain 'G' and resid 145 through 147 No H-bonds generated for 'chain 'G' and resid 145 through 147' Processing helix chain 'G' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL G 152 " --> pdb=" O GLU G 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 184 Processing helix chain 'G' and resid 191 through 197 Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 86 through 91 Processing helix chain 'H' and resid 101 through 122 Processing helix chain 'H' and resid 123 through 127 Processing helix chain 'H' and resid 130 through 135 Processing helix chain 'H' and resid 145 through 147 No H-bonds generated for 'chain 'H' and resid 145 through 147' Processing helix chain 'H' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL H 152 " --> pdb=" O GLU H 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 184 Processing helix chain 'H' and resid 191 through 197 Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 86 through 91 Processing helix chain 'I' and resid 101 through 122 Processing helix chain 'I' and resid 123 through 127 Processing helix chain 'I' and resid 130 through 135 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL I 152 " --> pdb=" O GLU I 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 184 Processing helix chain 'I' and resid 191 through 197 Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 86 through 91 Processing helix chain 'J' and resid 101 through 122 Processing helix chain 'J' and resid 123 through 127 Processing helix chain 'J' and resid 130 through 135 Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL J 152 " --> pdb=" O GLU J 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 174 through 184 Processing helix chain 'J' and resid 191 through 197 Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 86 through 91 Processing helix chain 'K' and resid 101 through 122 Processing helix chain 'K' and resid 123 through 127 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL K 152 " --> pdb=" O GLU K 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 184 Processing helix chain 'K' and resid 191 through 197 Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 86 through 91 Processing helix chain 'L' and resid 101 through 122 Processing helix chain 'L' and resid 123 through 127 Processing helix chain 'L' and resid 130 through 135 Processing helix chain 'L' and resid 145 through 147 No H-bonds generated for 'chain 'L' and resid 145 through 147' Processing helix chain 'L' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL L 152 " --> pdb=" O GLU L 148 " (cutoff:3.500A) Processing helix chain 'L' and resid 174 through 184 Processing helix chain 'L' and resid 191 through 197 Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 86 through 91 Processing helix chain 'M' and resid 101 through 122 Processing helix chain 'M' and resid 123 through 127 Processing helix chain 'M' and resid 130 through 135 Processing helix chain 'M' and resid 145 through 147 No H-bonds generated for 'chain 'M' and resid 145 through 147' Processing helix chain 'M' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL M 152 " --> pdb=" O GLU M 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 174 through 184 Processing helix chain 'M' and resid 191 through 197 Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 86 through 91 Processing helix chain 'N' and resid 101 through 122 Processing helix chain 'N' and resid 123 through 127 Processing helix chain 'N' and resid 130 through 135 Processing helix chain 'N' and resid 145 through 147 No H-bonds generated for 'chain 'N' and resid 145 through 147' Processing helix chain 'N' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL N 152 " --> pdb=" O GLU N 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 174 through 184 Processing helix chain 'N' and resid 191 through 197 Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 86 through 91 Processing helix chain 'O' and resid 101 through 122 Processing helix chain 'O' and resid 123 through 127 Processing helix chain 'O' and resid 130 through 135 Processing helix chain 'O' and resid 145 through 147 No H-bonds generated for 'chain 'O' and resid 145 through 147' Processing helix chain 'O' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL O 152 " --> pdb=" O GLU O 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 184 Processing helix chain 'O' and resid 191 through 197 Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 86 through 91 Processing helix chain 'P' and resid 101 through 122 Processing helix chain 'P' and resid 123 through 127 Processing helix chain 'P' and resid 130 through 135 Processing helix chain 'P' and resid 145 through 147 No H-bonds generated for 'chain 'P' and resid 145 through 147' Processing helix chain 'P' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL P 152 " --> pdb=" O GLU P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 184 Processing helix chain 'P' and resid 191 through 197 Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 86 through 91 Processing helix chain 'Q' and resid 101 through 122 Processing helix chain 'Q' and resid 123 through 127 Processing helix chain 'Q' and resid 130 through 135 Processing helix chain 'Q' and resid 145 through 147 No H-bonds generated for 'chain 'Q' and resid 145 through 147' Processing helix chain 'Q' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL Q 152 " --> pdb=" O GLU Q 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 184 Processing helix chain 'Q' and resid 191 through 197 Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 86 through 91 Processing helix chain 'R' and resid 101 through 122 Processing helix chain 'R' and resid 123 through 127 Processing helix chain 'R' and resid 130 through 135 Processing helix chain 'R' and resid 145 through 147 No H-bonds generated for 'chain 'R' and resid 145 through 147' Processing helix chain 'R' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL R 152 " --> pdb=" O GLU R 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 184 Processing helix chain 'R' and resid 191 through 197 Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 86 through 91 Processing helix chain 'S' and resid 101 through 122 Processing helix chain 'S' and resid 123 through 127 Processing helix chain 'S' and resid 130 through 135 Processing helix chain 'S' and resid 145 through 147 No H-bonds generated for 'chain 'S' and resid 145 through 147' Processing helix chain 'S' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL S 152 " --> pdb=" O GLU S 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 184 Processing helix chain 'S' and resid 191 through 197 Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 86 through 91 Processing helix chain 'T' and resid 101 through 122 Processing helix chain 'T' and resid 123 through 127 Processing helix chain 'T' and resid 130 through 135 Processing helix chain 'T' and resid 145 through 147 No H-bonds generated for 'chain 'T' and resid 145 through 147' Processing helix chain 'T' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL T 152 " --> pdb=" O GLU T 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 184 Processing helix chain 'T' and resid 191 through 197 Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 86 through 91 Processing helix chain 'U' and resid 101 through 122 Processing helix chain 'U' and resid 123 through 127 Processing helix chain 'U' and resid 130 through 135 Processing helix chain 'U' and resid 145 through 147 No H-bonds generated for 'chain 'U' and resid 145 through 147' Processing helix chain 'U' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL U 152 " --> pdb=" O GLU U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 184 Processing helix chain 'U' and resid 191 through 197 Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 86 through 91 Processing helix chain 'V' and resid 101 through 122 Processing helix chain 'V' and resid 123 through 127 Processing helix chain 'V' and resid 130 through 135 Processing helix chain 'V' and resid 145 through 147 No H-bonds generated for 'chain 'V' and resid 145 through 147' Processing helix chain 'V' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL V 152 " --> pdb=" O GLU V 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 174 through 184 Processing helix chain 'V' and resid 191 through 197 Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 86 through 91 Processing helix chain 'W' and resid 101 through 122 Processing helix chain 'W' and resid 123 through 127 Processing helix chain 'W' and resid 130 through 135 Processing helix chain 'W' and resid 145 through 147 No H-bonds generated for 'chain 'W' and resid 145 through 147' Processing helix chain 'W' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL W 152 " --> pdb=" O GLU W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 184 Processing helix chain 'W' and resid 191 through 197 Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 86 through 91 Processing helix chain 'X' and resid 101 through 122 Processing helix chain 'X' and resid 123 through 127 Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'X' and resid 145 through 147 No H-bonds generated for 'chain 'X' and resid 145 through 147' Processing helix chain 'X' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL X 152 " --> pdb=" O GLU X 148 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 184 Processing helix chain 'X' and resid 191 through 197 Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 86 through 91 Processing helix chain 'Y' and resid 101 through 122 Processing helix chain 'Y' and resid 123 through 127 Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Y' and resid 145 through 147 No H-bonds generated for 'chain 'Y' and resid 145 through 147' Processing helix chain 'Y' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL Y 152 " --> pdb=" O GLU Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 184 Processing helix chain 'Y' and resid 191 through 197 Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 Processing helix chain 'a' and resid 86 through 91 Processing helix chain 'a' and resid 101 through 122 Processing helix chain 'a' and resid 123 through 127 Processing helix chain 'a' and resid 130 through 135 Processing helix chain 'a' and resid 145 through 147 No H-bonds generated for 'chain 'a' and resid 145 through 147' Processing helix chain 'a' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL a 152 " --> pdb=" O GLU a 148 " (cutoff:3.500A) Processing helix chain 'a' and resid 174 through 184 Processing helix chain 'a' and resid 191 through 197 Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 Processing helix chain 'b' and resid 86 through 91 Processing helix chain 'b' and resid 101 through 122 Processing helix chain 'b' and resid 123 through 127 Processing helix chain 'b' and resid 130 through 135 Processing helix chain 'b' and resid 145 through 147 No H-bonds generated for 'chain 'b' and resid 145 through 147' Processing helix chain 'b' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL b 152 " --> pdb=" O GLU b 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 174 through 184 Processing helix chain 'b' and resid 191 through 197 Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 Processing helix chain 'c' and resid 86 through 91 Processing helix chain 'c' and resid 101 through 122 Processing helix chain 'c' and resid 123 through 127 Processing helix chain 'c' and resid 130 through 135 Processing helix chain 'c' and resid 145 through 147 No H-bonds generated for 'chain 'c' and resid 145 through 147' Processing helix chain 'c' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL c 152 " --> pdb=" O GLU c 148 " (cutoff:3.500A) Processing helix chain 'c' and resid 174 through 184 Processing helix chain 'c' and resid 191 through 197 Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 86 through 91 Processing helix chain 'd' and resid 101 through 122 Processing helix chain 'd' and resid 123 through 127 Processing helix chain 'd' and resid 130 through 135 Processing helix chain 'd' and resid 145 through 147 No H-bonds generated for 'chain 'd' and resid 145 through 147' Processing helix chain 'd' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL d 152 " --> pdb=" O GLU d 148 " (cutoff:3.500A) Processing helix chain 'd' and resid 174 through 184 Processing helix chain 'd' and resid 191 through 197 Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 Processing helix chain 'e' and resid 86 through 91 Processing helix chain 'e' and resid 101 through 122 Processing helix chain 'e' and resid 123 through 127 Processing helix chain 'e' and resid 130 through 135 Processing helix chain 'e' and resid 145 through 147 No H-bonds generated for 'chain 'e' and resid 145 through 147' Processing helix chain 'e' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL e 152 " --> pdb=" O GLU e 148 " (cutoff:3.500A) Processing helix chain 'e' and resid 174 through 184 Processing helix chain 'e' and resid 191 through 197 Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 Processing helix chain 'f' and resid 86 through 91 Processing helix chain 'f' and resid 101 through 122 Processing helix chain 'f' and resid 123 through 127 Processing helix chain 'f' and resid 130 through 135 Processing helix chain 'f' and resid 145 through 147 No H-bonds generated for 'chain 'f' and resid 145 through 147' Processing helix chain 'f' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL f 152 " --> pdb=" O GLU f 148 " (cutoff:3.500A) Processing helix chain 'f' and resid 174 through 184 Processing helix chain 'f' and resid 191 through 197 Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 Processing helix chain 'g' and resid 86 through 91 Processing helix chain 'g' and resid 101 through 122 Processing helix chain 'g' and resid 123 through 127 Processing helix chain 'g' and resid 130 through 135 Processing helix chain 'g' and resid 145 through 147 No H-bonds generated for 'chain 'g' and resid 145 through 147' Processing helix chain 'g' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL g 152 " --> pdb=" O GLU g 148 " (cutoff:3.500A) Processing helix chain 'g' and resid 174 through 184 Processing helix chain 'g' and resid 191 through 197 Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 Processing helix chain 'h' and resid 86 through 91 Processing helix chain 'h' and resid 101 through 122 Processing helix chain 'h' and resid 123 through 127 Processing helix chain 'h' and resid 130 through 135 Processing helix chain 'h' and resid 145 through 147 No H-bonds generated for 'chain 'h' and resid 145 through 147' Processing helix chain 'h' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL h 152 " --> pdb=" O GLU h 148 " (cutoff:3.500A) Processing helix chain 'h' and resid 174 through 184 Processing helix chain 'h' and resid 191 through 197 Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 Processing helix chain 'i' and resid 86 through 91 Processing helix chain 'i' and resid 101 through 122 Processing helix chain 'i' and resid 123 through 127 Processing helix chain 'i' and resid 130 through 135 Processing helix chain 'i' and resid 145 through 147 No H-bonds generated for 'chain 'i' and resid 145 through 147' Processing helix chain 'i' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL i 152 " --> pdb=" O GLU i 148 " (cutoff:3.500A) Processing helix chain 'i' and resid 174 through 184 Processing helix chain 'i' and resid 191 through 197 Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 Processing helix chain 'j' and resid 86 through 91 Processing helix chain 'j' and resid 101 through 122 Processing helix chain 'j' and resid 123 through 127 Processing helix chain 'j' and resid 130 through 135 Processing helix chain 'j' and resid 145 through 147 No H-bonds generated for 'chain 'j' and resid 145 through 147' Processing helix chain 'j' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL j 152 " --> pdb=" O GLU j 148 " (cutoff:3.500A) Processing helix chain 'j' and resid 174 through 184 Processing helix chain 'j' and resid 191 through 197 Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 Processing helix chain 'k' and resid 86 through 91 Processing helix chain 'k' and resid 101 through 122 Processing helix chain 'k' and resid 123 through 127 Processing helix chain 'k' and resid 130 through 135 Processing helix chain 'k' and resid 145 through 147 No H-bonds generated for 'chain 'k' and resid 145 through 147' Processing helix chain 'k' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL k 152 " --> pdb=" O GLU k 148 " (cutoff:3.500A) Processing helix chain 'k' and resid 174 through 184 Processing helix chain 'k' and resid 191 through 197 Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 Processing helix chain 'l' and resid 86 through 91 Processing helix chain 'l' and resid 101 through 122 Processing helix chain 'l' and resid 123 through 127 Processing helix chain 'l' and resid 130 through 135 Processing helix chain 'l' and resid 145 through 147 No H-bonds generated for 'chain 'l' and resid 145 through 147' Processing helix chain 'l' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL l 152 " --> pdb=" O GLU l 148 " (cutoff:3.500A) Processing helix chain 'l' and resid 174 through 184 Processing helix chain 'l' and resid 191 through 197 Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 Processing helix chain 'm' and resid 86 through 91 Processing helix chain 'm' and resid 101 through 122 Processing helix chain 'm' and resid 123 through 127 Processing helix chain 'm' and resid 130 through 135 Processing helix chain 'm' and resid 145 through 147 No H-bonds generated for 'chain 'm' and resid 145 through 147' Processing helix chain 'm' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL m 152 " --> pdb=" O GLU m 148 " (cutoff:3.500A) Processing helix chain 'm' and resid 174 through 184 Processing helix chain 'm' and resid 191 through 197 Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 Processing helix chain 'n' and resid 86 through 91 Processing helix chain 'n' and resid 101 through 122 Processing helix chain 'n' and resid 123 through 127 Processing helix chain 'n' and resid 130 through 135 Processing helix chain 'n' and resid 145 through 147 No H-bonds generated for 'chain 'n' and resid 145 through 147' Processing helix chain 'n' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL n 152 " --> pdb=" O GLU n 148 " (cutoff:3.500A) Processing helix chain 'n' and resid 174 through 184 Processing helix chain 'n' and resid 191 through 197 Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 Processing helix chain 'o' and resid 86 through 91 Processing helix chain 'o' and resid 101 through 122 Processing helix chain 'o' and resid 123 through 127 Processing helix chain 'o' and resid 130 through 135 Processing helix chain 'o' and resid 145 through 147 No H-bonds generated for 'chain 'o' and resid 145 through 147' Processing helix chain 'o' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL o 152 " --> pdb=" O GLU o 148 " (cutoff:3.500A) Processing helix chain 'o' and resid 174 through 184 Processing helix chain 'o' and resid 191 through 197 Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 Processing helix chain 'p' and resid 86 through 91 Processing helix chain 'p' and resid 101 through 122 Processing helix chain 'p' and resid 123 through 127 Processing helix chain 'p' and resid 130 through 135 Processing helix chain 'p' and resid 145 through 147 No H-bonds generated for 'chain 'p' and resid 145 through 147' Processing helix chain 'p' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL p 152 " --> pdb=" O GLU p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 174 through 184 Processing helix chain 'p' and resid 191 through 197 Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 Processing helix chain 'q' and resid 86 through 91 Processing helix chain 'q' and resid 101 through 122 Processing helix chain 'q' and resid 123 through 127 Processing helix chain 'q' and resid 130 through 135 Processing helix chain 'q' and resid 145 through 147 No H-bonds generated for 'chain 'q' and resid 145 through 147' Processing helix chain 'q' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL q 152 " --> pdb=" O GLU q 148 " (cutoff:3.500A) Processing helix chain 'q' and resid 174 through 184 Processing helix chain 'q' and resid 191 through 197 Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 Processing helix chain 'r' and resid 86 through 91 Processing helix chain 'r' and resid 101 through 122 Processing helix chain 'r' and resid 123 through 127 Processing helix chain 'r' and resid 130 through 135 Processing helix chain 'r' and resid 145 through 147 No H-bonds generated for 'chain 'r' and resid 145 through 147' Processing helix chain 'r' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL r 152 " --> pdb=" O GLU r 148 " (cutoff:3.500A) Processing helix chain 'r' and resid 174 through 184 Processing helix chain 'r' and resid 191 through 197 Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 Processing helix chain 's' and resid 86 through 91 Processing helix chain 's' and resid 101 through 122 Processing helix chain 's' and resid 123 through 127 Processing helix chain 's' and resid 130 through 135 Processing helix chain 's' and resid 145 through 147 No H-bonds generated for 'chain 's' and resid 145 through 147' Processing helix chain 's' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL s 152 " --> pdb=" O GLU s 148 " (cutoff:3.500A) Processing helix chain 's' and resid 174 through 184 Processing helix chain 's' and resid 191 through 197 Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 Processing helix chain 't' and resid 86 through 91 Processing helix chain 't' and resid 101 through 122 Processing helix chain 't' and resid 123 through 127 Processing helix chain 't' and resid 130 through 135 Processing helix chain 't' and resid 145 through 147 No H-bonds generated for 'chain 't' and resid 145 through 147' Processing helix chain 't' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL t 152 " --> pdb=" O GLU t 148 " (cutoff:3.500A) Processing helix chain 't' and resid 174 through 184 Processing helix chain 't' and resid 191 through 197 Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 Processing helix chain 'u' and resid 86 through 91 Processing helix chain 'u' and resid 101 through 122 Processing helix chain 'u' and resid 123 through 127 Processing helix chain 'u' and resid 130 through 135 Processing helix chain 'u' and resid 145 through 147 No H-bonds generated for 'chain 'u' and resid 145 through 147' Processing helix chain 'u' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL u 152 " --> pdb=" O GLU u 148 " (cutoff:3.500A) Processing helix chain 'u' and resid 174 through 184 Processing helix chain 'u' and resid 191 through 197 Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 Processing helix chain 'v' and resid 86 through 91 Processing helix chain 'v' and resid 101 through 122 Processing helix chain 'v' and resid 123 through 127 Processing helix chain 'v' and resid 130 through 135 Processing helix chain 'v' and resid 145 through 147 No H-bonds generated for 'chain 'v' and resid 145 through 147' Processing helix chain 'v' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL v 152 " --> pdb=" O GLU v 148 " (cutoff:3.500A) Processing helix chain 'v' and resid 174 through 184 Processing helix chain 'v' and resid 191 through 197 Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 Processing helix chain 'w' and resid 86 through 91 Processing helix chain 'w' and resid 101 through 122 Processing helix chain 'w' and resid 123 through 127 Processing helix chain 'w' and resid 130 through 135 Processing helix chain 'w' and resid 145 through 147 No H-bonds generated for 'chain 'w' and resid 145 through 147' Processing helix chain 'w' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL w 152 " --> pdb=" O GLU w 148 " (cutoff:3.500A) Processing helix chain 'w' and resid 174 through 184 Processing helix chain 'w' and resid 191 through 197 Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 Processing helix chain 'x' and resid 86 through 91 Processing helix chain 'x' and resid 101 through 122 Processing helix chain 'x' and resid 123 through 127 Processing helix chain 'x' and resid 130 through 135 Processing helix chain 'x' and resid 145 through 147 No H-bonds generated for 'chain 'x' and resid 145 through 147' Processing helix chain 'x' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL x 152 " --> pdb=" O GLU x 148 " (cutoff:3.500A) Processing helix chain 'x' and resid 174 through 184 Processing helix chain 'x' and resid 191 through 197 Processing helix chain 'y' and resid 5 through 9 Processing helix chain 'y' and resid 12 through 31 Processing helix chain 'y' and resid 32 through 36 Processing helix chain 'y' and resid 86 through 91 Processing helix chain 'y' and resid 101 through 122 Processing helix chain 'y' and resid 123 through 127 Processing helix chain 'y' and resid 130 through 135 Processing helix chain 'y' and resid 145 through 147 No H-bonds generated for 'chain 'y' and resid 145 through 147' Processing helix chain 'y' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL y 152 " --> pdb=" O GLU y 148 " (cutoff:3.500A) Processing helix chain 'y' and resid 174 through 184 Processing helix chain 'y' and resid 191 through 197 Processing helix chain 'z' and resid 5 through 9 Processing helix chain 'z' and resid 12 through 31 Processing helix chain 'z' and resid 32 through 36 Processing helix chain 'z' and resid 86 through 91 Processing helix chain 'z' and resid 101 through 122 Processing helix chain 'z' and resid 123 through 127 Processing helix chain 'z' and resid 130 through 135 Processing helix chain 'z' and resid 145 through 147 No H-bonds generated for 'chain 'z' and resid 145 through 147' Processing helix chain 'z' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL z 152 " --> pdb=" O GLU z 148 " (cutoff:3.500A) Processing helix chain 'z' and resid 174 through 184 Processing helix chain 'z' and resid 191 through 197 Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 Processing helix chain '0' and resid 86 through 91 Processing helix chain '0' and resid 101 through 122 Processing helix chain '0' and resid 123 through 127 Processing helix chain '0' and resid 130 through 135 Processing helix chain '0' and resid 145 through 147 No H-bonds generated for 'chain '0' and resid 145 through 147' Processing helix chain '0' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL 0 152 " --> pdb=" O GLU 0 148 " (cutoff:3.500A) Processing helix chain '0' and resid 174 through 184 Processing helix chain '0' and resid 191 through 197 Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 Processing helix chain '1' and resid 86 through 91 Processing helix chain '1' and resid 101 through 122 Processing helix chain '1' and resid 123 through 127 Processing helix chain '1' and resid 130 through 135 Processing helix chain '1' and resid 145 through 147 No H-bonds generated for 'chain '1' and resid 145 through 147' Processing helix chain '1' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL 1 152 " --> pdb=" O GLU 1 148 " (cutoff:3.500A) Processing helix chain '1' and resid 174 through 184 Processing helix chain '1' and resid 191 through 197 Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 Processing helix chain '2' and resid 86 through 91 Processing helix chain '2' and resid 101 through 122 Processing helix chain '2' and resid 123 through 127 Processing helix chain '2' and resid 130 through 135 Processing helix chain '2' and resid 145 through 147 No H-bonds generated for 'chain '2' and resid 145 through 147' Processing helix chain '2' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL 2 152 " --> pdb=" O GLU 2 148 " (cutoff:3.500A) Processing helix chain '2' and resid 174 through 184 Processing helix chain '2' and resid 191 through 197 Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 Processing helix chain '3' and resid 86 through 91 Processing helix chain '3' and resid 101 through 122 Processing helix chain '3' and resid 123 through 127 Processing helix chain '3' and resid 130 through 135 Processing helix chain '3' and resid 145 through 147 No H-bonds generated for 'chain '3' and resid 145 through 147' Processing helix chain '3' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL 3 152 " --> pdb=" O GLU 3 148 " (cutoff:3.500A) Processing helix chain '3' and resid 174 through 184 Processing helix chain '3' and resid 191 through 197 Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 Processing helix chain '4' and resid 86 through 91 Processing helix chain '4' and resid 101 through 122 Processing helix chain '4' and resid 123 through 127 Processing helix chain '4' and resid 130 through 135 Processing helix chain '4' and resid 145 through 147 No H-bonds generated for 'chain '4' and resid 145 through 147' Processing helix chain '4' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL 4 152 " --> pdb=" O GLU 4 148 " (cutoff:3.500A) Processing helix chain '4' and resid 174 through 184 Processing helix chain '4' and resid 191 through 197 Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 Processing helix chain '5' and resid 86 through 91 Processing helix chain '5' and resid 101 through 122 Processing helix chain '5' and resid 123 through 127 Processing helix chain '5' and resid 130 through 135 Processing helix chain '5' and resid 145 through 147 No H-bonds generated for 'chain '5' and resid 145 through 147' Processing helix chain '5' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL 5 152 " --> pdb=" O GLU 5 148 " (cutoff:3.500A) Processing helix chain '5' and resid 174 through 184 Processing helix chain '5' and resid 191 through 197 Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 Processing helix chain '6' and resid 86 through 91 Processing helix chain '6' and resid 101 through 122 Processing helix chain '6' and resid 123 through 127 Processing helix chain '6' and resid 130 through 135 Processing helix chain '6' and resid 145 through 147 No H-bonds generated for 'chain '6' and resid 145 through 147' Processing helix chain '6' and resid 148 through 164 removed outlier: 3.552A pdb=" N VAL 6 152 " --> pdb=" O GLU 6 148 " (cutoff:3.500A) Processing helix chain '6' and resid 174 through 184 Processing helix chain '6' and resid 191 through 197 Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 Processing helix chain '7' and resid 86 through 91 Processing helix chain '7' and resid 101 through 122 Processing helix chain '7' and resid 123 through 127 Processing helix chain '7' and resid 130 through 135 Processing helix chain '7' and resid 145 through 147 No H-bonds generated for 'chain '7' and resid 145 through 147' Processing helix chain '7' and resid 148 through 164 removed outlier: 3.553A pdb=" N VAL 7 152 " --> pdb=" O GLU 7 148 " (cutoff:3.500A) Processing helix chain '7' and resid 174 through 184 Processing helix chain '7' and resid 191 through 197 Processing sheet with id=AA1, first strand: chain 'Z' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP Z 38 " --> pdb=" O LEU Z 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU Z 226 " --> pdb=" O ASP Z 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR Z 249 " --> pdb=" O GLY Z 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP Z 229 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN Z 247 " --> pdb=" O ASP Z 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA Z 231 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR Z 245 " --> pdb=" O ALA Z 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY Z 233 " --> pdb=" O ARG Z 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG Z 243 " --> pdb=" O GLY Z 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA Z 235 " --> pdb=" O THR Z 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR Z 241 " --> pdb=" O ALA Z 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA X 67 " --> pdb=" O ILE X 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE X 56 " --> pdb=" O ALA X 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU X 69 " --> pdb=" O ARG X 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG X 54 " --> pdb=" O LEU X 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA X 71 " --> pdb=" O THR X 52 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'Z' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA Z 71 " --> pdb=" O THR Z 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG Z 54 " --> pdb=" O LEU Z 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU Z 69 " --> pdb=" O ARG Z 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE Z 56 " --> pdb=" O ALA Z 67 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N ALA Z 67 " --> pdb=" O ILE Z 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR X 241 " --> pdb=" O ALA X 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA X 235 " --> pdb=" O THR X 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG X 243 " --> pdb=" O GLY X 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY X 233 " --> pdb=" O ARG X 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR X 245 " --> pdb=" O ALA X 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA X 231 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN X 247 " --> pdb=" O ASP X 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP X 229 " --> pdb=" O GLN X 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR X 249 " --> pdb=" O GLY X 227 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ASP X 38 " --> pdb=" O LEU X 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU X 226 " --> pdb=" O ASP X 38 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'Z' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE Z 204 " --> pdb=" O TYR Z 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL Z 171 " --> pdb=" O ILE Z 204 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'Z' and resid 185 through 186 Processing sheet with id=AA5, first strand: chain 'A' and resid 38 through 39 removed outlier: 6.355A pdb=" N ASP A 38 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU A 226 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR A 249 " --> pdb=" O GLY A 227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP A 229 " --> pdb=" O GLN A 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN A 247 " --> pdb=" O ASP A 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA A 231 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR A 245 " --> pdb=" O ALA A 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY A 233 " --> pdb=" O ARG A 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG A 243 " --> pdb=" O GLY A 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA A 235 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR A 241 " --> pdb=" O ALA A 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA d 67 " --> pdb=" O ILE d 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE d 56 " --> pdb=" O ALA d 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU d 69 " --> pdb=" O ARG d 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG d 54 " --> pdb=" O LEU d 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA d 71 " --> pdb=" O THR d 52 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 49 through 57 removed outlier: 7.150A pdb=" N ALA A 71 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG A 54 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU A 69 " --> pdb=" O ARG A 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE A 56 " --> pdb=" O ALA A 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA A 67 " --> pdb=" O ILE A 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR d 241 " --> pdb=" O ALA d 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA d 235 " --> pdb=" O THR d 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG d 243 " --> pdb=" O GLY d 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY d 233 " --> pdb=" O ARG d 243 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N TYR d 245 " --> pdb=" O ALA d 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA d 231 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN d 247 " --> pdb=" O ASP d 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP d 229 " --> pdb=" O GLN d 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR d 249 " --> pdb=" O GLY d 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP d 38 " --> pdb=" O LEU d 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU d 226 " --> pdb=" O ASP d 38 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE A 204 " --> pdb=" O TYR A 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL A 171 " --> pdb=" O ILE A 204 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 185 through 186 Processing sheet with id=AA9, first strand: chain 'B' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP B 38 " --> pdb=" O LEU B 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU B 226 " --> pdb=" O ASP B 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR B 249 " --> pdb=" O GLY B 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP B 229 " --> pdb=" O GLN B 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN B 247 " --> pdb=" O ASP B 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA B 231 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR B 245 " --> pdb=" O ALA B 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY B 233 " --> pdb=" O ARG B 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG B 243 " --> pdb=" O GLY B 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA B 235 " --> pdb=" O THR B 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR B 241 " --> pdb=" O ALA B 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA S 67 " --> pdb=" O ILE S 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE S 56 " --> pdb=" O ALA S 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU S 69 " --> pdb=" O ARG S 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG S 54 " --> pdb=" O LEU S 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA S 71 " --> pdb=" O THR S 52 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA B 71 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ARG B 54 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU B 69 " --> pdb=" O ARG B 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE B 56 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA B 67 " --> pdb=" O ILE B 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR S 241 " --> pdb=" O ALA S 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA S 235 " --> pdb=" O THR S 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG S 243 " --> pdb=" O GLY S 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY S 233 " --> pdb=" O ARG S 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR S 245 " --> pdb=" O ALA S 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA S 231 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN S 247 " --> pdb=" O ASP S 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP S 229 " --> pdb=" O GLN S 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR S 249 " --> pdb=" O GLY S 227 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ASP S 38 " --> pdb=" O LEU S 224 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU S 226 " --> pdb=" O ASP S 38 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE B 204 " --> pdb=" O TYR B 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL B 171 " --> pdb=" O ILE B 204 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 185 through 186 Processing sheet with id=AB4, first strand: chain 'C' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP C 38 " --> pdb=" O LEU C 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU C 226 " --> pdb=" O ASP C 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR C 249 " --> pdb=" O GLY C 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP C 229 " --> pdb=" O GLN C 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN C 247 " --> pdb=" O ASP C 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA C 231 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR C 245 " --> pdb=" O ALA C 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY C 233 " --> pdb=" O ARG C 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG C 243 " --> pdb=" O GLY C 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA C 235 " --> pdb=" O THR C 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR C 241 " --> pdb=" O ALA C 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA N 67 " --> pdb=" O ILE N 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE N 56 " --> pdb=" O ALA N 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU N 69 " --> pdb=" O ARG N 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG N 54 " --> pdb=" O LEU N 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA N 71 " --> pdb=" O THR N 52 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA C 71 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG C 54 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU C 69 " --> pdb=" O ARG C 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE C 56 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA C 67 " --> pdb=" O ILE C 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR N 241 " --> pdb=" O ALA N 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA N 235 " --> pdb=" O THR N 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG N 243 " --> pdb=" O GLY N 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY N 233 " --> pdb=" O ARG N 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR N 245 " --> pdb=" O ALA N 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA N 231 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN N 247 " --> pdb=" O ASP N 229 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N ASP N 229 " --> pdb=" O GLN N 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR N 249 " --> pdb=" O GLY N 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP N 38 " --> pdb=" O LEU N 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU N 226 " --> pdb=" O ASP N 38 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE C 204 " --> pdb=" O TYR C 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL C 171 " --> pdb=" O ILE C 204 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 185 through 186 Processing sheet with id=AB8, first strand: chain 'D' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP D 38 " --> pdb=" O LEU D 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU D 226 " --> pdb=" O ASP D 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR D 249 " --> pdb=" O GLY D 227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP D 229 " --> pdb=" O GLN D 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN D 247 " --> pdb=" O ASP D 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA D 231 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR D 245 " --> pdb=" O ALA D 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY D 233 " --> pdb=" O ARG D 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG D 243 " --> pdb=" O GLY D 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA D 235 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR D 241 " --> pdb=" O ALA D 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA i 67 " --> pdb=" O ILE i 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE i 56 " --> pdb=" O ALA i 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU i 69 " --> pdb=" O ARG i 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG i 54 " --> pdb=" O LEU i 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA i 71 " --> pdb=" O THR i 52 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA D 71 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG D 54 " --> pdb=" O LEU D 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU D 69 " --> pdb=" O ARG D 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE D 56 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA D 67 " --> pdb=" O ILE D 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR i 241 " --> pdb=" O ALA i 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA i 235 " --> pdb=" O THR i 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG i 243 " --> pdb=" O GLY i 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY i 233 " --> pdb=" O ARG i 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR i 245 " --> pdb=" O ALA i 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA i 231 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLN i 247 " --> pdb=" O ASP i 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP i 229 " --> pdb=" O GLN i 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR i 249 " --> pdb=" O GLY i 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP i 38 " --> pdb=" O LEU i 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU i 226 " --> pdb=" O ASP i 38 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE D 204 " --> pdb=" O TYR D 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL D 171 " --> pdb=" O ILE D 204 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 185 through 186 Processing sheet with id=AC3, first strand: chain 'E' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP E 38 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU E 226 " --> pdb=" O ASP E 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR E 249 " --> pdb=" O GLY E 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP E 229 " --> pdb=" O GLN E 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN E 247 " --> pdb=" O ASP E 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA E 231 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR E 245 " --> pdb=" O ALA E 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY E 233 " --> pdb=" O ARG E 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG E 243 " --> pdb=" O GLY E 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA E 235 " --> pdb=" O THR E 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR E 241 " --> pdb=" O ALA E 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA l 67 " --> pdb=" O ILE l 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE l 56 " --> pdb=" O ALA l 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU l 69 " --> pdb=" O ARG l 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG l 54 " --> pdb=" O LEU l 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA l 71 " --> pdb=" O THR l 52 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA E 71 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG E 54 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU E 69 " --> pdb=" O ARG E 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE E 56 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA E 67 " --> pdb=" O ILE E 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR l 241 " --> pdb=" O ALA l 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA l 235 " --> pdb=" O THR l 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG l 243 " --> pdb=" O GLY l 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY l 233 " --> pdb=" O ARG l 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR l 245 " --> pdb=" O ALA l 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA l 231 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN l 247 " --> pdb=" O ASP l 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP l 229 " --> pdb=" O GLN l 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR l 249 " --> pdb=" O GLY l 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP l 38 " --> pdb=" O LEU l 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU l 226 " --> pdb=" O ASP l 38 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE E 204 " --> pdb=" O TYR E 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL E 171 " --> pdb=" O ILE E 204 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 185 through 186 Processing sheet with id=AC7, first strand: chain 'F' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP F 38 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU F 226 " --> pdb=" O ASP F 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR F 249 " --> pdb=" O GLY F 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP F 229 " --> pdb=" O GLN F 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN F 247 " --> pdb=" O ASP F 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA F 231 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR F 245 " --> pdb=" O ALA F 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY F 233 " --> pdb=" O ARG F 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG F 243 " --> pdb=" O GLY F 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA F 235 " --> pdb=" O THR F 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR F 241 " --> pdb=" O ALA F 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA q 67 " --> pdb=" O ILE q 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE q 56 " --> pdb=" O ALA q 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU q 69 " --> pdb=" O ARG q 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG q 54 " --> pdb=" O LEU q 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA q 71 " --> pdb=" O THR q 52 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA F 71 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG F 54 " --> pdb=" O LEU F 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU F 69 " --> pdb=" O ARG F 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE F 56 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA F 67 " --> pdb=" O ILE F 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR q 241 " --> pdb=" O ALA q 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA q 235 " --> pdb=" O THR q 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG q 243 " --> pdb=" O GLY q 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY q 233 " --> pdb=" O ARG q 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR q 245 " --> pdb=" O ALA q 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA q 231 " --> pdb=" O TYR q 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN q 247 " --> pdb=" O ASP q 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP q 229 " --> pdb=" O GLN q 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR q 249 " --> pdb=" O GLY q 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP q 38 " --> pdb=" O LEU q 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU q 226 " --> pdb=" O ASP q 38 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE F 204 " --> pdb=" O TYR F 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL F 171 " --> pdb=" O ILE F 204 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 185 through 186 Processing sheet with id=AD2, first strand: chain 'G' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP G 38 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU G 226 " --> pdb=" O ASP G 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR G 249 " --> pdb=" O GLY G 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP G 229 " --> pdb=" O GLN G 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN G 247 " --> pdb=" O ASP G 229 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ALA G 231 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR G 245 " --> pdb=" O ALA G 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY G 233 " --> pdb=" O ARG G 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG G 243 " --> pdb=" O GLY G 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA G 235 " --> pdb=" O THR G 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR G 241 " --> pdb=" O ALA G 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA 0 67 " --> pdb=" O ILE 0 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 0 56 " --> pdb=" O ALA 0 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 0 69 " --> pdb=" O ARG 0 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG 0 54 " --> pdb=" O LEU 0 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA 0 71 " --> pdb=" O THR 0 52 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'G' and resid 49 through 57 removed outlier: 7.150A pdb=" N ALA G 71 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG G 54 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU G 69 " --> pdb=" O ARG G 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE G 56 " --> pdb=" O ALA G 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA G 67 " --> pdb=" O ILE G 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 0 241 " --> pdb=" O ALA 0 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA 0 235 " --> pdb=" O THR 0 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 0 243 " --> pdb=" O GLY 0 233 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N GLY 0 233 " --> pdb=" O ARG 0 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 0 245 " --> pdb=" O ALA 0 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA 0 231 " --> pdb=" O TYR 0 245 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLN 0 247 " --> pdb=" O ASP 0 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 0 229 " --> pdb=" O GLN 0 247 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N THR 0 249 " --> pdb=" O GLY 0 227 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ASP 0 38 " --> pdb=" O LEU 0 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 0 226 " --> pdb=" O ASP 0 38 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'G' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE G 204 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL G 171 " --> pdb=" O ILE G 204 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 185 through 186 Processing sheet with id=AD6, first strand: chain 'H' and resid 38 through 39 removed outlier: 6.355A pdb=" N ASP H 38 " --> pdb=" O LEU H 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU H 226 " --> pdb=" O ASP H 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR H 249 " --> pdb=" O GLY H 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP H 229 " --> pdb=" O GLN H 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN H 247 " --> pdb=" O ASP H 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA H 231 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR H 245 " --> pdb=" O ALA H 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY H 233 " --> pdb=" O ARG H 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG H 243 " --> pdb=" O GLY H 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA H 235 " --> pdb=" O THR H 241 " (cutoff:3.500A) removed outlier: 11.963A pdb=" N THR H 241 " --> pdb=" O ALA H 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA 5 67 " --> pdb=" O ILE 5 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 5 56 " --> pdb=" O ALA 5 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 5 69 " --> pdb=" O ARG 5 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 5 54 " --> pdb=" O LEU 5 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA 5 71 " --> pdb=" O THR 5 52 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'H' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA H 71 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG H 54 " --> pdb=" O LEU H 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU H 69 " --> pdb=" O ARG H 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE H 56 " --> pdb=" O ALA H 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA H 67 " --> pdb=" O ILE H 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 5 241 " --> pdb=" O ALA 5 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 5 235 " --> pdb=" O THR 5 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 5 243 " --> pdb=" O GLY 5 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY 5 233 " --> pdb=" O ARG 5 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 5 245 " --> pdb=" O ALA 5 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 5 231 " --> pdb=" O TYR 5 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN 5 247 " --> pdb=" O ASP 5 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 5 229 " --> pdb=" O GLN 5 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR 5 249 " --> pdb=" O GLY 5 227 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ASP 5 38 " --> pdb=" O LEU 5 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 5 226 " --> pdb=" O ASP 5 38 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'H' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE H 204 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL H 171 " --> pdb=" O ILE H 204 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'H' and resid 185 through 186 Processing sheet with id=AE1, first strand: chain 'I' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP I 38 " --> pdb=" O LEU I 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU I 226 " --> pdb=" O ASP I 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR I 249 " --> pdb=" O GLY I 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP I 229 " --> pdb=" O GLN I 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN I 247 " --> pdb=" O ASP I 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA I 231 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR I 245 " --> pdb=" O ALA I 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY I 233 " --> pdb=" O ARG I 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG I 243 " --> pdb=" O GLY I 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA I 235 " --> pdb=" O THR I 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR I 241 " --> pdb=" O ALA I 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA v 67 " --> pdb=" O ILE v 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE v 56 " --> pdb=" O ALA v 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU v 69 " --> pdb=" O ARG v 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG v 54 " --> pdb=" O LEU v 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA v 71 " --> pdb=" O THR v 52 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'I' and resid 49 through 57 removed outlier: 7.148A pdb=" N ALA I 71 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG I 54 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU I 69 " --> pdb=" O ARG I 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE I 56 " --> pdb=" O ALA I 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA I 67 " --> pdb=" O ILE I 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR v 241 " --> pdb=" O ALA v 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA v 235 " --> pdb=" O THR v 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG v 243 " --> pdb=" O GLY v 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY v 233 " --> pdb=" O ARG v 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR v 245 " --> pdb=" O ALA v 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA v 231 " --> pdb=" O TYR v 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN v 247 " --> pdb=" O ASP v 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP v 229 " --> pdb=" O GLN v 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR v 249 " --> pdb=" O GLY v 227 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ASP v 38 " --> pdb=" O LEU v 224 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU v 226 " --> pdb=" O ASP v 38 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE I 204 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL I 171 " --> pdb=" O ILE I 204 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 185 through 186 Processing sheet with id=AE5, first strand: chain 'J' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP J 38 " --> pdb=" O LEU J 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU J 226 " --> pdb=" O ASP J 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR J 249 " --> pdb=" O GLY J 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP J 229 " --> pdb=" O GLN J 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN J 247 " --> pdb=" O ASP J 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA J 231 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR J 245 " --> pdb=" O ALA J 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY J 233 " --> pdb=" O ARG J 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG J 243 " --> pdb=" O GLY J 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA J 235 " --> pdb=" O THR J 241 " (cutoff:3.500A) removed outlier: 11.963A pdb=" N THR J 241 " --> pdb=" O ALA J 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA k 67 " --> pdb=" O ILE k 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE k 56 " --> pdb=" O ALA k 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU k 69 " --> pdb=" O ARG k 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG k 54 " --> pdb=" O LEU k 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA k 71 " --> pdb=" O THR k 52 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'J' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA J 71 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG J 54 " --> pdb=" O LEU J 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU J 69 " --> pdb=" O ARG J 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE J 56 " --> pdb=" O ALA J 67 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N ALA J 67 " --> pdb=" O ILE J 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR k 241 " --> pdb=" O ALA k 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA k 235 " --> pdb=" O THR k 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG k 243 " --> pdb=" O GLY k 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY k 233 " --> pdb=" O ARG k 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR k 245 " --> pdb=" O ALA k 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA k 231 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN k 247 " --> pdb=" O ASP k 229 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N ASP k 229 " --> pdb=" O GLN k 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR k 249 " --> pdb=" O GLY k 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP k 38 " --> pdb=" O LEU k 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU k 226 " --> pdb=" O ASP k 38 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'J' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE J 204 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL J 171 " --> pdb=" O ILE J 204 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'J' and resid 185 through 186 Processing sheet with id=AE9, first strand: chain 'K' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP K 38 " --> pdb=" O LEU K 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU K 226 " --> pdb=" O ASP K 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR K 249 " --> pdb=" O GLY K 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP K 229 " --> pdb=" O GLN K 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN K 247 " --> pdb=" O ASP K 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA K 231 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR K 245 " --> pdb=" O ALA K 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY K 233 " --> pdb=" O ARG K 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG K 243 " --> pdb=" O GLY K 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA K 235 " --> pdb=" O THR K 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR K 241 " --> pdb=" O ALA K 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA V 67 " --> pdb=" O ILE V 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE V 56 " --> pdb=" O ALA V 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU V 69 " --> pdb=" O ARG V 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG V 54 " --> pdb=" O LEU V 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA V 71 " --> pdb=" O THR V 52 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'K' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA K 71 " --> pdb=" O THR K 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG K 54 " --> pdb=" O LEU K 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU K 69 " --> pdb=" O ARG K 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE K 56 " --> pdb=" O ALA K 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA K 67 " --> pdb=" O ILE K 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR V 241 " --> pdb=" O ALA V 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA V 235 " --> pdb=" O THR V 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG V 243 " --> pdb=" O GLY V 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY V 233 " --> pdb=" O ARG V 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR V 245 " --> pdb=" O ALA V 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA V 231 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN V 247 " --> pdb=" O ASP V 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP V 229 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR V 249 " --> pdb=" O GLY V 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP V 38 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU V 226 " --> pdb=" O ASP V 38 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'K' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE K 204 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL K 171 " --> pdb=" O ILE K 204 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'K' and resid 185 through 186 Processing sheet with id=AF4, first strand: chain 'L' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP L 38 " --> pdb=" O LEU L 224 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU L 226 " --> pdb=" O ASP L 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR L 249 " --> pdb=" O GLY L 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP L 229 " --> pdb=" O GLN L 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN L 247 " --> pdb=" O ASP L 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA L 231 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR L 245 " --> pdb=" O ALA L 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY L 233 " --> pdb=" O ARG L 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG L 243 " --> pdb=" O GLY L 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA L 235 " --> pdb=" O THR L 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR L 241 " --> pdb=" O ALA L 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA P 67 " --> pdb=" O ILE P 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE P 56 " --> pdb=" O ALA P 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU P 69 " --> pdb=" O ARG P 54 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG P 54 " --> pdb=" O LEU P 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA P 71 " --> pdb=" O THR P 52 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'L' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA L 71 " --> pdb=" O THR L 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG L 54 " --> pdb=" O LEU L 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU L 69 " --> pdb=" O ARG L 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE L 56 " --> pdb=" O ALA L 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA L 67 " --> pdb=" O ILE L 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR P 241 " --> pdb=" O ALA P 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA P 235 " --> pdb=" O THR P 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG P 243 " --> pdb=" O GLY P 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY P 233 " --> pdb=" O ARG P 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR P 245 " --> pdb=" O ALA P 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA P 231 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN P 247 " --> pdb=" O ASP P 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP P 229 " --> pdb=" O GLN P 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR P 249 " --> pdb=" O GLY P 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP P 38 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU P 226 " --> pdb=" O ASP P 38 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'L' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE L 204 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL L 171 " --> pdb=" O ILE L 204 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'L' and resid 185 through 186 Processing sheet with id=AF8, first strand: chain 'M' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP M 38 " --> pdb=" O LEU M 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU M 226 " --> pdb=" O ASP M 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR M 249 " --> pdb=" O GLY M 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP M 229 " --> pdb=" O GLN M 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN M 247 " --> pdb=" O ASP M 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA M 231 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR M 245 " --> pdb=" O ALA M 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY M 233 " --> pdb=" O ARG M 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG M 243 " --> pdb=" O GLY M 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA M 235 " --> pdb=" O THR M 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR M 241 " --> pdb=" O ALA M 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA o 67 " --> pdb=" O ILE o 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE o 56 " --> pdb=" O ALA o 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU o 69 " --> pdb=" O ARG o 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG o 54 " --> pdb=" O LEU o 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA o 71 " --> pdb=" O THR o 52 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'M' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA M 71 " --> pdb=" O THR M 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG M 54 " --> pdb=" O LEU M 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU M 69 " --> pdb=" O ARG M 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE M 56 " --> pdb=" O ALA M 67 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA M 67 " --> pdb=" O ILE M 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR o 241 " --> pdb=" O ALA o 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA o 235 " --> pdb=" O THR o 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG o 243 " --> pdb=" O GLY o 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY o 233 " --> pdb=" O ARG o 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR o 245 " --> pdb=" O ALA o 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA o 231 " --> pdb=" O TYR o 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN o 247 " --> pdb=" O ASP o 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP o 229 " --> pdb=" O GLN o 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR o 249 " --> pdb=" O GLY o 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP o 38 " --> pdb=" O LEU o 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU o 226 " --> pdb=" O ASP o 38 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'M' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE M 204 " --> pdb=" O TYR M 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL M 171 " --> pdb=" O ILE M 204 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'M' and resid 185 through 186 Processing sheet with id=AG3, first strand: chain 'N' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE N 204 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL N 171 " --> pdb=" O ILE N 204 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'N' and resid 185 through 186 Processing sheet with id=AG5, first strand: chain 'O' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP O 38 " --> pdb=" O LEU O 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU O 226 " --> pdb=" O ASP O 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR O 249 " --> pdb=" O GLY O 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP O 229 " --> pdb=" O GLN O 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN O 247 " --> pdb=" O ASP O 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA O 231 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR O 245 " --> pdb=" O ALA O 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY O 233 " --> pdb=" O ARG O 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG O 243 " --> pdb=" O GLY O 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA O 235 " --> pdb=" O THR O 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR O 241 " --> pdb=" O ALA O 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA p 67 " --> pdb=" O ILE p 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE p 56 " --> pdb=" O ALA p 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU p 69 " --> pdb=" O ARG p 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG p 54 " --> pdb=" O LEU p 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA p 71 " --> pdb=" O THR p 52 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'O' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA O 71 " --> pdb=" O THR O 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ARG O 54 " --> pdb=" O LEU O 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU O 69 " --> pdb=" O ARG O 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE O 56 " --> pdb=" O ALA O 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA O 67 " --> pdb=" O ILE O 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR p 241 " --> pdb=" O ALA p 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA p 235 " --> pdb=" O THR p 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG p 243 " --> pdb=" O GLY p 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY p 233 " --> pdb=" O ARG p 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR p 245 " --> pdb=" O ALA p 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA p 231 " --> pdb=" O TYR p 245 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLN p 247 " --> pdb=" O ASP p 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP p 229 " --> pdb=" O GLN p 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR p 249 " --> pdb=" O GLY p 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP p 38 " --> pdb=" O LEU p 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU p 226 " --> pdb=" O ASP p 38 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'O' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE O 204 " --> pdb=" O TYR O 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL O 171 " --> pdb=" O ILE O 204 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'O' and resid 185 through 186 Processing sheet with id=AG9, first strand: chain 'P' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE P 204 " --> pdb=" O TYR P 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL P 171 " --> pdb=" O ILE P 204 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'P' and resid 185 through 186 Processing sheet with id=AH2, first strand: chain 'Q' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP Q 38 " --> pdb=" O LEU Q 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU Q 226 " --> pdb=" O ASP Q 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR Q 249 " --> pdb=" O GLY Q 227 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N ASP Q 229 " --> pdb=" O GLN Q 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN Q 247 " --> pdb=" O ASP Q 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA Q 231 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR Q 245 " --> pdb=" O ALA Q 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY Q 233 " --> pdb=" O ARG Q 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG Q 243 " --> pdb=" O GLY Q 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA Q 235 " --> pdb=" O THR Q 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR Q 241 " --> pdb=" O ALA Q 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA f 67 " --> pdb=" O ILE f 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE f 56 " --> pdb=" O ALA f 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU f 69 " --> pdb=" O ARG f 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG f 54 " --> pdb=" O LEU f 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA f 71 " --> pdb=" O THR f 52 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'Q' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA Q 71 " --> pdb=" O THR Q 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG Q 54 " --> pdb=" O LEU Q 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU Q 69 " --> pdb=" O ARG Q 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE Q 56 " --> pdb=" O ALA Q 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA Q 67 " --> pdb=" O ILE Q 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR f 241 " --> pdb=" O ALA f 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA f 235 " --> pdb=" O THR f 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG f 243 " --> pdb=" O GLY f 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY f 233 " --> pdb=" O ARG f 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR f 245 " --> pdb=" O ALA f 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA f 231 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN f 247 " --> pdb=" O ASP f 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP f 229 " --> pdb=" O GLN f 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR f 249 " --> pdb=" O GLY f 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP f 38 " --> pdb=" O LEU f 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU f 226 " --> pdb=" O ASP f 38 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'Q' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE Q 204 " --> pdb=" O TYR Q 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL Q 171 " --> pdb=" O ILE Q 204 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'Q' and resid 185 through 186 Processing sheet with id=AH6, first strand: chain 'R' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP R 38 " --> pdb=" O LEU R 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU R 226 " --> pdb=" O ASP R 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR R 249 " --> pdb=" O GLY R 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP R 229 " --> pdb=" O GLN R 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN R 247 " --> pdb=" O ASP R 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA R 231 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR R 245 " --> pdb=" O ALA R 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY R 233 " --> pdb=" O ARG R 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG R 243 " --> pdb=" O GLY R 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA R 235 " --> pdb=" O THR R 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR R 241 " --> pdb=" O ALA R 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA t 67 " --> pdb=" O ILE t 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE t 56 " --> pdb=" O ALA t 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU t 69 " --> pdb=" O ARG t 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG t 54 " --> pdb=" O LEU t 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA t 71 " --> pdb=" O THR t 52 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'R' and resid 49 through 57 removed outlier: 7.148A pdb=" N ALA R 71 " --> pdb=" O THR R 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG R 54 " --> pdb=" O LEU R 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU R 69 " --> pdb=" O ARG R 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE R 56 " --> pdb=" O ALA R 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA R 67 " --> pdb=" O ILE R 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR t 241 " --> pdb=" O ALA t 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA t 235 " --> pdb=" O THR t 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG t 243 " --> pdb=" O GLY t 233 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N GLY t 233 " --> pdb=" O ARG t 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR t 245 " --> pdb=" O ALA t 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA t 231 " --> pdb=" O TYR t 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN t 247 " --> pdb=" O ASP t 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP t 229 " --> pdb=" O GLN t 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR t 249 " --> pdb=" O GLY t 227 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N ASP t 38 " --> pdb=" O LEU t 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU t 226 " --> pdb=" O ASP t 38 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'R' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE R 204 " --> pdb=" O TYR R 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL R 171 " --> pdb=" O ILE R 204 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'R' and resid 185 through 186 Processing sheet with id=AI1, first strand: chain 'S' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE S 204 " --> pdb=" O TYR S 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL S 171 " --> pdb=" O ILE S 204 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'S' and resid 185 through 186 Processing sheet with id=AI3, first strand: chain 'T' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP T 38 " --> pdb=" O LEU T 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU T 226 " --> pdb=" O ASP T 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR T 249 " --> pdb=" O GLY T 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP T 229 " --> pdb=" O GLN T 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN T 247 " --> pdb=" O ASP T 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA T 231 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N TYR T 245 " --> pdb=" O ALA T 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY T 233 " --> pdb=" O ARG T 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG T 243 " --> pdb=" O GLY T 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA T 235 " --> pdb=" O THR T 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR T 241 " --> pdb=" O ALA T 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA 4 67 " --> pdb=" O ILE 4 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 4 56 " --> pdb=" O ALA 4 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 4 69 " --> pdb=" O ARG 4 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 4 54 " --> pdb=" O LEU 4 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA 4 71 " --> pdb=" O THR 4 52 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'T' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA T 71 " --> pdb=" O THR T 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG T 54 " --> pdb=" O LEU T 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU T 69 " --> pdb=" O ARG T 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE T 56 " --> pdb=" O ALA T 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA T 67 " --> pdb=" O ILE T 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 4 241 " --> pdb=" O ALA 4 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 4 235 " --> pdb=" O THR 4 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 4 243 " --> pdb=" O GLY 4 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY 4 233 " --> pdb=" O ARG 4 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 4 245 " --> pdb=" O ALA 4 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 4 231 " --> pdb=" O TYR 4 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN 4 247 " --> pdb=" O ASP 4 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 4 229 " --> pdb=" O GLN 4 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR 4 249 " --> pdb=" O GLY 4 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP 4 38 " --> pdb=" O LEU 4 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 4 226 " --> pdb=" O ASP 4 38 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'T' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE T 204 " --> pdb=" O TYR T 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL T 171 " --> pdb=" O ILE T 204 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'T' and resid 185 through 186 Processing sheet with id=AI7, first strand: chain 'U' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP U 38 " --> pdb=" O LEU U 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU U 226 " --> pdb=" O ASP U 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR U 249 " --> pdb=" O GLY U 227 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N ASP U 229 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN U 247 " --> pdb=" O ASP U 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA U 231 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR U 245 " --> pdb=" O ALA U 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY U 233 " --> pdb=" O ARG U 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG U 243 " --> pdb=" O GLY U 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA U 235 " --> pdb=" O THR U 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR U 241 " --> pdb=" O ALA U 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA b 67 " --> pdb=" O ILE b 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE b 56 " --> pdb=" O ALA b 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU b 69 " --> pdb=" O ARG b 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG b 54 " --> pdb=" O LEU b 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA b 71 " --> pdb=" O THR b 52 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'U' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA U 71 " --> pdb=" O THR U 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG U 54 " --> pdb=" O LEU U 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU U 69 " --> pdb=" O ARG U 54 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ILE U 56 " --> pdb=" O ALA U 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA U 67 " --> pdb=" O ILE U 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR b 241 " --> pdb=" O ALA b 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA b 235 " --> pdb=" O THR b 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG b 243 " --> pdb=" O GLY b 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY b 233 " --> pdb=" O ARG b 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR b 245 " --> pdb=" O ALA b 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA b 231 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN b 247 " --> pdb=" O ASP b 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP b 229 " --> pdb=" O GLN b 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR b 249 " --> pdb=" O GLY b 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP b 38 " --> pdb=" O LEU b 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU b 226 " --> pdb=" O ASP b 38 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'U' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE U 204 " --> pdb=" O TYR U 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL U 171 " --> pdb=" O ILE U 204 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'U' and resid 185 through 186 Processing sheet with id=AJ2, first strand: chain 'V' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE V 204 " --> pdb=" O TYR V 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL V 171 " --> pdb=" O ILE V 204 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'V' and resid 185 through 186 Processing sheet with id=AJ4, first strand: chain 'W' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP W 38 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU W 226 " --> pdb=" O ASP W 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR W 249 " --> pdb=" O GLY W 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP W 229 " --> pdb=" O GLN W 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN W 247 " --> pdb=" O ASP W 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA W 231 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR W 245 " --> pdb=" O ALA W 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY W 233 " --> pdb=" O ARG W 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG W 243 " --> pdb=" O GLY W 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA W 235 " --> pdb=" O THR W 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR W 241 " --> pdb=" O ALA W 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA j 67 " --> pdb=" O ILE j 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE j 56 " --> pdb=" O ALA j 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU j 69 " --> pdb=" O ARG j 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG j 54 " --> pdb=" O LEU j 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA j 71 " --> pdb=" O THR j 52 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'W' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA W 71 " --> pdb=" O THR W 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG W 54 " --> pdb=" O LEU W 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU W 69 " --> pdb=" O ARG W 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE W 56 " --> pdb=" O ALA W 67 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA W 67 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR j 241 " --> pdb=" O ALA j 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA j 235 " --> pdb=" O THR j 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG j 243 " --> pdb=" O GLY j 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY j 233 " --> pdb=" O ARG j 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR j 245 " --> pdb=" O ALA j 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA j 231 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN j 247 " --> pdb=" O ASP j 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP j 229 " --> pdb=" O GLN j 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR j 249 " --> pdb=" O GLY j 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP j 38 " --> pdb=" O LEU j 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU j 226 " --> pdb=" O ASP j 38 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'W' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE W 204 " --> pdb=" O TYR W 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL W 171 " --> pdb=" O ILE W 204 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'W' and resid 185 through 186 Processing sheet with id=AJ8, first strand: chain 'X' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE X 204 " --> pdb=" O TYR X 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL X 171 " --> pdb=" O ILE X 204 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'X' and resid 185 through 186 Processing sheet with id=AK1, first strand: chain 'Y' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP Y 38 " --> pdb=" O LEU Y 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU Y 226 " --> pdb=" O ASP Y 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR Y 249 " --> pdb=" O GLY Y 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP Y 229 " --> pdb=" O GLN Y 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN Y 247 " --> pdb=" O ASP Y 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA Y 231 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR Y 245 " --> pdb=" O ALA Y 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY Y 233 " --> pdb=" O ARG Y 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG Y 243 " --> pdb=" O GLY Y 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA Y 235 " --> pdb=" O THR Y 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR Y 241 " --> pdb=" O ALA Y 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA z 67 " --> pdb=" O ILE z 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE z 56 " --> pdb=" O ALA z 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU z 69 " --> pdb=" O ARG z 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG z 54 " --> pdb=" O LEU z 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA z 71 " --> pdb=" O THR z 52 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'Y' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA Y 71 " --> pdb=" O THR Y 52 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ARG Y 54 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU Y 69 " --> pdb=" O ARG Y 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE Y 56 " --> pdb=" O ALA Y 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA Y 67 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR z 241 " --> pdb=" O ALA z 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA z 235 " --> pdb=" O THR z 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG z 243 " --> pdb=" O GLY z 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY z 233 " --> pdb=" O ARG z 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR z 245 " --> pdb=" O ALA z 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA z 231 " --> pdb=" O TYR z 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN z 247 " --> pdb=" O ASP z 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP z 229 " --> pdb=" O GLN z 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR z 249 " --> pdb=" O GLY z 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP z 38 " --> pdb=" O LEU z 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU z 226 " --> pdb=" O ASP z 38 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'Y' and resid 140 through 141 removed outlier: 8.350A pdb=" N ILE Y 204 " --> pdb=" O TYR Y 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL Y 171 " --> pdb=" O ILE Y 204 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Y' and resid 185 through 186 Processing sheet with id=AK5, first strand: chain 'a' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP a 38 " --> pdb=" O LEU a 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU a 226 " --> pdb=" O ASP a 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR a 249 " --> pdb=" O GLY a 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP a 229 " --> pdb=" O GLN a 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN a 247 " --> pdb=" O ASP a 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA a 231 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR a 245 " --> pdb=" O ALA a 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY a 233 " --> pdb=" O ARG a 243 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N ARG a 243 " --> pdb=" O GLY a 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA a 235 " --> pdb=" O THR a 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR a 241 " --> pdb=" O ALA a 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA g 67 " --> pdb=" O ILE g 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE g 56 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU g 69 " --> pdb=" O ARG g 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG g 54 " --> pdb=" O LEU g 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA g 71 " --> pdb=" O THR g 52 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'a' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA a 71 " --> pdb=" O THR a 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG a 54 " --> pdb=" O LEU a 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU a 69 " --> pdb=" O ARG a 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE a 56 " --> pdb=" O ALA a 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA a 67 " --> pdb=" O ILE a 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR g 241 " --> pdb=" O ALA g 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA g 235 " --> pdb=" O THR g 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG g 243 " --> pdb=" O GLY g 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY g 233 " --> pdb=" O ARG g 243 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N TYR g 245 " --> pdb=" O ALA g 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA g 231 " --> pdb=" O TYR g 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN g 247 " --> pdb=" O ASP g 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP g 229 " --> pdb=" O GLN g 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR g 249 " --> pdb=" O GLY g 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP g 38 " --> pdb=" O LEU g 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU g 226 " --> pdb=" O ASP g 38 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'a' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE a 204 " --> pdb=" O TYR a 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL a 171 " --> pdb=" O ILE a 204 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'a' and resid 185 through 186 Processing sheet with id=AK9, first strand: chain 'b' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE b 204 " --> pdb=" O TYR b 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL b 171 " --> pdb=" O ILE b 204 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'b' and resid 185 through 186 Processing sheet with id=AL2, first strand: chain 'c' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP c 38 " --> pdb=" O LEU c 224 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N LEU c 226 " --> pdb=" O ASP c 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR c 249 " --> pdb=" O GLY c 227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP c 229 " --> pdb=" O GLN c 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN c 247 " --> pdb=" O ASP c 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA c 231 " --> pdb=" O TYR c 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR c 245 " --> pdb=" O ALA c 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY c 233 " --> pdb=" O ARG c 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG c 243 " --> pdb=" O GLY c 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA c 235 " --> pdb=" O THR c 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR c 241 " --> pdb=" O ALA c 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA 3 67 " --> pdb=" O ILE 3 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 3 56 " --> pdb=" O ALA 3 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 3 69 " --> pdb=" O ARG 3 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 3 54 " --> pdb=" O LEU 3 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA 3 71 " --> pdb=" O THR 3 52 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'c' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA c 71 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ARG c 54 " --> pdb=" O LEU c 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU c 69 " --> pdb=" O ARG c 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE c 56 " --> pdb=" O ALA c 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA c 67 " --> pdb=" O ILE c 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 3 241 " --> pdb=" O ALA 3 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 3 235 " --> pdb=" O THR 3 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 3 243 " --> pdb=" O GLY 3 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY 3 233 " --> pdb=" O ARG 3 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 3 245 " --> pdb=" O ALA 3 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 3 231 " --> pdb=" O TYR 3 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN 3 247 " --> pdb=" O ASP 3 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 3 229 " --> pdb=" O GLN 3 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR 3 249 " --> pdb=" O GLY 3 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP 3 38 " --> pdb=" O LEU 3 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 3 226 " --> pdb=" O ASP 3 38 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'c' and resid 140 through 141 removed outlier: 8.350A pdb=" N ILE c 204 " --> pdb=" O TYR c 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL c 171 " --> pdb=" O ILE c 204 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'c' and resid 185 through 186 Processing sheet with id=AL6, first strand: chain 'd' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE d 204 " --> pdb=" O TYR d 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL d 171 " --> pdb=" O ILE d 204 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'd' and resid 185 through 186 Processing sheet with id=AL8, first strand: chain 'e' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP e 38 " --> pdb=" O LEU e 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU e 226 " --> pdb=" O ASP e 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR e 249 " --> pdb=" O GLY e 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP e 229 " --> pdb=" O GLN e 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN e 247 " --> pdb=" O ASP e 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA e 231 " --> pdb=" O TYR e 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR e 245 " --> pdb=" O ALA e 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY e 233 " --> pdb=" O ARG e 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG e 243 " --> pdb=" O GLY e 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA e 235 " --> pdb=" O THR e 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR e 241 " --> pdb=" O ALA e 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA u 67 " --> pdb=" O ILE u 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE u 56 " --> pdb=" O ALA u 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU u 69 " --> pdb=" O ARG u 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG u 54 " --> pdb=" O LEU u 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA u 71 " --> pdb=" O THR u 52 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'e' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA e 71 " --> pdb=" O THR e 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG e 54 " --> pdb=" O LEU e 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU e 69 " --> pdb=" O ARG e 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE e 56 " --> pdb=" O ALA e 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA e 67 " --> pdb=" O ILE e 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR u 241 " --> pdb=" O ALA u 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA u 235 " --> pdb=" O THR u 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG u 243 " --> pdb=" O GLY u 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY u 233 " --> pdb=" O ARG u 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR u 245 " --> pdb=" O ALA u 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA u 231 " --> pdb=" O TYR u 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN u 247 " --> pdb=" O ASP u 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP u 229 " --> pdb=" O GLN u 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR u 249 " --> pdb=" O GLY u 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP u 38 " --> pdb=" O LEU u 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU u 226 " --> pdb=" O ASP u 38 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'e' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE e 204 " --> pdb=" O TYR e 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL e 171 " --> pdb=" O ILE e 204 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'e' and resid 185 through 186 Processing sheet with id=AM3, first strand: chain 'f' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE f 204 " --> pdb=" O TYR f 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL f 171 " --> pdb=" O ILE f 204 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'f' and resid 185 through 186 Processing sheet with id=AM5, first strand: chain 'g' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE g 204 " --> pdb=" O TYR g 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL g 171 " --> pdb=" O ILE g 204 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'g' and resid 185 through 186 Processing sheet with id=AM7, first strand: chain 'h' and resid 38 through 39 removed outlier: 6.353A pdb=" N ASP h 38 " --> pdb=" O LEU h 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU h 226 " --> pdb=" O ASP h 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR h 249 " --> pdb=" O GLY h 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP h 229 " --> pdb=" O GLN h 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN h 247 " --> pdb=" O ASP h 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA h 231 " --> pdb=" O TYR h 245 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N TYR h 245 " --> pdb=" O ALA h 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY h 233 " --> pdb=" O ARG h 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG h 243 " --> pdb=" O GLY h 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA h 235 " --> pdb=" O THR h 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR h 241 " --> pdb=" O ALA h 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA y 67 " --> pdb=" O ILE y 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE y 56 " --> pdb=" O ALA y 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU y 69 " --> pdb=" O ARG y 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG y 54 " --> pdb=" O LEU y 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA y 71 " --> pdb=" O THR y 52 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'h' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA h 71 " --> pdb=" O THR h 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG h 54 " --> pdb=" O LEU h 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU h 69 " --> pdb=" O ARG h 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE h 56 " --> pdb=" O ALA h 67 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA h 67 " --> pdb=" O ILE h 56 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR y 241 " --> pdb=" O ALA y 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA y 235 " --> pdb=" O THR y 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG y 243 " --> pdb=" O GLY y 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY y 233 " --> pdb=" O ARG y 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR y 245 " --> pdb=" O ALA y 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA y 231 " --> pdb=" O TYR y 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN y 247 " --> pdb=" O ASP y 229 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP y 229 " --> pdb=" O GLN y 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR y 249 " --> pdb=" O GLY y 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP y 38 " --> pdb=" O LEU y 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU y 226 " --> pdb=" O ASP y 38 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'h' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE h 204 " --> pdb=" O TYR h 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL h 171 " --> pdb=" O ILE h 204 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'h' and resid 185 through 186 Processing sheet with id=AN2, first strand: chain 'i' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE i 204 " --> pdb=" O TYR i 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL i 171 " --> pdb=" O ILE i 204 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'i' and resid 185 through 186 Processing sheet with id=AN4, first strand: chain 'j' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE j 204 " --> pdb=" O TYR j 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL j 171 " --> pdb=" O ILE j 204 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'j' and resid 185 through 186 Processing sheet with id=AN6, first strand: chain 'k' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE k 204 " --> pdb=" O TYR k 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL k 171 " --> pdb=" O ILE k 204 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'k' and resid 185 through 186 Processing sheet with id=AN8, first strand: chain 'l' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE l 204 " --> pdb=" O TYR l 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL l 171 " --> pdb=" O ILE l 204 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'l' and resid 185 through 186 Processing sheet with id=AO1, first strand: chain 'm' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP m 38 " --> pdb=" O LEU m 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU m 226 " --> pdb=" O ASP m 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR m 249 " --> pdb=" O GLY m 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP m 229 " --> pdb=" O GLN m 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN m 247 " --> pdb=" O ASP m 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA m 231 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR m 245 " --> pdb=" O ALA m 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY m 233 " --> pdb=" O ARG m 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG m 243 " --> pdb=" O GLY m 233 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA m 235 " --> pdb=" O THR m 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR m 241 " --> pdb=" O ALA m 235 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N ALA 7 67 " --> pdb=" O ILE 7 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 7 56 " --> pdb=" O ALA 7 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 7 69 " --> pdb=" O ARG 7 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 7 54 " --> pdb=" O LEU 7 69 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N ALA 7 71 " --> pdb=" O THR 7 52 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'm' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA m 71 " --> pdb=" O THR m 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG m 54 " --> pdb=" O LEU m 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU m 69 " --> pdb=" O ARG m 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE m 56 " --> pdb=" O ALA m 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA m 67 " --> pdb=" O ILE m 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 7 241 " --> pdb=" O ALA 7 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 7 235 " --> pdb=" O THR 7 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG 7 243 " --> pdb=" O GLY 7 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY 7 233 " --> pdb=" O ARG 7 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR 7 245 " --> pdb=" O ALA 7 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA 7 231 " --> pdb=" O TYR 7 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN 7 247 " --> pdb=" O ASP 7 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 7 229 " --> pdb=" O GLN 7 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR 7 249 " --> pdb=" O GLY 7 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP 7 38 " --> pdb=" O LEU 7 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 7 226 " --> pdb=" O ASP 7 38 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'm' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE m 204 " --> pdb=" O TYR m 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL m 171 " --> pdb=" O ILE m 204 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'm' and resid 185 through 186 Processing sheet with id=AO5, first strand: chain 'n' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP n 38 " --> pdb=" O LEU n 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU n 226 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR n 249 " --> pdb=" O GLY n 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP n 229 " --> pdb=" O GLN n 247 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N GLN n 247 " --> pdb=" O ASP n 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA n 231 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR n 245 " --> pdb=" O ALA n 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY n 233 " --> pdb=" O ARG n 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG n 243 " --> pdb=" O GLY n 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA n 235 " --> pdb=" O THR n 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR n 241 " --> pdb=" O ALA n 235 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA r 67 " --> pdb=" O ILE r 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE r 56 " --> pdb=" O ALA r 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU r 69 " --> pdb=" O ARG r 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG r 54 " --> pdb=" O LEU r 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA r 71 " --> pdb=" O THR r 52 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'n' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA n 71 " --> pdb=" O THR n 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG n 54 " --> pdb=" O LEU n 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU n 69 " --> pdb=" O ARG n 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE n 56 " --> pdb=" O ALA n 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA n 67 " --> pdb=" O ILE n 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR r 241 " --> pdb=" O ALA r 235 " (cutoff:3.500A) removed outlier: 9.271A pdb=" N ALA r 235 " --> pdb=" O THR r 241 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG r 243 " --> pdb=" O GLY r 233 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY r 233 " --> pdb=" O ARG r 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR r 245 " --> pdb=" O ALA r 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA r 231 " --> pdb=" O TYR r 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN r 247 " --> pdb=" O ASP r 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP r 229 " --> pdb=" O GLN r 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR r 249 " --> pdb=" O GLY r 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP r 38 " --> pdb=" O LEU r 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU r 226 " --> pdb=" O ASP r 38 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'n' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE n 204 " --> pdb=" O TYR n 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL n 171 " --> pdb=" O ILE n 204 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'n' and resid 185 through 186 Processing sheet with id=AO9, first strand: chain 'o' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE o 204 " --> pdb=" O TYR o 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL o 171 " --> pdb=" O ILE o 204 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'o' and resid 185 through 186 Processing sheet with id=AP2, first strand: chain 'p' and resid 140 through 141 removed outlier: 8.350A pdb=" N ILE p 204 " --> pdb=" O TYR p 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL p 171 " --> pdb=" O ILE p 204 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'p' and resid 185 through 186 Processing sheet with id=AP4, first strand: chain 'q' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE q 204 " --> pdb=" O TYR q 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL q 171 " --> pdb=" O ILE q 204 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'q' and resid 185 through 186 Processing sheet with id=AP6, first strand: chain 'r' and resid 140 through 141 removed outlier: 8.350A pdb=" N ILE r 204 " --> pdb=" O TYR r 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL r 171 " --> pdb=" O ILE r 204 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'r' and resid 185 through 186 Processing sheet with id=AP8, first strand: chain 's' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP s 38 " --> pdb=" O LEU s 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU s 226 " --> pdb=" O ASP s 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR s 249 " --> pdb=" O GLY s 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP s 229 " --> pdb=" O GLN s 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN s 247 " --> pdb=" O ASP s 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA s 231 " --> pdb=" O TYR s 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR s 245 " --> pdb=" O ALA s 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY s 233 " --> pdb=" O ARG s 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG s 243 " --> pdb=" O GLY s 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA s 235 " --> pdb=" O THR s 241 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR s 241 " --> pdb=" O ALA s 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA w 67 " --> pdb=" O ILE w 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE w 56 " --> pdb=" O ALA w 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU w 69 " --> pdb=" O ARG w 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG w 54 " --> pdb=" O LEU w 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA w 71 " --> pdb=" O THR w 52 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 's' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA s 71 " --> pdb=" O THR s 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG s 54 " --> pdb=" O LEU s 69 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU s 69 " --> pdb=" O ARG s 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE s 56 " --> pdb=" O ALA s 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA s 67 " --> pdb=" O ILE s 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR w 241 " --> pdb=" O ALA w 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA w 235 " --> pdb=" O THR w 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG w 243 " --> pdb=" O GLY w 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY w 233 " --> pdb=" O ARG w 243 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N TYR w 245 " --> pdb=" O ALA w 231 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA w 231 " --> pdb=" O TYR w 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN w 247 " --> pdb=" O ASP w 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP w 229 " --> pdb=" O GLN w 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR w 249 " --> pdb=" O GLY w 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP w 38 " --> pdb=" O LEU w 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU w 226 " --> pdb=" O ASP w 38 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 's' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE s 204 " --> pdb=" O TYR s 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL s 171 " --> pdb=" O ILE s 204 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 's' and resid 185 through 186 Processing sheet with id=AQ3, first strand: chain 't' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE t 204 " --> pdb=" O TYR t 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL t 171 " --> pdb=" O ILE t 204 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 't' and resid 185 through 186 Processing sheet with id=AQ5, first strand: chain 'u' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE u 204 " --> pdb=" O TYR u 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL u 171 " --> pdb=" O ILE u 204 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'u' and resid 185 through 186 Processing sheet with id=AQ7, first strand: chain 'v' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE v 204 " --> pdb=" O TYR v 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL v 171 " --> pdb=" O ILE v 204 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'v' and resid 185 through 186 Processing sheet with id=AQ9, first strand: chain 'w' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE w 204 " --> pdb=" O TYR w 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL w 171 " --> pdb=" O ILE w 204 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'w' and resid 185 through 186 Processing sheet with id=AR2, first strand: chain 'x' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP x 38 " --> pdb=" O LEU x 224 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N LEU x 226 " --> pdb=" O ASP x 38 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR x 249 " --> pdb=" O GLY x 227 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP x 229 " --> pdb=" O GLN x 247 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN x 247 " --> pdb=" O ASP x 229 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA x 231 " --> pdb=" O TYR x 245 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR x 245 " --> pdb=" O ALA x 231 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY x 233 " --> pdb=" O ARG x 243 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG x 243 " --> pdb=" O GLY x 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA x 235 " --> pdb=" O THR x 241 " (cutoff:3.500A) removed outlier: 11.963A pdb=" N THR x 241 " --> pdb=" O ALA x 235 " (cutoff:3.500A) removed outlier: 7.161A pdb=" N ALA 1 67 " --> pdb=" O ILE 1 56 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE 1 56 " --> pdb=" O ALA 1 67 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU 1 69 " --> pdb=" O ARG 1 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 1 54 " --> pdb=" O LEU 1 69 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N ALA 1 71 " --> pdb=" O THR 1 52 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'x' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA x 71 " --> pdb=" O THR x 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG x 54 " --> pdb=" O LEU x 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU x 69 " --> pdb=" O ARG x 54 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE x 56 " --> pdb=" O ALA x 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA x 67 " --> pdb=" O ILE x 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 1 241 " --> pdb=" O ALA 1 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 1 235 " --> pdb=" O THR 1 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 1 243 " --> pdb=" O GLY 1 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY 1 233 " --> pdb=" O ARG 1 243 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR 1 245 " --> pdb=" O ALA 1 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 1 231 " --> pdb=" O TYR 1 245 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N GLN 1 247 " --> pdb=" O ASP 1 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 1 229 " --> pdb=" O GLN 1 247 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR 1 249 " --> pdb=" O GLY 1 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP 1 38 " --> pdb=" O LEU 1 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 1 226 " --> pdb=" O ASP 1 38 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'x' and resid 140 through 141 removed outlier: 8.350A pdb=" N ILE x 204 " --> pdb=" O TYR x 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL x 171 " --> pdb=" O ILE x 204 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'x' and resid 185 through 186 Processing sheet with id=AR6, first strand: chain 'y' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE y 204 " --> pdb=" O TYR y 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL y 171 " --> pdb=" O ILE y 204 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'y' and resid 185 through 186 Processing sheet with id=AR8, first strand: chain 'z' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE z 204 " --> pdb=" O TYR z 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL z 171 " --> pdb=" O ILE z 204 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'z' and resid 185 through 186 Processing sheet with id=AS1, first strand: chain '0' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 0 204 " --> pdb=" O TYR 0 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL 0 171 " --> pdb=" O ILE 0 204 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain '0' and resid 185 through 186 Processing sheet with id=AS3, first strand: chain '1' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 1 204 " --> pdb=" O TYR 1 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL 1 171 " --> pdb=" O ILE 1 204 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain '1' and resid 185 through 186 Processing sheet with id=AS5, first strand: chain '2' and resid 38 through 39 removed outlier: 6.354A pdb=" N ASP 2 38 " --> pdb=" O LEU 2 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 2 226 " --> pdb=" O ASP 2 38 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR 2 249 " --> pdb=" O GLY 2 227 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N ASP 2 229 " --> pdb=" O GLN 2 247 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN 2 247 " --> pdb=" O ASP 2 229 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 2 231 " --> pdb=" O TYR 2 245 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 2 245 " --> pdb=" O ALA 2 231 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY 2 233 " --> pdb=" O ARG 2 243 " (cutoff:3.500A) removed outlier: 7.227A pdb=" N ARG 2 243 " --> pdb=" O GLY 2 233 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 2 235 " --> pdb=" O THR 2 241 " (cutoff:3.500A) removed outlier: 11.965A pdb=" N THR 2 241 " --> pdb=" O ALA 2 235 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N ALA 6 67 " --> pdb=" O ILE 6 56 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N ILE 6 56 " --> pdb=" O ALA 6 67 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N LEU 6 69 " --> pdb=" O ARG 6 54 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 6 54 " --> pdb=" O LEU 6 69 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N ALA 6 71 " --> pdb=" O THR 6 52 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain '2' and resid 49 through 57 removed outlier: 7.149A pdb=" N ALA 2 71 " --> pdb=" O THR 2 52 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ARG 2 54 " --> pdb=" O LEU 2 69 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LEU 2 69 " --> pdb=" O ARG 2 54 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N ILE 2 56 " --> pdb=" O ALA 2 67 " (cutoff:3.500A) removed outlier: 7.160A pdb=" N ALA 2 67 " --> pdb=" O ILE 2 56 " (cutoff:3.500A) removed outlier: 11.964A pdb=" N THR 6 241 " --> pdb=" O ALA 6 235 " (cutoff:3.500A) removed outlier: 9.270A pdb=" N ALA 6 235 " --> pdb=" O THR 6 241 " (cutoff:3.500A) removed outlier: 7.226A pdb=" N ARG 6 243 " --> pdb=" O GLY 6 233 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY 6 233 " --> pdb=" O ARG 6 243 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N TYR 6 245 " --> pdb=" O ALA 6 231 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA 6 231 " --> pdb=" O TYR 6 245 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N GLN 6 247 " --> pdb=" O ASP 6 229 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ASP 6 229 " --> pdb=" O GLN 6 247 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR 6 249 " --> pdb=" O GLY 6 227 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N ASP 6 38 " --> pdb=" O LEU 6 224 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N LEU 6 226 " --> pdb=" O ASP 6 38 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain '2' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 2 204 " --> pdb=" O TYR 2 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL 2 171 " --> pdb=" O ILE 2 204 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain '2' and resid 185 through 186 Processing sheet with id=AS9, first strand: chain '3' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 3 204 " --> pdb=" O TYR 3 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL 3 171 " --> pdb=" O ILE 3 204 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain '3' and resid 185 through 186 Processing sheet with id=AT2, first strand: chain '4' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 4 204 " --> pdb=" O TYR 4 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL 4 171 " --> pdb=" O ILE 4 204 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain '4' and resid 185 through 186 Processing sheet with id=AT4, first strand: chain '5' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 5 204 " --> pdb=" O TYR 5 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL 5 171 " --> pdb=" O ILE 5 204 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain '5' and resid 185 through 186 Processing sheet with id=AT6, first strand: chain '6' and resid 140 through 141 removed outlier: 8.349A pdb=" N ILE 6 204 " --> pdb=" O TYR 6 169 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL 6 171 " --> pdb=" O ILE 6 204 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain '6' and resid 185 through 186 Processing sheet with id=AT8, first strand: chain '7' and resid 140 through 141 removed outlier: 8.348A pdb=" N ILE 7 204 " --> pdb=" O TYR 7 169 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N VAL 7 171 " --> pdb=" O ILE 7 204 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain '7' and resid 185 through 186 6000 hydrogen bonds defined for protein. 16020 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: 74.69 Time building geometry restraints manager: 37.24 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 37712 1.33 - 1.45: 16528 1.45 - 1.56: 69660 1.56 - 1.68: 0 1.68 - 1.80: 60 Bond restraints: 123960 Sorted by residual: bond pdb=" CG LEU c 246 " pdb=" CD1 LEU c 246 " ideal model delta sigma weight residual 1.521 1.447 0.074 3.30e-02 9.18e+02 5.09e+00 bond pdb=" CG LEU j 246 " pdb=" CD1 LEU j 246 " ideal model delta sigma weight residual 1.521 1.447 0.074 3.30e-02 9.18e+02 5.08e+00 bond pdb=" CG LEU D 246 " pdb=" CD1 LEU D 246 " ideal model delta sigma weight residual 1.521 1.447 0.074 3.30e-02 9.18e+02 5.08e+00 bond pdb=" CG LEU 6 246 " pdb=" CD1 LEU 6 246 " ideal model delta sigma weight residual 1.521 1.447 0.074 3.30e-02 9.18e+02 5.08e+00 bond pdb=" CG LEU Q 246 " pdb=" CD1 LEU Q 246 " ideal model delta sigma weight residual 1.521 1.447 0.074 3.30e-02 9.18e+02 5.07e+00 ... (remaining 123955 not shown) Histogram of bond angle deviations from ideal: 101.48 - 108.08: 6803 108.08 - 114.69: 70117 114.69 - 121.29: 57914 121.29 - 127.89: 32919 127.89 - 134.50: 1327 Bond angle restraints: 169080 Sorted by residual: angle pdb=" CA ARG h 117 " pdb=" CB ARG h 117 " pdb=" CG ARG h 117 " ideal model delta sigma weight residual 114.10 119.63 -5.53 2.00e+00 2.50e-01 7.63e+00 angle pdb=" CA ARG B 117 " pdb=" CB ARG B 117 " pdb=" CG ARG B 117 " ideal model delta sigma weight residual 114.10 119.62 -5.52 2.00e+00 2.50e-01 7.62e+00 angle pdb=" CA ARG E 117 " pdb=" CB ARG E 117 " pdb=" CG ARG E 117 " ideal model delta sigma weight residual 114.10 119.60 -5.50 2.00e+00 2.50e-01 7.58e+00 angle pdb=" CA ARG b 117 " pdb=" CB ARG b 117 " pdb=" CG ARG b 117 " ideal model delta sigma weight residual 114.10 119.60 -5.50 2.00e+00 2.50e-01 7.58e+00 angle pdb=" CA ARG x 117 " pdb=" CB ARG x 117 " pdb=" CG ARG x 117 " ideal model delta sigma weight residual 114.10 119.60 -5.50 2.00e+00 2.50e-01 7.57e+00 ... (remaining 169075 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 12.81: 69960 12.81 - 25.62: 3540 25.62 - 38.43: 1080 38.43 - 51.25: 60 51.25 - 64.06: 60 Dihedral angle restraints: 74700 sinusoidal: 28800 harmonic: 45900 Sorted by residual: dihedral pdb=" CA LEU G 250 " pdb=" C LEU G 250 " pdb=" N THR G 251 " pdb=" CA THR G 251 " ideal model delta harmonic sigma weight residual 180.00 158.18 21.82 0 5.00e+00 4.00e-02 1.90e+01 dihedral pdb=" CA LEU 0 250 " pdb=" C LEU 0 250 " pdb=" N THR 0 251 " pdb=" CA THR 0 251 " ideal model delta harmonic sigma weight residual 180.00 158.21 21.79 0 5.00e+00 4.00e-02 1.90e+01 dihedral pdb=" CA LEU A 250 " pdb=" C LEU A 250 " pdb=" N THR A 251 " pdb=" CA THR A 251 " ideal model delta harmonic sigma weight residual 180.00 158.21 21.79 0 5.00e+00 4.00e-02 1.90e+01 ... (remaining 74697 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 12691 0.053 - 0.106: 5210 0.106 - 0.159: 1582 0.159 - 0.212: 197 0.212 - 0.264: 60 Chirality restraints: 19740 Sorted by residual: chirality pdb=" CB VAL d 58 " pdb=" CA VAL d 58 " pdb=" CG1 VAL d 58 " pdb=" CG2 VAL d 58 " both_signs ideal model delta sigma weight residual False -2.63 -2.36 -0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CB VAL 6 58 " pdb=" CA VAL 6 58 " pdb=" CG1 VAL 6 58 " pdb=" CG2 VAL 6 58 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.74e+00 chirality pdb=" CB VAL S 58 " pdb=" CA VAL S 58 " pdb=" CG1 VAL S 58 " pdb=" CG2 VAL S 58 " both_signs ideal model delta sigma weight residual False -2.63 -2.37 -0.26 2.00e-01 2.50e+01 1.74e+00 ... (remaining 19737 not shown) Planarity restraints: 22140 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR 6 123 " -0.019 2.00e-02 2.50e+03 2.34e-02 1.09e+01 pdb=" CG TYR 6 123 " 0.057 2.00e-02 2.50e+03 pdb=" CD1 TYR 6 123 " -0.023 2.00e-02 2.50e+03 pdb=" CD2 TYR 6 123 " -0.012 2.00e-02 2.50e+03 pdb=" CE1 TYR 6 123 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR 6 123 " -0.007 2.00e-02 2.50e+03 pdb=" CZ TYR 6 123 " -0.001 2.00e-02 2.50e+03 pdb=" OH TYR 6 123 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR t 123 " -0.019 2.00e-02 2.50e+03 2.33e-02 1.09e+01 pdb=" CG TYR t 123 " 0.057 2.00e-02 2.50e+03 pdb=" CD1 TYR t 123 " -0.023 2.00e-02 2.50e+03 pdb=" CD2 TYR t 123 " -0.012 2.00e-02 2.50e+03 pdb=" CE1 TYR t 123 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR t 123 " -0.007 2.00e-02 2.50e+03 pdb=" CZ TYR t 123 " -0.002 2.00e-02 2.50e+03 pdb=" OH TYR t 123 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR C 123 " 0.019 2.00e-02 2.50e+03 2.33e-02 1.09e+01 pdb=" CG TYR C 123 " -0.057 2.00e-02 2.50e+03 pdb=" CD1 TYR C 123 " 0.023 2.00e-02 2.50e+03 pdb=" CD2 TYR C 123 " 0.012 2.00e-02 2.50e+03 pdb=" CE1 TYR C 123 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TYR C 123 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR C 123 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR C 123 " -0.002 2.00e-02 2.50e+03 ... (remaining 22137 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 28681 2.79 - 3.32: 108969 3.32 - 3.84: 219651 3.84 - 4.37: 260625 4.37 - 4.90: 436380 Nonbonded interactions: 1054306 Sorted by model distance: nonbonded pdb=" O LYS a 59 " pdb=" OH TYR g 123 " model vdw 2.260 2.440 nonbonded pdb=" OH TYR J 123 " pdb=" O LYS k 59 " model vdw 2.265 2.440 nonbonded pdb=" O LYS R 59 " pdb=" OH TYR t 123 " model vdw 2.265 2.440 nonbonded pdb=" O LYS h 59 " pdb=" OH TYR y 123 " model vdw 2.266 2.440 nonbonded pdb=" OH TYR E 123 " pdb=" O LYS l 59 " model vdw 2.266 2.440 ... (remaining 1054301 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 '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' selection = chain 'y' selection = chain 'z' } 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: 2.840 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 21.460 Check model and map are aligned: 1.340 Set scattering table: 0.830 Process input model: 268.680 Find NCS groups from input model: 6.840 Set up NCS constraints: 1.590 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:9.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 312.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8443 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 : 0.009 0.074 123960 Z= 0.607 Angle : 0.912 6.636 169080 Z= 0.511 Chirality : 0.063 0.264 19740 Planarity : 0.006 0.036 22140 Dihedral : 9.196 64.057 45060 Min Nonbonded Distance : 2.260 Molprobity Statistics. All-atom Clashscore : 2.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 0.00 % Allowed : 0.92 % Favored : 99.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.06), residues: 15720 helix: -1.88 (0.05), residues: 5280 sheet: 0.19 (0.08), residues: 4440 loop : -0.02 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.004 TRP O 101 HIS 0.008 0.002 HIS S 194 PHE 0.030 0.006 PHE 5 113 TYR 0.057 0.007 TYR t 123 ARG 0.011 0.002 ARG q 70 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1838 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1838 time to evaluate : 10.728 Fit side-chains REVERT: Z 155 GLN cc_start: 0.8614 (mt0) cc_final: 0.8386 (mt0) REVERT: B 73 LYS cc_start: 0.9032 (mmtt) cc_final: 0.8807 (mmpt) REVERT: D 147 ARG cc_start: 0.8140 (mtt90) cc_final: 0.7892 (mtt90) REVERT: D 197 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7060 (mtt90) REVERT: F 147 ARG cc_start: 0.8167 (mtt90) cc_final: 0.7859 (mtt90) REVERT: F 197 ARG cc_start: 0.7610 (mtm180) cc_final: 0.7101 (mtt90) REVERT: G 151 ASP cc_start: 0.7153 (m-30) cc_final: 0.6933 (m-30) REVERT: H 155 GLN cc_start: 0.8611 (mt0) cc_final: 0.8385 (mt0) REVERT: J 147 ARG cc_start: 0.8160 (mtt90) cc_final: 0.7846 (mtt90) REVERT: J 197 ARG cc_start: 0.7632 (mtm180) cc_final: 0.7081 (mtt90) REVERT: K 73 LYS cc_start: 0.9026 (mmtt) cc_final: 0.8806 (mmpt) REVERT: L 155 GLN cc_start: 0.8622 (mt0) cc_final: 0.8392 (mt0) REVERT: O 155 GLN cc_start: 0.8612 (mt0) cc_final: 0.8381 (mt0) REVERT: S 147 ARG cc_start: 0.8166 (mtt90) cc_final: 0.7857 (mtt90) REVERT: S 197 ARG cc_start: 0.7605 (mtm180) cc_final: 0.7101 (mtt90) REVERT: U 155 GLN cc_start: 0.8608 (mt0) cc_final: 0.8372 (mt0) REVERT: V 147 ARG cc_start: 0.8139 (mtt90) cc_final: 0.7894 (mtt90) REVERT: V 197 ARG cc_start: 0.7653 (mtm180) cc_final: 0.7132 (mtt90) REVERT: c 147 ARG cc_start: 0.8141 (mtt90) cc_final: 0.7894 (mtt90) REVERT: c 197 ARG cc_start: 0.7661 (mtm180) cc_final: 0.7140 (mtt90) REVERT: d 155 GLN cc_start: 0.8590 (mt0) cc_final: 0.8374 (mt0) REVERT: f 147 ARG cc_start: 0.8141 (mtt90) cc_final: 0.7894 (mtt90) REVERT: f 197 ARG cc_start: 0.7621 (mtm180) cc_final: 0.7106 (mtt90) REVERT: h 155 GLN cc_start: 0.8588 (mt0) cc_final: 0.8368 (mt0) REVERT: i 73 LYS cc_start: 0.9028 (mmtt) cc_final: 0.8808 (mmpt) REVERT: j 147 ARG cc_start: 0.8145 (mtt90) cc_final: 0.7892 (mtt90) REVERT: j 197 ARG cc_start: 0.7618 (mtm180) cc_final: 0.7064 (mtt90) REVERT: l 155 GLN cc_start: 0.8584 (mt0) cc_final: 0.8366 (mt0) REVERT: o 155 GLN cc_start: 0.8617 (mt0) cc_final: 0.8389 (mt0) REVERT: r 151 ASP cc_start: 0.7153 (m-30) cc_final: 0.6929 (m-30) REVERT: s 147 ARG cc_start: 0.8168 (mtt90) cc_final: 0.7924 (mtt90) REVERT: s 197 ARG cc_start: 0.7608 (mtm180) cc_final: 0.7100 (mtt90) REVERT: u 155 GLN cc_start: 0.8618 (mt0) cc_final: 0.8392 (mt0) REVERT: v 147 ARG cc_start: 0.8143 (mtt90) cc_final: 0.7880 (mtt90) REVERT: v 197 ARG cc_start: 0.7619 (mtm180) cc_final: 0.7064 (mtt90) REVERT: w 73 LYS cc_start: 0.9027 (mmtt) cc_final: 0.8810 (mmpt) REVERT: z 147 ARG cc_start: 0.8171 (mtt90) cc_final: 0.7864 (mtt90) REVERT: z 197 ARG cc_start: 0.7618 (mtm180) cc_final: 0.7061 (mtt90) REVERT: 1 155 GLN cc_start: 0.8591 (mt0) cc_final: 0.8367 (mt0) REVERT: 2 73 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8808 (mmpt) REVERT: 3 73 LYS cc_start: 0.9030 (mmtt) cc_final: 0.8807 (mmpt) REVERT: 6 147 ARG cc_start: 0.8158 (mtt90) cc_final: 0.7896 (mtt90) REVERT: 6 197 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7072 (mtt90) REVERT: 7 155 GLN cc_start: 0.8593 (mt0) cc_final: 0.8370 (mt0) outliers start: 0 outliers final: 19 residues processed: 1838 average time/residue: 2.4007 time to fit residues: 5768.1818 Evaluate side-chains 1355 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 1336 time to evaluate : 10.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain F residue 200 ASP Chi-restraints excluded: chain H residue 200 ASP Chi-restraints excluded: chain J residue 200 ASP Chi-restraints excluded: chain L residue 200 ASP Chi-restraints excluded: chain O residue 200 ASP Chi-restraints excluded: chain S residue 200 ASP Chi-restraints excluded: chain U residue 200 ASP Chi-restraints excluded: chain V residue 200 ASP Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain f residue 200 ASP Chi-restraints excluded: chain h residue 200 ASP Chi-restraints excluded: chain j residue 200 ASP Chi-restraints excluded: chain o residue 200 ASP Chi-restraints excluded: chain s residue 200 ASP Chi-restraints excluded: chain v residue 200 ASP Chi-restraints excluded: chain z residue 200 ASP Chi-restraints excluded: chain 6 residue 200 ASP Chi-restraints excluded: chain 7 residue 200 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.8980 chunk 1182 optimal weight: 3.9990 chunk 656 optimal weight: 10.0000 chunk 403 optimal weight: 3.9990 chunk 797 optimal weight: 0.8980 chunk 631 optimal weight: 3.9990 chunk 1222 optimal weight: 5.9990 chunk 473 optimal weight: 3.9990 chunk 743 optimal weight: 6.9990 chunk 910 optimal weight: 4.9990 chunk 1416 optimal weight: 2.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 137 ASN Z 194 HIS A 137 ASN A 155 GLN B 137 ASN B 194 HIS C 137 ASN C 194 HIS D 137 ASN D 194 HIS E 137 ASN E 155 GLN F 137 ASN F 194 HIS G 137 ASN H 137 ASN H 194 HIS I 137 ASN I 194 HIS J 137 ASN J 194 HIS K 137 ASN K 194 HIS L 137 ASN L 194 HIS M 137 ASN M 155 GLN N 137 ASN N 194 HIS O 137 ASN O 194 HIS P 137 ASN P 155 GLN Q 137 ASN Q 194 HIS R 137 ASN R 194 HIS S 137 ASN S 194 HIS T 137 ASN T 194 HIS U 137 ASN U 194 HIS V 137 ASN V 194 HIS W 137 ASN W 194 HIS X 137 ASN X 155 GLN Y 137 ASN Y 194 HIS a 137 ASN a 194 HIS b 137 ASN b 155 GLN c 137 ASN c 194 HIS d 137 ASN d 194 HIS e 137 ASN e 155 GLN f 137 ASN f 194 HIS g 137 ASN g 194 HIS h 137 ASN h 194 HIS i 137 ASN i 194 HIS j 137 ASN j 194 HIS k 137 ASN k 194 HIS l 137 ASN l 194 HIS m 137 ASN m 155 GLN n 137 ASN n 194 HIS o 137 ASN o 194 HIS p 137 ASN p 155 GLN q 137 ASN q 194 HIS r 137 ASN s 137 ASN s 194 HIS t 137 ASN t 194 HIS u 137 ASN u 194 HIS v 137 ASN v 194 HIS w 137 ASN w 194 HIS x 137 ASN x 155 GLN y 137 ASN y 155 GLN z 137 ASN z 194 HIS 0 137 ASN 1 137 ASN 1 194 HIS 2 137 ASN 2 194 HIS 3 137 ASN 3 194 HIS 4 137 ASN 4 194 HIS 5 137 ASN 5 155 GLN 6 137 ASN 6 194 HIS 7 137 ASN 7 194 HIS Total number of N/Q/H flips: 117 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.1648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 123960 Z= 0.230 Angle : 0.589 5.970 169080 Z= 0.314 Chirality : 0.044 0.150 19740 Planarity : 0.005 0.055 22140 Dihedral : 5.264 84.839 17438 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 4.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Rotamer: Outliers : 1.45 % Allowed : 6.52 % Favored : 92.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.27 (0.07), residues: 15720 helix: 1.26 (0.07), residues: 5400 sheet: 0.79 (0.08), residues: 4020 loop : 0.71 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP 6 205 HIS 0.004 0.001 HIS q 265 PHE 0.022 0.003 PHE M 120 TYR 0.028 0.002 TYR N 123 ARG 0.005 0.001 ARG a 25 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1630 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1441 time to evaluate : 10.809 Fit side-chains REVERT: A 110 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8595 (ttpp) REVERT: A 197 ARG cc_start: 0.7739 (mtm180) cc_final: 0.7268 (mtt90) REVERT: B 193 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7520 (tm-30) REVERT: B 215 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8673 (pp) REVERT: C 193 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7053 (tm-30) REVERT: D 197 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7349 (mtt90) REVERT: D 200 ASP cc_start: 0.8136 (p0) cc_final: 0.7777 (p0) REVERT: E 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8601 (ttpp) REVERT: E 197 ARG cc_start: 0.7739 (mtm180) cc_final: 0.7274 (mtt90) REVERT: F 197 ARG cc_start: 0.7616 (mtm180) cc_final: 0.7355 (mtt90) REVERT: F 200 ASP cc_start: 0.8127 (p0) cc_final: 0.7780 (p0) REVERT: I 29 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7754 (tpm170) REVERT: I 193 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7482 (tm-30) REVERT: I 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8667 (pp) REVERT: J 147 ARG cc_start: 0.8091 (mtt90) cc_final: 0.7890 (mtt90) REVERT: J 197 ARG cc_start: 0.7634 (mtm180) cc_final: 0.7343 (mtt90) REVERT: J 200 ASP cc_start: 0.8150 (p0) cc_final: 0.7795 (p0) REVERT: K 193 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7501 (tm-30) REVERT: K 215 LEU cc_start: 0.9177 (OUTLIER) cc_final: 0.8671 (pp) REVERT: M 110 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8596 (ttpp) REVERT: M 197 ARG cc_start: 0.7740 (mtm180) cc_final: 0.7275 (mtt90) REVERT: N 193 GLU cc_start: 0.7898 (OUTLIER) cc_final: 0.7053 (tm-30) REVERT: P 110 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: P 197 ARG cc_start: 0.7705 (mtm180) cc_final: 0.7248 (mtt90) REVERT: Q 193 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7523 (tm-30) REVERT: Q 215 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8672 (pp) REVERT: R 193 GLU cc_start: 0.7904 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: S 147 ARG cc_start: 0.8098 (mtt90) cc_final: 0.7897 (mtt90) REVERT: S 197 ARG cc_start: 0.7616 (mtm180) cc_final: 0.7349 (mtt90) REVERT: S 200 ASP cc_start: 0.8139 (p0) cc_final: 0.7781 (p0) REVERT: V 197 ARG cc_start: 0.7612 (mtm180) cc_final: 0.7355 (mtt90) REVERT: V 200 ASP cc_start: 0.8131 (p0) cc_final: 0.7784 (p0) REVERT: W 29 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7754 (tpm170) REVERT: W 193 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7500 (tm-30) REVERT: W 215 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8671 (pp) REVERT: X 110 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8583 (ttpp) REVERT: X 147 ARG cc_start: 0.8109 (mtt90) cc_final: 0.7829 (mtm-85) REVERT: X 197 ARG cc_start: 0.7646 (mtm180) cc_final: 0.7213 (mtt90) REVERT: Y 29 ARG cc_start: 0.8368 (OUTLIER) cc_final: 0.7757 (tpm170) REVERT: Y 193 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7494 (tm-30) REVERT: Y 215 LEU cc_start: 0.9176 (OUTLIER) cc_final: 0.8674 (pp) REVERT: a 193 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7085 (tm-30) REVERT: b 110 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8592 (ttpp) REVERT: b 147 ARG cc_start: 0.8108 (mtt90) cc_final: 0.7827 (mtm-85) REVERT: b 197 ARG cc_start: 0.7650 (mtm180) cc_final: 0.7212 (mtt90) REVERT: c 197 ARG cc_start: 0.7612 (mtm180) cc_final: 0.7356 (mtt90) REVERT: c 200 ASP cc_start: 0.8129 (p0) cc_final: 0.7782 (p0) REVERT: e 110 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8598 (ttpp) REVERT: e 197 ARG cc_start: 0.7694 (mtm180) cc_final: 0.7239 (mtt90) REVERT: f 197 ARG cc_start: 0.7626 (mtm180) cc_final: 0.7349 (mtt90) REVERT: f 200 ASP cc_start: 0.8133 (p0) cc_final: 0.7781 (p0) REVERT: g 193 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7063 (tm-30) REVERT: i 193 GLU cc_start: 0.8152 (OUTLIER) cc_final: 0.7534 (tm-30) REVERT: i 215 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8670 (pp) REVERT: j 147 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7871 (mtt90) REVERT: j 197 ARG cc_start: 0.7624 (mtm180) cc_final: 0.7354 (mtt90) REVERT: j 200 ASP cc_start: 0.8154 (p0) cc_final: 0.7788 (p0) REVERT: k 193 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7493 (tm-30) REVERT: k 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8670 (pp) REVERT: m 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: m 197 ARG cc_start: 0.7741 (mtm180) cc_final: 0.7273 (mtt90) REVERT: n 193 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7049 (tm-30) REVERT: p 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: p 147 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7827 (mtm-85) REVERT: p 197 ARG cc_start: 0.7690 (mtm180) cc_final: 0.7243 (mtt90) REVERT: q 29 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.7759 (tpm170) REVERT: q 193 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7492 (tm-30) REVERT: q 215 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8669 (pp) REVERT: s 197 ARG cc_start: 0.7610 (mtm180) cc_final: 0.7353 (mtt90) REVERT: s 200 ASP cc_start: 0.8128 (p0) cc_final: 0.7781 (p0) REVERT: t 193 GLU cc_start: 0.7905 (OUTLIER) cc_final: 0.7078 (tm-30) REVERT: v 147 ARG cc_start: 0.8068 (mtt90) cc_final: 0.7865 (mtt90) REVERT: v 197 ARG cc_start: 0.7636 (mtm180) cc_final: 0.7359 (mtt90) REVERT: v 200 ASP cc_start: 0.8152 (p0) cc_final: 0.7786 (p0) REVERT: w 193 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7489 (tm-30) REVERT: w 215 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8674 (pp) REVERT: x 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8598 (ttpp) REVERT: x 147 ARG cc_start: 0.8104 (mtt90) cc_final: 0.7828 (mtm-85) REVERT: x 197 ARG cc_start: 0.7651 (mtm180) cc_final: 0.7213 (mtt90) REVERT: y 110 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: y 197 ARG cc_start: 0.7705 (mtm180) cc_final: 0.7251 (mtt90) REVERT: z 197 ARG cc_start: 0.7630 (mtm180) cc_final: 0.7332 (mtt90) REVERT: z 200 ASP cc_start: 0.8136 (p0) cc_final: 0.7781 (p0) REVERT: 2 193 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7562 (tm-30) REVERT: 2 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8669 (pp) REVERT: 3 193 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7518 (tm-30) REVERT: 3 215 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8669 (pp) REVERT: 4 193 GLU cc_start: 0.7910 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: 5 110 LYS cc_start: 0.8834 (OUTLIER) cc_final: 0.8598 (ttpp) REVERT: 5 147 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7816 (mtm-85) REVERT: 5 197 ARG cc_start: 0.7652 (mtm180) cc_final: 0.7217 (mtt90) REVERT: 6 147 ARG cc_start: 0.8072 (mtt90) cc_final: 0.7872 (mtt90) REVERT: 6 197 ARG cc_start: 0.7632 (mtm180) cc_final: 0.7350 (mtt90) REVERT: 6 200 ASP cc_start: 0.8153 (p0) cc_final: 0.7788 (p0) outliers start: 189 outliers final: 59 residues processed: 1570 average time/residue: 2.3538 time to fit residues: 4864.3469 Evaluate side-chains 1476 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1369 time to evaluate : 10.577 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 215 LEU Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 215 LEU Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain J residue 110 LYS Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 215 LEU Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 215 LEU Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain Q residue 215 LEU Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 215 LEU Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain W residue 215 LEU Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain Y residue 215 LEU Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain d residue 215 LEU Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 215 LEU Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain k residue 215 LEU Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 215 LEU Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain q residue 215 LEU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 215 LEU Chi-restraints excluded: chain v residue 110 LYS Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 2 residue 215 LEU Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 6.9990 chunk 439 optimal weight: 5.9990 chunk 1179 optimal weight: 8.9990 chunk 964 optimal weight: 2.9990 chunk 390 optimal weight: 10.0000 chunk 1419 optimal weight: 10.0000 chunk 1533 optimal weight: 10.0000 chunk 1263 optimal weight: 10.0000 chunk 1407 optimal weight: 4.9990 chunk 483 optimal weight: 0.9990 chunk 1138 optimal weight: 9.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN E 155 GLN G 194 HIS M 155 GLN P 155 GLN X 155 GLN a 155 GLN b 155 GLN e 155 GLN g 155 GLN m 155 GLN p 155 GLN r 194 HIS x 155 GLN y 155 GLN 0 194 HIS 5 155 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.1886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 123960 Z= 0.343 Angle : 0.669 6.875 169080 Z= 0.357 Chirality : 0.048 0.158 19740 Planarity : 0.006 0.065 22140 Dihedral : 5.226 20.216 17400 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 4.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 2.19 % Allowed : 7.11 % Favored : 90.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.45 (0.07), residues: 15720 helix: 1.49 (0.07), residues: 5400 sheet: 0.81 (0.08), residues: 4020 loop : 0.79 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP F 205 HIS 0.008 0.002 HIS f 194 PHE 0.024 0.004 PHE 5 120 TYR 0.024 0.003 TYR N 123 ARG 0.007 0.001 ARG 6 79 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1689 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 285 poor density : 1404 time to evaluate : 10.632 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8676 (tttt) REVERT: Z 193 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: A 110 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8620 (ttpp) REVERT: A 197 ARG cc_start: 0.7604 (mtm180) cc_final: 0.7180 (mtt90) REVERT: B 29 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.7711 (tpm170) REVERT: B 193 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7637 (tm-30) REVERT: B 215 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8720 (pp) REVERT: C 6 ARG cc_start: 0.8409 (mtp85) cc_final: 0.8193 (mtp85) REVERT: C 144 GLU cc_start: 0.7152 (mm-30) cc_final: 0.6894 (mm-30) REVERT: C 193 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7098 (tm-30) REVERT: D 197 ARG cc_start: 0.7614 (mtm180) cc_final: 0.7291 (mtt90) REVERT: E 110 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8623 (ttpp) REVERT: E 197 ARG cc_start: 0.7621 (mtm180) cc_final: 0.7185 (mtt90) REVERT: F 197 ARG cc_start: 0.7609 (mtm180) cc_final: 0.7280 (mtt90) REVERT: G 144 GLU cc_start: 0.7157 (mm-30) cc_final: 0.6903 (mm-30) REVERT: G 193 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7106 (tm-30) REVERT: H 109 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8679 (tttt) REVERT: H 193 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7105 (tm-30) REVERT: I 29 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7698 (tpm170) REVERT: I 193 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7531 (tm-30) REVERT: I 215 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8721 (pp) REVERT: J 197 ARG cc_start: 0.7610 (mtm180) cc_final: 0.7279 (mtt90) REVERT: K 193 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: K 215 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8720 (pp) REVERT: L 109 LYS cc_start: 0.8889 (OUTLIER) cc_final: 0.8674 (tttt) REVERT: L 193 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: M 110 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8620 (ttpp) REVERT: M 197 ARG cc_start: 0.7621 (mtm180) cc_final: 0.7186 (mtt90) REVERT: N 144 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6903 (mm-30) REVERT: N 193 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7173 (tm-30) REVERT: O 109 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8678 (tttt) REVERT: O 193 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: P 110 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8620 (ttpp) REVERT: P 197 ARG cc_start: 0.7624 (mtm180) cc_final: 0.7189 (mtt90) REVERT: Q 29 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.7715 (tpm170) REVERT: Q 193 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7624 (tm-30) REVERT: Q 215 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8718 (pp) REVERT: R 6 ARG cc_start: 0.8409 (mtp85) cc_final: 0.8189 (mtp85) REVERT: R 193 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: S 197 ARG cc_start: 0.7609 (mtm180) cc_final: 0.7280 (mtt90) REVERT: T 144 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6866 (mm-30) REVERT: T 193 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7090 (tm-30) REVERT: U 109 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8681 (tttt) REVERT: U 193 GLU cc_start: 0.8144 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: V 197 ARG cc_start: 0.7621 (mtm180) cc_final: 0.7292 (mtt90) REVERT: W 29 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7687 (tpm170) REVERT: W 193 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7550 (tm-30) REVERT: W 215 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8720 (pp) REVERT: X 110 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8626 (ttpp) REVERT: X 197 ARG cc_start: 0.7624 (mtm180) cc_final: 0.7192 (mtt90) REVERT: Y 29 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.7695 (tpm170) REVERT: Y 193 GLU cc_start: 0.8144 (OUTLIER) cc_final: 0.7538 (tm-30) REVERT: Y 215 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8722 (pp) REVERT: a 193 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7100 (tm-30) REVERT: b 110 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8625 (ttpp) REVERT: b 197 ARG cc_start: 0.7620 (mtm180) cc_final: 0.7184 (mtt90) REVERT: c 197 ARG cc_start: 0.7620 (mtm180) cc_final: 0.7293 (mtt90) REVERT: d 109 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8679 (tttt) REVERT: d 193 GLU cc_start: 0.8144 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: e 110 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8620 (ttpp) REVERT: e 197 ARG cc_start: 0.7623 (mtm180) cc_final: 0.7181 (mtt90) REVERT: f 197 ARG cc_start: 0.7617 (mtm180) cc_final: 0.7293 (mtt90) REVERT: g 193 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7090 (tm-30) REVERT: h 109 LYS cc_start: 0.8908 (OUTLIER) cc_final: 0.8693 (tttt) REVERT: h 193 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7104 (tm-30) REVERT: i 29 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7713 (tpm170) REVERT: i 193 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7727 (tm-30) REVERT: i 215 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8718 (pp) REVERT: j 197 ARG cc_start: 0.7611 (mtm180) cc_final: 0.7281 (mtt90) REVERT: k 29 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7716 (tpm170) REVERT: k 193 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7607 (tm-30) REVERT: k 215 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8718 (pp) REVERT: l 109 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8701 (tttt) REVERT: l 193 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: m 110 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8620 (ttpp) REVERT: m 197 ARG cc_start: 0.7622 (mtm180) cc_final: 0.7219 (mtt90) REVERT: n 144 GLU cc_start: 0.7156 (mm-30) cc_final: 0.6906 (mm-30) REVERT: n 193 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7098 (tm-30) REVERT: o 109 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8679 (tttt) REVERT: o 193 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: p 110 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8622 (ttpp) REVERT: p 197 ARG cc_start: 0.7619 (mtm180) cc_final: 0.7219 (mtt90) REVERT: q 29 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.7703 (tpm170) REVERT: q 193 GLU cc_start: 0.8143 (OUTLIER) cc_final: 0.7538 (tm-30) REVERT: q 215 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8720 (pp) REVERT: r 144 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6908 (mm-30) REVERT: r 193 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: s 197 ARG cc_start: 0.7611 (mtm180) cc_final: 0.7278 (mtt90) REVERT: t 144 GLU cc_start: 0.7159 (mm-30) cc_final: 0.6907 (mm-30) REVERT: t 193 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7182 (tm-30) REVERT: u 109 LYS cc_start: 0.8896 (OUTLIER) cc_final: 0.8678 (tttt) REVERT: u 193 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: v 197 ARG cc_start: 0.7631 (mtm180) cc_final: 0.7338 (mtt90) REVERT: w 29 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7714 (tpm170) REVERT: w 193 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7723 (tm-30) REVERT: w 215 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8722 (pp) REVERT: x 110 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8628 (ttpp) REVERT: x 197 ARG cc_start: 0.7618 (mtm180) cc_final: 0.7186 (mtt90) REVERT: x 200 ASP cc_start: 0.8118 (p0) cc_final: 0.7869 (p0) REVERT: y 110 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8621 (ttpp) REVERT: y 197 ARG cc_start: 0.7625 (mtm180) cc_final: 0.7188 (mtt90) REVERT: z 197 ARG cc_start: 0.7588 (mtm180) cc_final: 0.7262 (mtt90) REVERT: 0 144 GLU cc_start: 0.7155 (mm-30) cc_final: 0.6918 (mm-30) REVERT: 0 193 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7109 (tm-30) REVERT: 1 109 LYS cc_start: 0.8892 (OUTLIER) cc_final: 0.8679 (tttt) REVERT: 1 193 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7105 (tm-30) REVERT: 2 29 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.7716 (tpm170) REVERT: 2 193 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7764 (tm-30) REVERT: 2 215 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8718 (pp) REVERT: 3 29 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.7713 (tpm170) REVERT: 3 193 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7635 (tm-30) REVERT: 3 215 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8718 (pp) REVERT: 4 193 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7108 (tm-30) REVERT: 5 110 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.8621 (ttpp) REVERT: 5 197 ARG cc_start: 0.7618 (mtm180) cc_final: 0.7189 (mtt90) REVERT: 5 200 ASP cc_start: 0.8119 (p0) cc_final: 0.7876 (p0) REVERT: 6 197 ARG cc_start: 0.7609 (mtm180) cc_final: 0.7277 (mtt90) REVERT: 7 109 LYS cc_start: 0.8895 (OUTLIER) cc_final: 0.8676 (tttt) REVERT: 7 193 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7105 (tm-30) outliers start: 285 outliers final: 84 residues processed: 1593 average time/residue: 2.2591 time to fit residues: 4769.5046 Evaluate side-chains 1546 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1379 time to evaluate : 10.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain Z residue 215 LEU Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 215 LEU Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain J residue 110 LYS Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 109 LYS Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 215 LEU Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain O residue 215 LEU Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain Q residue 215 LEU Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 109 LYS Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain U residue 215 LEU Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain W residue 215 LEU Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain Y residue 215 LEU Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain d residue 215 LEU Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 215 LEU Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain k residue 215 LEU Chi-restraints excluded: chain l residue 109 LYS Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain l residue 215 LEU Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 109 LYS Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain o residue 215 LEU Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain q residue 215 LEU Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain u residue 215 LEU Chi-restraints excluded: chain v residue 110 LYS Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 109 LYS Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 1 residue 215 LEU Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 2 residue 215 LEU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Chi-restraints excluded: chain 7 residue 215 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 10.0000 chunk 1067 optimal weight: 0.8980 chunk 736 optimal weight: 4.9990 chunk 157 optimal weight: 0.7980 chunk 677 optimal weight: 0.6980 chunk 952 optimal weight: 9.9990 chunk 1424 optimal weight: 0.1980 chunk 1507 optimal weight: 3.9990 chunk 744 optimal weight: 8.9990 chunk 1349 optimal weight: 0.8980 chunk 406 optimal weight: 10.0000 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN A 194 HIS E 155 GLN E 194 HIS G 155 GLN M 155 GLN M 194 HIS P 155 GLN P 194 HIS X 155 GLN a 155 GLN b 155 GLN b 194 HIS e 155 GLN e 194 HIS g 155 GLN m 155 GLN m 194 HIS p 155 GLN p 194 HIS x 155 GLN y 155 GLN y 194 HIS 5 155 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8415 moved from start: 0.2008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.018 123960 Z= 0.120 Angle : 0.486 8.372 169080 Z= 0.251 Chirality : 0.041 0.140 19740 Planarity : 0.003 0.028 22140 Dihedral : 4.412 16.740 17400 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 4.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Rotamer: Outliers : 1.80 % Allowed : 8.38 % Favored : 89.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.97 (0.07), residues: 15720 helix: 2.16 (0.07), residues: 5460 sheet: 0.84 (0.08), residues: 4020 loop : 1.04 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 6 205 HIS 0.003 0.001 HIS s 30 PHE 0.010 0.001 PHE A 82 TYR 0.008 0.001 TYR N 123 ARG 0.003 0.000 ARG A 197 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1676 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1442 time to evaluate : 9.504 Fit side-chains REVERT: Z 193 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.6953 (tm-30) REVERT: A 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: A 197 ARG cc_start: 0.7642 (mtm180) cc_final: 0.7137 (mtt90) REVERT: B 193 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7611 (tm-30) REVERT: C 29 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7575 (tpm170) REVERT: C 144 GLU cc_start: 0.6990 (mm-30) cc_final: 0.6758 (mm-30) REVERT: C 193 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.6963 (tm-30) REVERT: D 197 ARG cc_start: 0.7569 (mtm180) cc_final: 0.7234 (mtt90) REVERT: D 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7729 (p0) REVERT: E 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: E 197 ARG cc_start: 0.7639 (mtm180) cc_final: 0.7140 (mtt90) REVERT: F 197 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7229 (mtt90) REVERT: F 200 ASP cc_start: 0.8117 (p0) cc_final: 0.7733 (p0) REVERT: G 29 ARG cc_start: 0.8501 (OUTLIER) cc_final: 0.7579 (tpm170) REVERT: G 144 GLU cc_start: 0.6980 (mm-30) cc_final: 0.6752 (mm-30) REVERT: G 193 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.6978 (tm-30) REVERT: H 193 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: I 193 GLU cc_start: 0.8172 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: J 147 ARG cc_start: 0.8111 (mtt90) cc_final: 0.7810 (mtt90) REVERT: J 197 ARG cc_start: 0.7549 (mtm180) cc_final: 0.7206 (mtt90) REVERT: J 200 ASP cc_start: 0.8107 (p0) cc_final: 0.7759 (p0) REVERT: K 193 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: L 193 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.6941 (tm-30) REVERT: M 110 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: M 197 ARG cc_start: 0.7639 (mtm180) cc_final: 0.7149 (mtt90) REVERT: N 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7580 (tpm170) REVERT: N 144 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6754 (mm-30) REVERT: N 193 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: O 193 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.6942 (tm-30) REVERT: P 110 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: P 197 ARG cc_start: 0.7642 (mtm180) cc_final: 0.7144 (mtt90) REVERT: Q 193 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7614 (tm-30) REVERT: R 29 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7583 (tpm170) REVERT: R 193 GLU cc_start: 0.7838 (OUTLIER) cc_final: 0.6964 (tm-30) REVERT: S 147 ARG cc_start: 0.8107 (mtt90) cc_final: 0.7817 (mtt90) REVERT: S 197 ARG cc_start: 0.7558 (mtm180) cc_final: 0.7227 (mtt90) REVERT: S 200 ASP cc_start: 0.8121 (p0) cc_final: 0.7733 (p0) REVERT: T 29 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7587 (tpm170) REVERT: T 144 GLU cc_start: 0.6959 (mm-30) cc_final: 0.6729 (mm-30) REVERT: T 193 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.6984 (tm-30) REVERT: U 193 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: V 197 ARG cc_start: 0.7569 (mtm180) cc_final: 0.7237 (mtt90) REVERT: V 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7728 (p0) REVERT: W 193 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7615 (tm-30) REVERT: X 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: X 197 ARG cc_start: 0.7657 (mtm180) cc_final: 0.7136 (mtt90) REVERT: Y 193 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7614 (tm-30) REVERT: a 29 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7582 (tpm170) REVERT: a 193 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: b 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: b 197 ARG cc_start: 0.7647 (mtm180) cc_final: 0.7137 (mtt90) REVERT: c 197 ARG cc_start: 0.7567 (mtm180) cc_final: 0.7237 (mtt90) REVERT: c 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7729 (p0) REVERT: d 193 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: e 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: e 197 ARG cc_start: 0.7647 (mtm180) cc_final: 0.7138 (mtt90) REVERT: f 197 ARG cc_start: 0.7566 (mtm180) cc_final: 0.7232 (mtt90) REVERT: f 200 ASP cc_start: 0.8098 (p0) cc_final: 0.7738 (p0) REVERT: g 29 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7581 (tpm170) REVERT: g 193 GLU cc_start: 0.7837 (OUTLIER) cc_final: 0.6962 (tm-30) REVERT: h 193 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.6940 (tm-30) REVERT: i 193 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7606 (tm-30) REVERT: j 147 ARG cc_start: 0.8109 (mtt90) cc_final: 0.7815 (mtt90) REVERT: j 197 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7230 (mtt90) REVERT: j 200 ASP cc_start: 0.8102 (p0) cc_final: 0.7741 (p0) REVERT: k 193 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: l 193 GLU cc_start: 0.8007 (OUTLIER) cc_final: 0.6908 (tm-30) REVERT: m 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: m 197 ARG cc_start: 0.7641 (mtm180) cc_final: 0.7140 (mtt90) REVERT: n 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7578 (tpm170) REVERT: n 144 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6754 (mm-30) REVERT: n 193 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: o 193 GLU cc_start: 0.8009 (OUTLIER) cc_final: 0.6942 (tm-30) REVERT: p 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8605 (ttpp) REVERT: p 197 ARG cc_start: 0.7639 (mtm180) cc_final: 0.7148 (mtt90) REVERT: q 193 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7613 (tm-30) REVERT: r 29 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7575 (tpm170) REVERT: r 144 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6768 (mm-30) REVERT: r 193 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.6982 (tm-30) REVERT: s 197 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7230 (mtt90) REVERT: s 200 ASP cc_start: 0.8118 (p0) cc_final: 0.7734 (p0) REVERT: t 29 ARG cc_start: 0.8502 (OUTLIER) cc_final: 0.7578 (tpm170) REVERT: t 144 GLU cc_start: 0.6987 (mm-30) cc_final: 0.6754 (mm-30) REVERT: t 193 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.6964 (tm-30) REVERT: u 193 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.6944 (tm-30) REVERT: v 147 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7803 (mtt90) REVERT: v 197 ARG cc_start: 0.7582 (mtm180) cc_final: 0.7231 (mtt90) REVERT: v 200 ASP cc_start: 0.8101 (p0) cc_final: 0.7737 (p0) REVERT: w 193 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7609 (tm-30) REVERT: x 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: x 197 ARG cc_start: 0.7639 (mtm180) cc_final: 0.7143 (mtt90) REVERT: x 200 ASP cc_start: 0.8017 (p0) cc_final: 0.7736 (p0) REVERT: y 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: y 197 ARG cc_start: 0.7642 (mtm180) cc_final: 0.7145 (mtt90) REVERT: z 197 ARG cc_start: 0.7556 (mtm180) cc_final: 0.7224 (mtt90) REVERT: z 200 ASP cc_start: 0.8100 (p0) cc_final: 0.7743 (p0) REVERT: 0 29 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.7581 (tpm170) REVERT: 0 144 GLU cc_start: 0.6983 (mm-30) cc_final: 0.6755 (mm-30) REVERT: 0 193 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.6980 (tm-30) REVERT: 1 193 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: 2 193 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7614 (tm-30) REVERT: 3 193 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7613 (tm-30) REVERT: 4 29 ARG cc_start: 0.8503 (OUTLIER) cc_final: 0.7567 (tpm170) REVERT: 4 193 GLU cc_start: 0.7825 (OUTLIER) cc_final: 0.6964 (tm-30) REVERT: 5 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8605 (ttpp) REVERT: 5 148 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7259 (mt-10) REVERT: 5 197 ARG cc_start: 0.7641 (mtm180) cc_final: 0.7145 (mtt90) REVERT: 5 200 ASP cc_start: 0.8017 (p0) cc_final: 0.7732 (p0) REVERT: 6 147 ARG cc_start: 0.8105 (mtt90) cc_final: 0.7807 (mtt90) REVERT: 6 197 ARG cc_start: 0.7546 (mtm180) cc_final: 0.7203 (mtt90) REVERT: 6 200 ASP cc_start: 0.8101 (p0) cc_final: 0.7737 (p0) REVERT: 7 193 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.6982 (tm-30) outliers start: 234 outliers final: 44 residues processed: 1618 average time/residue: 2.3765 time to fit residues: 5039.9475 Evaluate side-chains 1482 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 1377 time to evaluate : 10.487 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain E residue 13 GLU Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain M residue 13 GLU Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain e residue 13 GLU Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 13 GLU Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 13 GLU Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 148 GLU Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 193 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 0.5980 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 5.9990 chunk 1122 optimal weight: 9.9990 chunk 622 optimal weight: 10.0000 chunk 1286 optimal weight: 7.9990 chunk 1042 optimal weight: 0.8980 chunk 1 optimal weight: 1.9990 chunk 769 optimal weight: 5.9990 chunk 1353 optimal weight: 0.0570 chunk 380 optimal weight: 2.9990 overall best weight: 1.3102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN C 225 GLN E 155 GLN G 155 GLN G 225 GLN M 155 GLN N 225 GLN P 155 GLN R 225 GLN T 225 GLN X 155 GLN X 194 HIS a 225 GLN b 155 GLN e 155 GLN g 225 GLN m 155 GLN n 225 GLN p 155 GLN r 225 GLN t 225 GLN x 155 GLN x 194 HIS y 155 GLN 0 225 GLN 4 225 GLN 5 155 GLN 5 194 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.2033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 123960 Z= 0.150 Angle : 0.503 8.427 169080 Z= 0.259 Chirality : 0.041 0.141 19740 Planarity : 0.004 0.035 22140 Dihedral : 4.442 17.636 17400 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Rotamer: Outliers : 1.86 % Allowed : 8.99 % Favored : 89.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.06 (0.07), residues: 15720 helix: 2.23 (0.07), residues: 5460 sheet: 0.87 (0.08), residues: 4020 loop : 1.11 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP c 205 HIS 0.003 0.001 HIS T 194 PHE 0.015 0.002 PHE M 120 TYR 0.008 0.001 TYR X 123 ARG 0.005 0.000 ARG Y 117 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1643 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 1401 time to evaluate : 10.894 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8661 (tttt) REVERT: Z 193 GLU cc_start: 0.8061 (OUTLIER) cc_final: 0.6964 (tm-30) REVERT: A 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (ttpp) REVERT: A 148 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7233 (mt-10) REVERT: A 197 ARG cc_start: 0.7656 (mtm180) cc_final: 0.7381 (mtt90) REVERT: B 193 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7621 (tm-30) REVERT: C 29 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: C 144 GLU cc_start: 0.6964 (mm-30) cc_final: 0.6753 (mm-30) REVERT: C 193 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7023 (tm-30) REVERT: D 193 GLU cc_start: 0.7948 (tp30) cc_final: 0.7729 (tp30) REVERT: D 197 ARG cc_start: 0.7576 (mtm180) cc_final: 0.7266 (mtt90) REVERT: D 200 ASP cc_start: 0.8122 (p0) cc_final: 0.7727 (p0) REVERT: E 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: E 148 GLU cc_start: 0.7489 (OUTLIER) cc_final: 0.7238 (mt-10) REVERT: E 197 ARG cc_start: 0.7647 (mtm180) cc_final: 0.7378 (mtt90) REVERT: F 193 GLU cc_start: 0.7948 (tp30) cc_final: 0.7660 (tp30) REVERT: F 197 ARG cc_start: 0.7575 (mtm180) cc_final: 0.7312 (mtt180) REVERT: F 200 ASP cc_start: 0.8126 (p0) cc_final: 0.7739 (p0) REVERT: G 29 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: G 144 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6754 (mm-30) REVERT: G 193 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: H 109 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8662 (tttt) REVERT: H 193 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.6960 (tm-30) REVERT: I 193 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7618 (tm-30) REVERT: J 147 ARG cc_start: 0.8163 (mtt90) cc_final: 0.7833 (mtt90) REVERT: J 193 GLU cc_start: 0.7947 (tp30) cc_final: 0.7736 (tp30) REVERT: J 197 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7246 (mtt90) REVERT: J 200 ASP cc_start: 0.8114 (p0) cc_final: 0.7720 (p0) REVERT: K 193 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7599 (tm-30) REVERT: K 197 ARG cc_start: 0.7628 (mtm180) cc_final: 0.7384 (mtt180) REVERT: L 193 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.6956 (tm-30) REVERT: M 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8610 (ttpp) REVERT: M 148 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.7240 (mt-10) REVERT: M 197 ARG cc_start: 0.7656 (mtm180) cc_final: 0.7381 (mtt90) REVERT: N 29 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.7560 (tpm170) REVERT: N 144 GLU cc_start: 0.6965 (mm-30) cc_final: 0.6754 (mm-30) REVERT: N 193 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7022 (tm-30) REVERT: O 109 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8663 (tttt) REVERT: O 193 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.6958 (tm-30) REVERT: P 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8610 (ttpp) REVERT: P 197 ARG cc_start: 0.7647 (mtm180) cc_final: 0.7379 (mtt90) REVERT: Q 193 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7706 (tm-30) REVERT: R 29 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7572 (tpm170) REVERT: R 193 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7026 (tm-30) REVERT: S 147 ARG cc_start: 0.8168 (mtt90) cc_final: 0.7848 (mtt90) REVERT: S 193 GLU cc_start: 0.7950 (tp30) cc_final: 0.7664 (tp30) REVERT: S 197 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7312 (mtt180) REVERT: S 200 ASP cc_start: 0.8124 (p0) cc_final: 0.7737 (p0) REVERT: T 29 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.7576 (tpm170) REVERT: T 144 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6753 (mm-30) REVERT: T 193 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7044 (tm-30) REVERT: U 193 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.6958 (tm-30) REVERT: V 193 GLU cc_start: 0.7946 (tp30) cc_final: 0.7729 (tp30) REVERT: V 197 ARG cc_start: 0.7580 (mtm180) cc_final: 0.7265 (mtt90) REVERT: V 200 ASP cc_start: 0.8123 (p0) cc_final: 0.7732 (p0) REVERT: W 193 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7618 (tm-30) REVERT: X 110 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8601 (ttpp) REVERT: X 197 ARG cc_start: 0.7647 (mtm180) cc_final: 0.7371 (mtt90) REVERT: Y 193 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7618 (tm-30) REVERT: a 29 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.7573 (tpm170) REVERT: a 193 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7025 (tm-30) REVERT: b 110 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: b 197 ARG cc_start: 0.7648 (mtm180) cc_final: 0.7374 (mtt90) REVERT: c 193 GLU cc_start: 0.7946 (tp30) cc_final: 0.7727 (tp30) REVERT: c 197 ARG cc_start: 0.7577 (mtm180) cc_final: 0.7267 (mtt90) REVERT: c 200 ASP cc_start: 0.8123 (p0) cc_final: 0.7730 (p0) REVERT: d 109 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8665 (tttt) REVERT: d 193 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.6962 (tm-30) REVERT: e 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8609 (ttpp) REVERT: e 148 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.7239 (mt-10) REVERT: e 197 ARG cc_start: 0.7650 (mtm180) cc_final: 0.7376 (mtt90) REVERT: f 193 GLU cc_start: 0.7941 (tp30) cc_final: 0.7728 (tp30) REVERT: f 197 ARG cc_start: 0.7577 (mtm180) cc_final: 0.7265 (mtt90) REVERT: f 200 ASP cc_start: 0.8115 (p0) cc_final: 0.7710 (p0) REVERT: g 29 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: g 193 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7026 (tm-30) REVERT: h 193 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.6963 (tm-30) REVERT: i 193 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7623 (tm-30) REVERT: j 147 ARG cc_start: 0.8168 (mtt90) cc_final: 0.7848 (mtt90) REVERT: j 193 GLU cc_start: 0.7949 (tp30) cc_final: 0.7661 (tp30) REVERT: j 197 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7310 (mtt180) REVERT: j 200 ASP cc_start: 0.8118 (p0) cc_final: 0.7712 (p0) REVERT: k 193 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7621 (tm-30) REVERT: l 193 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: m 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8610 (ttpp) REVERT: m 148 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.7240 (mt-10) REVERT: m 197 ARG cc_start: 0.7655 (mtm180) cc_final: 0.7384 (mtt90) REVERT: n 29 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.7572 (tpm170) REVERT: n 144 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6754 (mm-30) REVERT: n 193 GLU cc_start: 0.7870 (OUTLIER) cc_final: 0.7027 (tm-30) REVERT: o 193 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.6960 (tm-30) REVERT: p 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: p 197 ARG cc_start: 0.7655 (mtm180) cc_final: 0.7380 (mtt90) REVERT: q 193 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7618 (tm-30) REVERT: r 29 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.7571 (tpm170) REVERT: r 144 GLU cc_start: 0.6970 (mm-30) cc_final: 0.6756 (mm-30) REVERT: r 193 GLU cc_start: 0.7856 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: s 193 GLU cc_start: 0.7948 (tp30) cc_final: 0.7660 (tp30) REVERT: s 197 ARG cc_start: 0.7575 (mtm180) cc_final: 0.7314 (mtt180) REVERT: s 200 ASP cc_start: 0.8127 (p0) cc_final: 0.7739 (p0) REVERT: t 29 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7569 (tpm170) REVERT: t 144 GLU cc_start: 0.6964 (mm-30) cc_final: 0.6755 (mm-30) REVERT: t 193 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7028 (tm-30) REVERT: u 109 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8663 (tttt) REVERT: u 193 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.6964 (tm-30) REVERT: v 147 ARG cc_start: 0.8156 (mtt90) cc_final: 0.7820 (mtt90) REVERT: v 193 GLU cc_start: 0.7940 (tp30) cc_final: 0.7644 (tp30) REVERT: v 197 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7354 (mtt180) REVERT: v 200 ASP cc_start: 0.8119 (p0) cc_final: 0.7710 (p0) REVERT: w 193 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7623 (tm-30) REVERT: x 110 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: x 197 ARG cc_start: 0.7658 (mtm180) cc_final: 0.7388 (mtt90) REVERT: x 200 ASP cc_start: 0.8018 (p0) cc_final: 0.7739 (p0) REVERT: y 110 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: y 197 ARG cc_start: 0.7656 (mtm180) cc_final: 0.7385 (mtt90) REVERT: z 193 GLU cc_start: 0.7952 (tp30) cc_final: 0.7734 (tp30) REVERT: z 197 ARG cc_start: 0.7571 (mtm180) cc_final: 0.7260 (mtt90) REVERT: z 200 ASP cc_start: 0.8104 (p0) cc_final: 0.7700 (p0) REVERT: 0 29 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.7571 (tpm170) REVERT: 0 144 GLU cc_start: 0.6968 (mm-30) cc_final: 0.6754 (mm-30) REVERT: 0 193 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: 1 193 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.6959 (tm-30) REVERT: 2 193 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7715 (tm-30) REVERT: 3 193 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7621 (tm-30) REVERT: 4 29 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.7559 (tpm170) REVERT: 4 193 GLU cc_start: 0.7872 (OUTLIER) cc_final: 0.7024 (tm-30) REVERT: 5 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8611 (ttpp) REVERT: 5 148 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7266 (mt-10) REVERT: 5 197 ARG cc_start: 0.7670 (mtm180) cc_final: 0.7396 (mtt90) REVERT: 5 200 ASP cc_start: 0.8016 (p0) cc_final: 0.7735 (p0) REVERT: 6 147 ARG cc_start: 0.8160 (mtt90) cc_final: 0.7833 (mtt90) REVERT: 6 193 GLU cc_start: 0.7944 (tp30) cc_final: 0.7733 (tp30) REVERT: 6 197 ARG cc_start: 0.7562 (mtm180) cc_final: 0.7247 (mtt90) REVERT: 6 200 ASP cc_start: 0.8118 (p0) cc_final: 0.7745 (p0) REVERT: 7 109 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8662 (tttt) REVERT: 7 193 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.6956 (tm-30) outliers start: 242 outliers final: 87 residues processed: 1583 average time/residue: 2.3262 time to fit residues: 4848.4157 Evaluate side-chains 1534 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 1375 time to evaluate : 10.476 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 148 GLU Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 13 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 13 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 148 GLU Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 3.9990 chunk 1357 optimal weight: 10.0000 chunk 298 optimal weight: 10.0000 chunk 885 optimal weight: 1.9990 chunk 372 optimal weight: 8.9990 chunk 1509 optimal weight: 0.9980 chunk 1252 optimal weight: 0.6980 chunk 698 optimal weight: 2.9990 chunk 125 optimal weight: 7.9990 chunk 499 optimal weight: 10.0000 chunk 792 optimal weight: 0.0170 overall best weight: 1.3422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN E 155 GLN G 155 GLN M 155 GLN P 155 GLN X 155 GLN b 155 GLN e 155 GLN m 155 GLN p 155 GLN x 155 GLN y 155 GLN 5 155 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8426 moved from start: 0.2060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 123960 Z= 0.150 Angle : 0.501 8.659 169080 Z= 0.259 Chirality : 0.041 0.142 19740 Planarity : 0.004 0.036 22140 Dihedral : 4.404 17.528 17400 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Rotamer: Outliers : 1.94 % Allowed : 9.09 % Favored : 88.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.09 (0.07), residues: 15720 helix: 2.25 (0.07), residues: 5460 sheet: 0.85 (0.08), residues: 4020 loop : 1.16 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP V 205 HIS 0.004 0.001 HIS z 30 PHE 0.015 0.002 PHE X 120 TYR 0.008 0.001 TYR X 123 ARG 0.005 0.000 ARG Y 117 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1672 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1420 time to evaluate : 10.701 Fit side-chains REVERT: Z 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8236 (mt0) REVERT: Z 193 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.6957 (tm-30) REVERT: A 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8605 (ttpp) REVERT: A 148 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7226 (mt-10) REVERT: A 197 ARG cc_start: 0.7667 (mtm180) cc_final: 0.7313 (mtt90) REVERT: B 29 ARG cc_start: 0.8319 (OUTLIER) cc_final: 0.7804 (tpm170) REVERT: B 193 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7761 (tm-30) REVERT: C 29 ARG cc_start: 0.8516 (OUTLIER) cc_final: 0.7562 (tpm170) REVERT: C 144 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6779 (mm-30) REVERT: C 193 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: D 147 ARG cc_start: 0.8051 (mtt90) cc_final: 0.7773 (mtt90) REVERT: D 193 GLU cc_start: 0.7957 (tp30) cc_final: 0.7714 (tp30) REVERT: D 197 ARG cc_start: 0.7612 (mtm180) cc_final: 0.7319 (mtt90) REVERT: D 200 ASP cc_start: 0.8115 (p0) cc_final: 0.7688 (p0) REVERT: E 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: E 148 GLU cc_start: 0.7485 (OUTLIER) cc_final: 0.7233 (mt-10) REVERT: E 197 ARG cc_start: 0.7663 (mtm180) cc_final: 0.7313 (mtt90) REVERT: F 147 ARG cc_start: 0.8052 (mtt90) cc_final: 0.7772 (mtt90) REVERT: F 193 GLU cc_start: 0.7932 (tp30) cc_final: 0.7699 (tp30) REVERT: F 197 ARG cc_start: 0.7590 (mtm180) cc_final: 0.7295 (mtt90) REVERT: F 200 ASP cc_start: 0.8117 (p0) cc_final: 0.7688 (p0) REVERT: G 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7562 (tpm170) REVERT: G 144 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6784 (mm-30) REVERT: G 193 GLU cc_start: 0.7858 (OUTLIER) cc_final: 0.7123 (tm-30) REVERT: G 197 ARG cc_start: 0.7554 (mtm-85) cc_final: 0.7168 (mtt90) REVERT: H 155 GLN cc_start: 0.8466 (mt0) cc_final: 0.8233 (mt0) REVERT: H 193 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.6956 (tm-30) REVERT: I 29 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7812 (tpm170) REVERT: I 193 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: J 193 GLU cc_start: 0.7938 (tp30) cc_final: 0.7703 (tp30) REVERT: J 197 ARG cc_start: 0.7604 (mtm180) cc_final: 0.7307 (mtt90) REVERT: J 200 ASP cc_start: 0.8101 (p0) cc_final: 0.7712 (p0) REVERT: K 193 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7739 (tm-30) REVERT: L 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8236 (mt0) REVERT: L 193 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.6952 (tm-30) REVERT: M 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8601 (ttpp) REVERT: M 148 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7257 (mt-10) REVERT: M 197 ARG cc_start: 0.7670 (mtm180) cc_final: 0.7314 (mtt90) REVERT: M 200 ASP cc_start: 0.7931 (OUTLIER) cc_final: 0.7602 (p0) REVERT: N 29 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7555 (tpm170) REVERT: N 144 GLU cc_start: 0.6996 (mm-30) cc_final: 0.6782 (mm-30) REVERT: N 193 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7038 (tm-30) REVERT: O 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8231 (mt0) REVERT: O 193 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.6954 (tm-30) REVERT: P 110 LYS cc_start: 0.8846 (OUTLIER) cc_final: 0.8607 (ttpp) REVERT: P 197 ARG cc_start: 0.7664 (mtm180) cc_final: 0.7317 (mtt90) REVERT: Q 29 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7811 (tpm170) REVERT: Q 193 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7764 (tm-30) REVERT: R 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7564 (tpm170) REVERT: R 193 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7042 (tm-30) REVERT: S 193 GLU cc_start: 0.7935 (tp30) cc_final: 0.7700 (tp30) REVERT: S 197 ARG cc_start: 0.7592 (mtm180) cc_final: 0.7293 (mtt90) REVERT: S 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7689 (p0) REVERT: T 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7565 (tpm170) REVERT: T 193 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7109 (tm-30) REVERT: T 197 ARG cc_start: 0.7553 (mtm-85) cc_final: 0.7151 (mtt90) REVERT: U 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8234 (mt0) REVERT: U 193 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.6955 (tm-30) REVERT: V 147 ARG cc_start: 0.8046 (mtt90) cc_final: 0.7775 (mtt90) REVERT: V 193 GLU cc_start: 0.7955 (tp30) cc_final: 0.7721 (tp30) REVERT: V 197 ARG cc_start: 0.7613 (mtm180) cc_final: 0.7319 (mtt90) REVERT: V 200 ASP cc_start: 0.8115 (p0) cc_final: 0.7691 (p0) REVERT: W 29 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.7811 (tpm170) REVERT: W 193 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: X 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8605 (ttpp) REVERT: X 197 ARG cc_start: 0.7656 (mtm180) cc_final: 0.7127 (mtt90) REVERT: X 200 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7596 (p0) REVERT: Y 29 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.7810 (tpm170) REVERT: Y 193 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7735 (tm-30) REVERT: a 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7562 (tpm170) REVERT: a 193 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: b 110 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: b 197 ARG cc_start: 0.7656 (mtm180) cc_final: 0.7235 (mtt90) REVERT: b 200 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7598 (p0) REVERT: c 147 ARG cc_start: 0.8051 (mtt90) cc_final: 0.7773 (mtt90) REVERT: c 193 GLU cc_start: 0.7953 (tp30) cc_final: 0.7719 (tp30) REVERT: c 197 ARG cc_start: 0.7612 (mtm180) cc_final: 0.7319 (mtt90) REVERT: c 200 ASP cc_start: 0.8114 (p0) cc_final: 0.7686 (p0) REVERT: d 155 GLN cc_start: 0.8466 (mt0) cc_final: 0.8235 (mt0) REVERT: d 193 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.6954 (tm-30) REVERT: e 110 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: e 148 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7233 (mt-10) REVERT: e 197 ARG cc_start: 0.7657 (mtm180) cc_final: 0.7234 (mtt90) REVERT: f 147 ARG cc_start: 0.8048 (mtt90) cc_final: 0.7771 (mtt90) REVERT: f 193 GLU cc_start: 0.7954 (tp30) cc_final: 0.7723 (tp30) REVERT: f 197 ARG cc_start: 0.7615 (mtm180) cc_final: 0.7312 (mtt90) REVERT: f 200 ASP cc_start: 0.8099 (p0) cc_final: 0.7701 (p0) REVERT: g 29 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.7560 (tpm170) REVERT: g 193 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7037 (tm-30) REVERT: h 109 LYS cc_start: 0.8879 (OUTLIER) cc_final: 0.8670 (tttt) REVERT: h 155 GLN cc_start: 0.8470 (mt0) cc_final: 0.8238 (mt0) REVERT: h 193 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.6959 (tm-30) REVERT: i 29 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7809 (tpm170) REVERT: i 193 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7587 (tm-30) REVERT: j 193 GLU cc_start: 0.7933 (tp30) cc_final: 0.7700 (tp30) REVERT: j 197 ARG cc_start: 0.7590 (mtm180) cc_final: 0.7293 (mtt90) REVERT: j 200 ASP cc_start: 0.8100 (p0) cc_final: 0.7701 (p0) REVERT: k 29 ARG cc_start: 0.8319 (OUTLIER) cc_final: 0.7808 (tpm170) REVERT: k 193 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7739 (tm-30) REVERT: l 109 LYS cc_start: 0.8880 (OUTLIER) cc_final: 0.8675 (tttt) REVERT: l 155 GLN cc_start: 0.8468 (mt0) cc_final: 0.8232 (mt0) REVERT: l 193 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: m 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8601 (ttpp) REVERT: m 148 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7255 (mt-10) REVERT: m 197 ARG cc_start: 0.7667 (mtm180) cc_final: 0.7319 (mtt90) REVERT: n 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7555 (tpm170) REVERT: n 144 GLU cc_start: 0.6996 (mm-30) cc_final: 0.6784 (mm-30) REVERT: n 193 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.7042 (tm-30) REVERT: o 155 GLN cc_start: 0.8465 (mt0) cc_final: 0.8231 (mt0) REVERT: o 193 GLU cc_start: 0.8049 (OUTLIER) cc_final: 0.6957 (tm-30) REVERT: p 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: p 197 ARG cc_start: 0.7666 (mtm180) cc_final: 0.7232 (mtt90) REVERT: q 29 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.7815 (tpm170) REVERT: q 193 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7737 (tm-30) REVERT: r 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7563 (tpm170) REVERT: r 144 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6792 (mm-30) REVERT: r 193 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7130 (tm-30) REVERT: r 197 ARG cc_start: 0.7575 (mtm-85) cc_final: 0.7189 (mtt90) REVERT: s 147 ARG cc_start: 0.8052 (mtt90) cc_final: 0.7776 (mtt90) REVERT: s 193 GLU cc_start: 0.7932 (tp30) cc_final: 0.7698 (tp30) REVERT: s 197 ARG cc_start: 0.7591 (mtm180) cc_final: 0.7296 (mtt90) REVERT: s 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7689 (p0) REVERT: t 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7561 (tpm170) REVERT: t 144 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6783 (mm-30) REVERT: t 193 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7038 (tm-30) REVERT: u 155 GLN cc_start: 0.8465 (mt0) cc_final: 0.8232 (mt0) REVERT: u 193 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: v 193 GLU cc_start: 0.7950 (tp30) cc_final: 0.7721 (tp30) REVERT: v 197 ARG cc_start: 0.7626 (mtm180) cc_final: 0.7379 (mtt180) REVERT: v 200 ASP cc_start: 0.8103 (p0) cc_final: 0.7697 (p0) REVERT: w 29 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7810 (tpm170) REVERT: w 193 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7588 (tm-30) REVERT: w 197 ARG cc_start: 0.7636 (mtm180) cc_final: 0.7434 (mtt180) REVERT: x 110 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8608 (ttpp) REVERT: x 197 ARG cc_start: 0.7675 (mtm180) cc_final: 0.7329 (mtt90) REVERT: x 200 ASP cc_start: 0.8029 (p0) cc_final: 0.7713 (p0) REVERT: y 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: y 197 ARG cc_start: 0.7665 (mtm180) cc_final: 0.7317 (mtt90) REVERT: z 147 ARG cc_start: 0.8051 (mtt90) cc_final: 0.7777 (mtt90) REVERT: z 193 GLU cc_start: 0.7941 (tp30) cc_final: 0.7707 (tp30) REVERT: z 197 ARG cc_start: 0.7591 (mtm180) cc_final: 0.7288 (mtt90) REVERT: z 200 ASP cc_start: 0.8101 (p0) cc_final: 0.7709 (p0) REVERT: 0 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7562 (tpm170) REVERT: 0 144 GLU cc_start: 0.6995 (mm-30) cc_final: 0.6783 (mm-30) REVERT: 0 193 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7125 (tm-30) REVERT: 0 197 ARG cc_start: 0.7572 (mtm-85) cc_final: 0.7183 (mtt90) REVERT: 1 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8230 (mt0) REVERT: 1 193 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.6961 (tm-30) REVERT: 2 29 ARG cc_start: 0.8324 (OUTLIER) cc_final: 0.7809 (tpm170) REVERT: 2 193 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7684 (tm-30) REVERT: 3 29 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7809 (tpm170) REVERT: 3 193 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7761 (tm-30) REVERT: 4 29 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7553 (tpm170) REVERT: 4 193 GLU cc_start: 0.7867 (OUTLIER) cc_final: 0.7039 (tm-30) REVERT: 5 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: 5 148 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7230 (mt-10) REVERT: 5 197 ARG cc_start: 0.7677 (mtm180) cc_final: 0.7140 (mtt90) REVERT: 5 200 ASP cc_start: 0.8025 (p0) cc_final: 0.7705 (p0) REVERT: 6 193 GLU cc_start: 0.7936 (tp30) cc_final: 0.7705 (tp30) REVERT: 6 197 ARG cc_start: 0.7603 (mtm180) cc_final: 0.7308 (mtt90) REVERT: 6 200 ASP cc_start: 0.8101 (p0) cc_final: 0.7695 (p0) REVERT: 7 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8235 (mt0) REVERT: 7 193 GLU cc_start: 0.8051 (OUTLIER) cc_final: 0.6951 (tm-30) outliers start: 252 outliers final: 91 residues processed: 1623 average time/residue: 2.3228 time to fit residues: 4962.7022 Evaluate side-chains 1573 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1400 time to evaluate : 10.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain E residue 13 GLU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain M residue 13 GLU Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 148 GLU Chi-restraints excluded: chain M residue 200 ASP Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 13 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 200 ASP Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 200 ASP Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 109 LYS Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 13 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 13 GLU Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 148 GLU Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 193 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 7.9990 chunk 170 optimal weight: 0.7980 chunk 859 optimal weight: 0.6980 chunk 1102 optimal weight: 4.9990 chunk 854 optimal weight: 0.0670 chunk 1270 optimal weight: 1.9990 chunk 842 optimal weight: 10.0000 chunk 1503 optimal weight: 10.0000 chunk 940 optimal weight: 0.4980 chunk 916 optimal weight: 6.9990 chunk 694 optimal weight: 3.9990 overall best weight: 0.8120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN E 155 GLN G 155 GLN M 155 GLN P 155 GLN X 155 GLN b 155 GLN e 155 GLN m 155 GLN p 155 GLN x 155 GLN y 155 GLN 5 155 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.2152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 123960 Z= 0.122 Angle : 0.477 8.991 169080 Z= 0.244 Chirality : 0.040 0.137 19740 Planarity : 0.004 0.030 22140 Dihedral : 4.192 16.687 17400 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.83 % Favored : 99.17 % Rotamer: Outliers : 1.72 % Allowed : 9.39 % Favored : 88.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.21 (0.07), residues: 15720 helix: 2.41 (0.07), residues: 5460 sheet: 0.83 (0.08), residues: 4020 loop : 1.23 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP Z 205 HIS 0.003 0.001 HIS k 30 PHE 0.012 0.001 PHE b 120 TYR 0.007 0.001 TYR X 123 ARG 0.003 0.000 ARG Y 117 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1653 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1429 time to evaluate : 10.716 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8629 (tttt) REVERT: Z 155 GLN cc_start: 0.8483 (mt0) cc_final: 0.8253 (mt0) REVERT: Z 193 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: A 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: A 148 GLU cc_start: 0.7468 (OUTLIER) cc_final: 0.7204 (mt-10) REVERT: A 197 ARG cc_start: 0.7722 (mtm180) cc_final: 0.7319 (mtt90) REVERT: B 29 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.7856 (tpm170) REVERT: B 193 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7680 (tm-30) REVERT: C 29 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.7576 (tpm170) REVERT: C 193 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7077 (tm-30) REVERT: C 197 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7242 (mtt90) REVERT: D 147 ARG cc_start: 0.8011 (mtt90) cc_final: 0.7750 (mtt90) REVERT: D 193 GLU cc_start: 0.7913 (tp30) cc_final: 0.7666 (tp30) REVERT: D 197 ARG cc_start: 0.7572 (mtm180) cc_final: 0.7319 (mtt90) REVERT: D 200 ASP cc_start: 0.8053 (p0) cc_final: 0.7605 (p0) REVERT: E 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8601 (ttpp) REVERT: E 197 ARG cc_start: 0.7721 (mtm180) cc_final: 0.7322 (mtt90) REVERT: F 147 ARG cc_start: 0.8004 (mtt90) cc_final: 0.7747 (mtt90) REVERT: F 193 GLU cc_start: 0.7907 (tp30) cc_final: 0.7661 (tp30) REVERT: F 197 ARG cc_start: 0.7571 (mtm180) cc_final: 0.7318 (mtt90) REVERT: F 200 ASP cc_start: 0.8065 (p0) cc_final: 0.7612 (p0) REVERT: G 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7577 (tpm170) REVERT: G 193 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7093 (tm-30) REVERT: G 197 ARG cc_start: 0.7617 (mtm-85) cc_final: 0.7202 (mtt90) REVERT: H 155 GLN cc_start: 0.8467 (mt0) cc_final: 0.8231 (mt0) REVERT: H 193 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.6939 (tm-30) REVERT: I 29 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.7854 (tpm170) REVERT: I 193 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7678 (tm-30) REVERT: J 193 GLU cc_start: 0.7913 (tp30) cc_final: 0.7663 (tp30) REVERT: J 197 ARG cc_start: 0.7553 (mtm180) cc_final: 0.7302 (mtt90) REVERT: J 200 ASP cc_start: 0.8055 (p0) cc_final: 0.7633 (p0) REVERT: K 193 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7744 (tm-30) REVERT: L 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8233 (mt0) REVERT: L 193 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.6935 (tm-30) REVERT: M 110 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8596 (ttpp) REVERT: M 197 ARG cc_start: 0.7721 (mtm180) cc_final: 0.7321 (mtt90) REVERT: N 29 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: N 193 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7076 (tm-30) REVERT: N 197 ARG cc_start: 0.7563 (mtm180) cc_final: 0.7241 (mtt90) REVERT: O 109 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8629 (tttt) REVERT: O 155 GLN cc_start: 0.8469 (mt0) cc_final: 0.8230 (mt0) REVERT: O 193 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.6936 (tm-30) REVERT: P 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: P 197 ARG cc_start: 0.7722 (mtm180) cc_final: 0.7327 (mtt90) REVERT: Q 29 ARG cc_start: 0.8313 (OUTLIER) cc_final: 0.7851 (tpm170) REVERT: Q 193 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7683 (tm-30) REVERT: R 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7576 (tpm170) REVERT: R 193 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7077 (tm-30) REVERT: R 197 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7238 (mtt90) REVERT: S 193 GLU cc_start: 0.7911 (tp30) cc_final: 0.7662 (tp30) REVERT: S 197 ARG cc_start: 0.7569 (mtm180) cc_final: 0.7317 (mtt90) REVERT: S 200 ASP cc_start: 0.8065 (p0) cc_final: 0.7615 (p0) REVERT: T 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7576 (tpm170) REVERT: T 193 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7105 (tm-30) REVERT: T 197 ARG cc_start: 0.7611 (mtm-85) cc_final: 0.7201 (mtt90) REVERT: U 155 GLN cc_start: 0.8483 (mt0) cc_final: 0.8250 (mt0) REVERT: U 193 GLU cc_start: 0.7978 (OUTLIER) cc_final: 0.6939 (tm-30) REVERT: V 147 ARG cc_start: 0.8009 (mtt90) cc_final: 0.7747 (mtt90) REVERT: V 193 GLU cc_start: 0.7913 (tp30) cc_final: 0.7661 (tp30) REVERT: V 197 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7324 (mtt90) REVERT: V 200 ASP cc_start: 0.8070 (p0) cc_final: 0.7615 (p0) REVERT: W 29 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7849 (tpm170) REVERT: W 193 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7680 (tm-30) REVERT: X 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: X 197 ARG cc_start: 0.7723 (mtm180) cc_final: 0.7324 (mtt90) REVERT: Y 29 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7851 (tpm170) REVERT: Y 193 GLU cc_start: 0.8170 (OUTLIER) cc_final: 0.7680 (tm-30) REVERT: a 29 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.7573 (tpm170) REVERT: a 193 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7078 (tm-30) REVERT: a 197 ARG cc_start: 0.7567 (mtm180) cc_final: 0.7237 (mtt90) REVERT: b 110 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: b 197 ARG cc_start: 0.7722 (mtm180) cc_final: 0.7324 (mtt90) REVERT: c 147 ARG cc_start: 0.8012 (mtt90) cc_final: 0.7752 (mtt90) REVERT: c 193 GLU cc_start: 0.7913 (tp30) cc_final: 0.7661 (tp30) REVERT: c 197 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7325 (mtt90) REVERT: c 200 ASP cc_start: 0.8067 (p0) cc_final: 0.7611 (p0) REVERT: d 109 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8628 (tttt) REVERT: d 155 GLN cc_start: 0.8482 (mt0) cc_final: 0.8251 (mt0) REVERT: d 193 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.6951 (tm-30) REVERT: e 110 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: e 197 ARG cc_start: 0.7723 (mtm180) cc_final: 0.7322 (mtt90) REVERT: f 147 ARG cc_start: 0.8010 (mtt90) cc_final: 0.7751 (mtt90) REVERT: f 193 GLU cc_start: 0.7910 (tp30) cc_final: 0.7661 (tp30) REVERT: f 197 ARG cc_start: 0.7568 (mtm180) cc_final: 0.7317 (mtt90) REVERT: f 200 ASP cc_start: 0.8052 (p0) cc_final: 0.7619 (p0) REVERT: g 29 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7577 (tpm170) REVERT: g 193 GLU cc_start: 0.7839 (OUTLIER) cc_final: 0.7074 (tm-30) REVERT: g 197 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7236 (mtt90) REVERT: h 155 GLN cc_start: 0.8483 (mt0) cc_final: 0.8252 (mt0) REVERT: h 193 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.6943 (tm-30) REVERT: i 29 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7848 (tpm170) REVERT: i 193 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7661 (tm-30) REVERT: j 193 GLU cc_start: 0.7919 (tp30) cc_final: 0.7675 (tp30) REVERT: j 197 ARG cc_start: 0.7570 (mtm180) cc_final: 0.7316 (mtt90) REVERT: j 200 ASP cc_start: 0.8052 (p0) cc_final: 0.7622 (p0) REVERT: k 29 ARG cc_start: 0.8316 (OUTLIER) cc_final: 0.7853 (tpm170) REVERT: k 193 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7556 (tm-30) REVERT: l 155 GLN cc_start: 0.8482 (mt0) cc_final: 0.8247 (mt0) REVERT: l 193 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.6945 (tm-30) REVERT: m 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8597 (ttpp) REVERT: m 197 ARG cc_start: 0.7724 (mtm180) cc_final: 0.7323 (mtt90) REVERT: n 29 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: n 193 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7078 (tm-30) REVERT: n 197 ARG cc_start: 0.7562 (mtm180) cc_final: 0.7232 (mtt90) REVERT: o 155 GLN cc_start: 0.8480 (mt0) cc_final: 0.8246 (mt0) REVERT: o 193 GLU cc_start: 0.7976 (OUTLIER) cc_final: 0.6939 (tm-30) REVERT: p 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8602 (ttpp) REVERT: p 197 ARG cc_start: 0.7721 (mtm180) cc_final: 0.7324 (mtt90) REVERT: q 29 ARG cc_start: 0.8313 (OUTLIER) cc_final: 0.7850 (tpm170) REVERT: q 193 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7552 (tm-30) REVERT: r 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7576 (tpm170) REVERT: r 193 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7031 (tm-30) REVERT: r 197 ARG cc_start: 0.7615 (mtm-85) cc_final: 0.7201 (mtt90) REVERT: s 147 ARG cc_start: 0.8014 (mtt90) cc_final: 0.7749 (mtt90) REVERT: s 193 GLU cc_start: 0.7908 (tp30) cc_final: 0.7661 (tp30) REVERT: s 197 ARG cc_start: 0.7571 (mtm180) cc_final: 0.7317 (mtt90) REVERT: s 200 ASP cc_start: 0.8066 (p0) cc_final: 0.7611 (p0) REVERT: t 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7577 (tpm170) REVERT: t 193 GLU cc_start: 0.7842 (OUTLIER) cc_final: 0.7079 (tm-30) REVERT: t 197 ARG cc_start: 0.7567 (mtm180) cc_final: 0.7246 (mtt90) REVERT: u 109 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8632 (tttt) REVERT: u 155 GLN cc_start: 0.8482 (mt0) cc_final: 0.8247 (mt0) REVERT: u 193 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: v 193 GLU cc_start: 0.7916 (tp30) cc_final: 0.7672 (tp30) REVERT: v 200 ASP cc_start: 0.8053 (p0) cc_final: 0.7616 (p0) REVERT: w 29 ARG cc_start: 0.8313 (OUTLIER) cc_final: 0.7850 (tpm170) REVERT: w 193 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7689 (tm-30) REVERT: x 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: x 197 ARG cc_start: 0.7719 (mtm180) cc_final: 0.7325 (mtt90) REVERT: x 200 ASP cc_start: 0.7984 (p0) cc_final: 0.7657 (p0) REVERT: y 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8599 (ttpp) REVERT: y 197 ARG cc_start: 0.7725 (mtm180) cc_final: 0.7327 (mtt90) REVERT: z 147 ARG cc_start: 0.8013 (mtt90) cc_final: 0.7753 (mtt90) REVERT: z 193 GLU cc_start: 0.7930 (tp30) cc_final: 0.7669 (tp30) REVERT: z 197 ARG cc_start: 0.7561 (mtm180) cc_final: 0.7312 (mtt90) REVERT: z 200 ASP cc_start: 0.8055 (p0) cc_final: 0.7627 (p0) REVERT: 0 29 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7573 (tpm170) REVERT: 0 193 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.7030 (tm-30) REVERT: 0 197 ARG cc_start: 0.7612 (mtm-85) cc_final: 0.7200 (mtt90) REVERT: 1 155 GLN cc_start: 0.8480 (mt0) cc_final: 0.8245 (mt0) REVERT: 1 193 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.6948 (tm-30) REVERT: 2 29 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7849 (tpm170) REVERT: 2 193 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7721 (tm-30) REVERT: 3 29 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7848 (tpm170) REVERT: 3 193 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7713 (tm-30) REVERT: 3 197 ARG cc_start: 0.7573 (mtm180) cc_final: 0.7363 (mtt180) REVERT: 4 29 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7570 (tpm170) REVERT: 4 193 GLU cc_start: 0.7840 (OUTLIER) cc_final: 0.7074 (tm-30) REVERT: 4 197 ARG cc_start: 0.7564 (mtm180) cc_final: 0.7241 (mtt90) REVERT: 5 110 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8600 (ttpp) REVERT: 5 197 ARG cc_start: 0.7719 (mtm180) cc_final: 0.7322 (mtt90) REVERT: 5 200 ASP cc_start: 0.7982 (p0) cc_final: 0.7652 (p0) REVERT: 6 193 GLU cc_start: 0.7911 (tp30) cc_final: 0.7661 (tp30) REVERT: 6 197 ARG cc_start: 0.7557 (mtm180) cc_final: 0.7302 (mtt90) REVERT: 6 200 ASP cc_start: 0.8053 (p0) cc_final: 0.7620 (p0) REVERT: 7 109 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8628 (tttt) REVERT: 7 155 GLN cc_start: 0.8481 (mt0) cc_final: 0.8252 (mt0) REVERT: 7 193 GLU cc_start: 0.7977 (OUTLIER) cc_final: 0.6938 (tm-30) outliers start: 224 outliers final: 89 residues processed: 1608 average time/residue: 2.3896 time to fit residues: 5036.5431 Evaluate side-chains 1559 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 1393 time to evaluate : 10.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain E residue 13 GLU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 232 ILE Chi-restraints excluded: chain M residue 13 GLU Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 13 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 13 GLU Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain m residue 13 GLU Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain o residue 232 ILE Chi-restraints excluded: chain p residue 13 GLU Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 13 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 13 GLU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 1 residue 232 ILE Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 13 GLU Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 10.0000 chunk 600 optimal weight: 8.9990 chunk 898 optimal weight: 6.9990 chunk 452 optimal weight: 6.9990 chunk 295 optimal weight: 7.9990 chunk 291 optimal weight: 3.9990 chunk 955 optimal weight: 7.9990 chunk 1024 optimal weight: 8.9990 chunk 743 optimal weight: 8.9990 chunk 140 optimal weight: 6.9990 chunk 1181 optimal weight: 0.9980 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN A 196 ASN E 155 GLN E 196 ASN G 155 GLN M 155 GLN M 196 ASN P 155 GLN P 196 ASN X 155 GLN X 196 ASN b 155 GLN b 196 ASN e 155 GLN e 196 ASN m 155 GLN m 196 ASN p 155 GLN p 196 ASN x 155 GLN x 196 ASN y 155 GLN y 196 ASN 5 155 GLN 5 196 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.2050 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.046 123960 Z= 0.388 Angle : 0.687 9.105 169080 Z= 0.365 Chirality : 0.049 0.155 19740 Planarity : 0.006 0.066 22140 Dihedral : 5.135 20.798 17400 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 4.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 2.07 % Allowed : 9.35 % Favored : 88.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.07), residues: 15720 helix: 1.66 (0.07), residues: 5400 sheet: 0.84 (0.08), residues: 4020 loop : 0.94 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP w 16 HIS 0.008 0.002 HIS S 194 PHE 0.024 0.004 PHE E 120 TYR 0.012 0.003 TYR E 5 ARG 0.010 0.001 ARG Y 117 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1684 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1415 time to evaluate : 10.782 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8670 (tttt) REVERT: Z 193 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7134 (tm-30) REVERT: A 110 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8617 (ttpp) REVERT: A 148 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7322 (mt-10) REVERT: A 197 ARG cc_start: 0.7751 (mtm180) cc_final: 0.7432 (mtt90) REVERT: B 29 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7755 (tpm170) REVERT: B 193 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7602 (tm-30) REVERT: B 215 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8695 (pp) REVERT: C 29 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7601 (tpm170) REVERT: C 193 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7100 (tm-30) REVERT: D 193 GLU cc_start: 0.7962 (tp30) cc_final: 0.7738 (tp30) REVERT: D 197 ARG cc_start: 0.7742 (mtm180) cc_final: 0.7354 (mtt90) REVERT: E 110 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8617 (ttpp) REVERT: E 148 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7328 (mt-10) REVERT: E 197 ARG cc_start: 0.7753 (mtm180) cc_final: 0.7431 (mtt90) REVERT: F 147 ARG cc_start: 0.8013 (mtt90) cc_final: 0.7671 (mtt90) REVERT: F 193 GLU cc_start: 0.7945 (tp30) cc_final: 0.7732 (tp30) REVERT: F 197 ARG cc_start: 0.7765 (mtm180) cc_final: 0.7428 (mtt90) REVERT: G 29 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.7549 (tpm170) REVERT: G 193 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: H 109 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8674 (tttt) REVERT: H 193 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7130 (tm-30) REVERT: I 29 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7753 (tpm170) REVERT: I 193 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7577 (tm-30) REVERT: I 215 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8695 (pp) REVERT: J 193 GLU cc_start: 0.7963 (tp30) cc_final: 0.7743 (tp30) REVERT: J 197 ARG cc_start: 0.7742 (mtm180) cc_final: 0.7246 (mtt90) REVERT: K 193 GLU cc_start: 0.8250 (OUTLIER) cc_final: 0.7536 (tm-30) REVERT: K 197 ARG cc_start: 0.7968 (mtt180) cc_final: 0.7720 (mtt180) REVERT: K 215 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8696 (pp) REVERT: L 193 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7127 (tm-30) REVERT: M 110 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8615 (ttpp) REVERT: M 148 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7326 (mt-10) REVERT: M 197 ARG cc_start: 0.7748 (mtm180) cc_final: 0.7434 (mtt90) REVERT: N 29 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.7545 (tpm170) REVERT: N 193 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7079 (tm-30) REVERT: O 109 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8670 (tttt) REVERT: O 193 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7128 (tm-30) REVERT: P 110 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8619 (ttpp) REVERT: P 148 GLU cc_start: 0.7552 (OUTLIER) cc_final: 0.7319 (mt-10) REVERT: P 197 ARG cc_start: 0.7752 (mtm180) cc_final: 0.7436 (mtt90) REVERT: Q 29 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7757 (tpm170) REVERT: Q 193 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7601 (tm-30) REVERT: Q 215 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8693 (pp) REVERT: R 29 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.7549 (tpm170) REVERT: R 193 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7098 (tm-30) REVERT: S 193 GLU cc_start: 0.7949 (tp30) cc_final: 0.7732 (tp30) REVERT: S 197 ARG cc_start: 0.7764 (mtm180) cc_final: 0.7429 (mtt90) REVERT: T 29 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.7538 (tpm170) REVERT: T 193 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7136 (tm-30) REVERT: U 193 GLU cc_start: 0.8167 (OUTLIER) cc_final: 0.7132 (tm-30) REVERT: V 193 GLU cc_start: 0.7962 (tp30) cc_final: 0.7748 (tp30) REVERT: V 197 ARG cc_start: 0.7744 (mtm180) cc_final: 0.7418 (mtt90) REVERT: W 29 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.7753 (tpm170) REVERT: W 193 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7582 (tm-30) REVERT: W 215 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8695 (pp) REVERT: X 110 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8616 (ttpp) REVERT: X 148 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7319 (mt-10) REVERT: X 197 ARG cc_start: 0.7753 (mtm180) cc_final: 0.7435 (mtt90) REVERT: Y 29 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7752 (tpm170) REVERT: Y 193 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7582 (tm-30) REVERT: Y 215 LEU cc_start: 0.9199 (OUTLIER) cc_final: 0.8695 (pp) REVERT: a 29 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.7549 (tpm170) REVERT: a 193 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: b 110 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8618 (ttpp) REVERT: b 148 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7320 (mt-10) REVERT: b 197 ARG cc_start: 0.7751 (mtm180) cc_final: 0.7432 (mtt90) REVERT: c 193 GLU cc_start: 0.7962 (tp30) cc_final: 0.7738 (tp30) REVERT: c 197 ARG cc_start: 0.7766 (mtm180) cc_final: 0.7376 (mtt90) REVERT: d 109 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8669 (tttt) REVERT: d 193 GLU cc_start: 0.8165 (OUTLIER) cc_final: 0.7132 (tm-30) REVERT: e 110 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8619 (ttpp) REVERT: e 148 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.7326 (mt-10) REVERT: e 197 ARG cc_start: 0.7751 (mtm180) cc_final: 0.7434 (mtt90) REVERT: f 193 GLU cc_start: 0.7963 (tp30) cc_final: 0.7741 (tp30) REVERT: f 197 ARG cc_start: 0.7743 (mtm180) cc_final: 0.7356 (mtt90) REVERT: g 29 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.7548 (tpm170) REVERT: g 193 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7081 (tm-30) REVERT: h 109 LYS cc_start: 0.8887 (OUTLIER) cc_final: 0.8677 (tttt) REVERT: h 193 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7128 (tm-30) REVERT: i 29 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7754 (tpm170) REVERT: i 193 GLU cc_start: 0.8234 (OUTLIER) cc_final: 0.7511 (tm-30) REVERT: i 197 ARG cc_start: 0.7964 (mtt180) cc_final: 0.7718 (mtt180) REVERT: i 215 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8694 (pp) REVERT: j 193 GLU cc_start: 0.7964 (tp30) cc_final: 0.7747 (tp30) REVERT: j 197 ARG cc_start: 0.7766 (mtm180) cc_final: 0.7430 (mtt90) REVERT: k 29 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7762 (tpm170) REVERT: k 193 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7580 (tm-30) REVERT: k 215 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8692 (pp) REVERT: l 109 LYS cc_start: 0.8885 (OUTLIER) cc_final: 0.8680 (tttt) REVERT: l 193 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7130 (tm-30) REVERT: m 110 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: m 148 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7326 (mt-10) REVERT: m 197 ARG cc_start: 0.7754 (mtm180) cc_final: 0.7434 (mtt90) REVERT: n 29 ARG cc_start: 0.8538 (OUTLIER) cc_final: 0.7544 (tpm170) REVERT: n 193 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: o 193 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7128 (tm-30) REVERT: p 110 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8619 (ttpp) REVERT: p 148 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7322 (mt-10) REVERT: p 197 ARG cc_start: 0.7752 (mtm180) cc_final: 0.7435 (mtt90) REVERT: q 29 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7756 (tpm170) REVERT: q 193 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7581 (tm-30) REVERT: q 215 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8694 (pp) REVERT: r 29 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7601 (tpm170) REVERT: r 193 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7103 (tm-30) REVERT: s 193 GLU cc_start: 0.7945 (tp30) cc_final: 0.7729 (tp30) REVERT: s 197 ARG cc_start: 0.7766 (mtm180) cc_final: 0.7430 (mtt90) REVERT: t 29 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.7547 (tpm170) REVERT: t 193 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7103 (tm-30) REVERT: u 109 LYS cc_start: 0.8886 (OUTLIER) cc_final: 0.8672 (tttt) REVERT: u 193 GLU cc_start: 0.8168 (OUTLIER) cc_final: 0.7133 (tm-30) REVERT: v 193 GLU cc_start: 0.7955 (tp30) cc_final: 0.7737 (tp30) REVERT: w 29 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7752 (tpm170) REVERT: w 105 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8510 (mtmm) REVERT: w 193 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7593 (tm-30) REVERT: w 215 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8696 (pp) REVERT: x 110 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8617 (ttpp) REVERT: x 148 GLU cc_start: 0.7551 (OUTLIER) cc_final: 0.7321 (mt-10) REVERT: x 197 ARG cc_start: 0.7752 (mtm180) cc_final: 0.7436 (mtt90) REVERT: x 200 ASP cc_start: 0.8162 (p0) cc_final: 0.7903 (p0) REVERT: y 110 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8619 (ttpp) REVERT: y 148 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7327 (mt-10) REVERT: y 197 ARG cc_start: 0.7753 (mtm180) cc_final: 0.7436 (mtt90) REVERT: z 193 GLU cc_start: 0.7966 (tp30) cc_final: 0.7741 (tp30) REVERT: z 197 ARG cc_start: 0.7736 (mtm180) cc_final: 0.7407 (mtt90) REVERT: 0 29 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.7547 (tpm170) REVERT: 0 193 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7065 (tm-30) REVERT: 1 193 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7129 (tm-30) REVERT: 2 29 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.7755 (tpm170) REVERT: 2 193 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7533 (tm-30) REVERT: 2 197 ARG cc_start: 0.7983 (mtt180) cc_final: 0.7741 (mtt180) REVERT: 2 215 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8694 (pp) REVERT: 3 29 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.7754 (tpm170) REVERT: 3 193 GLU cc_start: 0.8218 (OUTLIER) cc_final: 0.7636 (tm-30) REVERT: 3 197 ARG cc_start: 0.7852 (mtm180) cc_final: 0.7403 (mtt180) REVERT: 3 215 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8692 (pp) REVERT: 4 29 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.7608 (tpm170) REVERT: 4 193 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7100 (tm-30) REVERT: 5 110 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8615 (ttpp) REVERT: 5 197 ARG cc_start: 0.7748 (mtm180) cc_final: 0.7436 (mtt90) REVERT: 5 200 ASP cc_start: 0.8158 (p0) cc_final: 0.7904 (p0) REVERT: 6 193 GLU cc_start: 0.7960 (tp30) cc_final: 0.7741 (tp30) REVERT: 6 197 ARG cc_start: 0.7743 (mtm180) cc_final: 0.7244 (mtt90) REVERT: 7 109 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8668 (tttt) REVERT: 7 193 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7131 (tm-30) outliers start: 269 outliers final: 114 residues processed: 1618 average time/residue: 2.3710 time to fit residues: 5043.3245 Evaluate side-chains 1631 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1414 time to evaluate : 10.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain Z residue 232 ILE Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain B residue 215 LEU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 200 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain I residue 215 LEU Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain K residue 215 LEU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 232 ILE Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 148 GLU Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain O residue 232 ILE Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 148 GLU Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain Q residue 215 LEU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 200 ASP Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain V residue 63 ASN Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 200 ASP Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain W residue 215 LEU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 148 GLU Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain Y residue 215 LEU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 63 ASN Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain d residue 232 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 63 ASN Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain f residue 200 ASP Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 232 ILE Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain j residue 63 ASN Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain j residue 200 ASP Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain k residue 215 LEU Chi-restraints excluded: chain l residue 109 LYS Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain l residue 232 ILE Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain o residue 232 ILE Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 148 GLU Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain q residue 215 LEU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 63 ASN Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain s residue 200 ASP Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain u residue 232 ILE Chi-restraints excluded: chain v residue 63 ASN Chi-restraints excluded: chain v residue 200 ASP Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 105 LYS Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain w residue 215 LEU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 148 GLU Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain z residue 200 ASP Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 1 residue 232 ILE Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 2 residue 215 LEU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 3 residue 215 LEU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 63 ASN Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 6 residue 200 ASP Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Chi-restraints excluded: chain 7 residue 232 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 0.8980 chunk 1440 optimal weight: 3.9990 chunk 1314 optimal weight: 0.0040 chunk 1401 optimal weight: 9.9990 chunk 843 optimal weight: 4.9990 chunk 610 optimal weight: 5.9990 chunk 1100 optimal weight: 6.9990 chunk 429 optimal weight: 7.9990 chunk 1266 optimal weight: 8.9990 chunk 1325 optimal weight: 0.0270 chunk 1396 optimal weight: 6.9990 overall best weight: 1.9854 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 ASN A 155 GLN C 155 GLN E 137 ASN E 155 GLN E 196 ASN G 155 GLN M 137 ASN M 155 GLN M 196 ASN N 155 GLN P 137 ASN P 155 GLN P 196 ASN T 155 GLN X 137 ASN X 155 GLN a 155 GLN b 137 ASN b 155 GLN b 196 ASN e 137 ASN e 155 GLN e 196 ASN g 155 GLN m 137 ASN m 155 GLN m 196 ASN n 155 GLN p 137 ASN p 155 GLN p 196 ASN r 155 GLN t 155 GLN x 137 ASN x 155 GLN x 196 ASN y 137 ASN y 155 GLN y 196 ASN 0 155 GLN 5 137 ASN 5 155 GLN 5 196 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.2072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 123960 Z= 0.193 Angle : 0.542 9.186 169080 Z= 0.282 Chirality : 0.042 0.144 19740 Planarity : 0.004 0.047 22140 Dihedral : 4.704 18.998 17400 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 1.77 % Allowed : 9.98 % Favored : 88.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.86 (0.07), residues: 15720 helix: 1.97 (0.07), residues: 5460 sheet: 0.85 (0.08), residues: 4020 loop : 1.02 (0.08), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP V 205 HIS 0.004 0.001 HIS k 30 PHE 0.017 0.002 PHE x 120 TYR 0.008 0.001 TYR E 123 ARG 0.005 0.001 ARG Y 117 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1643 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1413 time to evaluate : 10.794 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8647 (tttt) REVERT: Z 193 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: A 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8611 (ttpp) REVERT: A 148 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.7232 (mt-10) REVERT: A 197 ARG cc_start: 0.7536 (mtm180) cc_final: 0.7267 (mtt90) REVERT: B 29 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7782 (tpm170) REVERT: B 193 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7617 (tm-30) REVERT: C 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7598 (tpm170) REVERT: C 193 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7060 (tm-30) REVERT: D 147 ARG cc_start: 0.7962 (mtt90) cc_final: 0.7723 (mtt90) REVERT: D 193 GLU cc_start: 0.7915 (tp30) cc_final: 0.7697 (tp30) REVERT: D 197 ARG cc_start: 0.7673 (mtm180) cc_final: 0.7395 (mtt180) REVERT: E 110 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: E 148 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7266 (mt-10) REVERT: E 197 ARG cc_start: 0.7537 (mtm180) cc_final: 0.7270 (mtt90) REVERT: F 147 ARG cc_start: 0.8040 (mtt90) cc_final: 0.7751 (mtt90) REVERT: F 193 GLU cc_start: 0.7916 (tp30) cc_final: 0.7699 (tp30) REVERT: F 197 ARG cc_start: 0.7672 (mtm180) cc_final: 0.7395 (mtt180) REVERT: G 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7604 (tpm170) REVERT: G 193 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7029 (tm-30) REVERT: H 109 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8653 (tttt) REVERT: H 193 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: I 29 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7731 (tpm170) REVERT: I 193 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7611 (tm-30) REVERT: J 147 ARG cc_start: 0.8005 (mtt90) cc_final: 0.7746 (mtt90) REVERT: J 193 GLU cc_start: 0.7912 (tp30) cc_final: 0.7694 (tp30) REVERT: J 197 ARG cc_start: 0.7672 (mtm180) cc_final: 0.7391 (mtt180) REVERT: K 193 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7778 (tm-30) REVERT: L 193 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7015 (tm-30) REVERT: M 110 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8612 (ttpp) REVERT: M 148 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.7267 (mt-10) REVERT: M 197 ARG cc_start: 0.7536 (mtm180) cc_final: 0.7269 (mtt90) REVERT: N 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7599 (tpm170) REVERT: N 193 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: O 109 LYS cc_start: 0.8864 (OUTLIER) cc_final: 0.8651 (tttt) REVERT: O 193 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: P 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: P 148 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7268 (mt-10) REVERT: P 197 ARG cc_start: 0.7540 (mtm180) cc_final: 0.7274 (mtt90) REVERT: Q 29 ARG cc_start: 0.8342 (OUTLIER) cc_final: 0.7783 (tpm170) REVERT: Q 193 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7614 (tm-30) REVERT: R 29 ARG cc_start: 0.8512 (OUTLIER) cc_final: 0.7604 (tpm170) REVERT: R 193 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: S 147 ARG cc_start: 0.8000 (mtt90) cc_final: 0.7742 (mtt90) REVERT: S 193 GLU cc_start: 0.7917 (tp30) cc_final: 0.7700 (tp30) REVERT: S 197 ARG cc_start: 0.7671 (mtm180) cc_final: 0.7394 (mtt180) REVERT: T 29 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7603 (tpm170) REVERT: T 193 GLU cc_start: 0.7883 (OUTLIER) cc_final: 0.7031 (tm-30) REVERT: U 193 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: V 147 ARG cc_start: 0.7958 (mtt90) cc_final: 0.7719 (mtt90) REVERT: V 193 GLU cc_start: 0.7920 (tp30) cc_final: 0.7702 (tp30) REVERT: V 197 ARG cc_start: 0.7675 (mtm180) cc_final: 0.7398 (mtt180) REVERT: W 29 ARG cc_start: 0.8329 (OUTLIER) cc_final: 0.7774 (tpm170) REVERT: W 193 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: X 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: X 148 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7238 (mt-10) REVERT: X 197 ARG cc_start: 0.7537 (mtm180) cc_final: 0.7271 (mtt90) REVERT: Y 29 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7782 (tpm170) REVERT: Y 193 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: a 29 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7601 (tpm170) REVERT: a 193 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: b 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8604 (ttpp) REVERT: b 148 GLU cc_start: 0.7504 (OUTLIER) cc_final: 0.7246 (mt-10) REVERT: b 197 ARG cc_start: 0.7537 (mtm180) cc_final: 0.7270 (mtt90) REVERT: c 147 ARG cc_start: 0.7963 (mtt90) cc_final: 0.7724 (mtt90) REVERT: c 193 GLU cc_start: 0.7920 (tp30) cc_final: 0.7702 (tp30) REVERT: c 197 ARG cc_start: 0.7674 (mtm180) cc_final: 0.7400 (mtt180) REVERT: d 109 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8648 (tttt) REVERT: d 193 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: e 110 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8606 (ttpp) REVERT: e 148 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7264 (mt-10) REVERT: e 197 ARG cc_start: 0.7538 (mtm180) cc_final: 0.7270 (mtt90) REVERT: f 147 ARG cc_start: 0.7961 (mtt90) cc_final: 0.7721 (mtt90) REVERT: f 193 GLU cc_start: 0.7915 (tp30) cc_final: 0.7700 (tp30) REVERT: f 197 ARG cc_start: 0.7672 (mtm180) cc_final: 0.7393 (mtt180) REVERT: g 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7604 (tpm170) REVERT: g 193 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7061 (tm-30) REVERT: h 109 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8656 (tttt) REVERT: h 193 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7013 (tm-30) REVERT: i 29 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7780 (tpm170) REVERT: i 193 GLU cc_start: 0.8189 (OUTLIER) cc_final: 0.7586 (tm-30) REVERT: j 147 ARG cc_start: 0.8001 (mtt90) cc_final: 0.7739 (mtt90) REVERT: j 193 GLU cc_start: 0.7917 (tp30) cc_final: 0.7700 (tp30) REVERT: j 197 ARG cc_start: 0.7671 (mtm180) cc_final: 0.7396 (mtt180) REVERT: k 29 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.7785 (tpm170) REVERT: k 193 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: l 109 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8656 (tttt) REVERT: l 193 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7016 (tm-30) REVERT: m 110 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8603 (ttpp) REVERT: m 148 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.7267 (mt-10) REVERT: m 197 ARG cc_start: 0.7538 (mtm180) cc_final: 0.7273 (mtt90) REVERT: n 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7598 (tpm170) REVERT: n 193 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7063 (tm-30) REVERT: o 193 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7022 (tm-30) REVERT: p 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8609 (ttpp) REVERT: p 148 GLU cc_start: 0.7503 (OUTLIER) cc_final: 0.7242 (mt-10) REVERT: p 197 ARG cc_start: 0.7537 (mtm180) cc_final: 0.7271 (mtt90) REVERT: q 29 ARG cc_start: 0.8342 (OUTLIER) cc_final: 0.7782 (tpm170) REVERT: q 193 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: r 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7599 (tpm170) REVERT: r 193 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7033 (tm-30) REVERT: s 147 ARG cc_start: 0.7959 (mtt90) cc_final: 0.7727 (mtt90) REVERT: s 193 GLU cc_start: 0.7915 (tp30) cc_final: 0.7697 (tp30) REVERT: s 197 ARG cc_start: 0.7674 (mtm180) cc_final: 0.7394 (mtt180) REVERT: t 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7603 (tpm170) REVERT: t 193 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7060 (tm-30) REVERT: u 109 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8653 (tttt) REVERT: u 193 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7023 (tm-30) REVERT: v 147 ARG cc_start: 0.8004 (mtt90) cc_final: 0.7745 (mtt90) REVERT: v 193 GLU cc_start: 0.7901 (tp30) cc_final: 0.7679 (tp30) REVERT: w 29 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7782 (tpm170) REVERT: w 193 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7683 (tm-30) REVERT: x 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: x 148 GLU cc_start: 0.7503 (OUTLIER) cc_final: 0.7247 (mt-10) REVERT: x 197 ARG cc_start: 0.7536 (mtm180) cc_final: 0.7271 (mtt90) REVERT: x 200 ASP cc_start: 0.8123 (p0) cc_final: 0.7825 (p0) REVERT: y 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8605 (ttpp) REVERT: y 148 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.7261 (mt-10) REVERT: y 197 ARG cc_start: 0.7539 (mtm180) cc_final: 0.7274 (mtt90) REVERT: z 147 ARG cc_start: 0.7962 (mtt90) cc_final: 0.7725 (mtt90) REVERT: z 193 GLU cc_start: 0.7918 (tp30) cc_final: 0.7671 (tp30) REVERT: z 197 ARG cc_start: 0.7665 (mtm180) cc_final: 0.7387 (mtt180) REVERT: 0 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7601 (tpm170) REVERT: 0 193 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7032 (tm-30) REVERT: 1 193 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: 2 29 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.7783 (tpm170) REVERT: 2 193 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7757 (tm-30) REVERT: 3 29 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7780 (tpm170) REVERT: 3 193 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7754 (tm-30) REVERT: 4 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7596 (tpm170) REVERT: 4 193 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7058 (tm-30) REVERT: 5 110 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8612 (ttpp) REVERT: 5 197 ARG cc_start: 0.7533 (mtm180) cc_final: 0.7270 (mtt90) REVERT: 5 200 ASP cc_start: 0.8105 (p0) cc_final: 0.7796 (p0) REVERT: 6 147 ARG cc_start: 0.8003 (mtt90) cc_final: 0.7743 (mtt90) REVERT: 6 193 GLU cc_start: 0.7912 (tp30) cc_final: 0.7695 (tp30) REVERT: 6 197 ARG cc_start: 0.7674 (mtm180) cc_final: 0.7387 (mtt180) REVERT: 7 109 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8650 (tttt) REVERT: 7 193 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7019 (tm-30) outliers start: 230 outliers final: 112 residues processed: 1596 average time/residue: 2.4226 time to fit residues: 5108.4114 Evaluate side-chains 1588 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 202 poor density : 1386 time to evaluate : 10.542 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain Z residue 232 ILE Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 63 ASN Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 200 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 232 ILE Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 148 GLU Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain O residue 232 ILE Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 148 GLU Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 63 ASN Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 200 ASP Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain V residue 63 ASN Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 200 ASP Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 148 GLU Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 63 ASN Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain d residue 232 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 63 ASN Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 232 ILE Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain j residue 63 ASN Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 109 LYS Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain l residue 232 ILE Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain o residue 232 ILE Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 148 GLU Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 63 ASN Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain s residue 200 ASP Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain u residue 232 ILE Chi-restraints excluded: chain v residue 63 ASN Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 148 GLU Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 63 ASN Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 1 residue 232 ILE Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 63 ASN Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Chi-restraints excluded: chain 7 residue 232 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 0.6980 chunk 1481 optimal weight: 0.8980 chunk 904 optimal weight: 8.9990 chunk 702 optimal weight: 3.9990 chunk 1029 optimal weight: 2.9990 chunk 1554 optimal weight: 4.9990 chunk 1430 optimal weight: 1.9990 chunk 1237 optimal weight: 8.9990 chunk 128 optimal weight: 6.9990 chunk 955 optimal weight: 10.0000 chunk 758 optimal weight: 5.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN C 155 GLN E 155 GLN G 155 GLN M 155 GLN M 196 ASN N 155 GLN P 155 GLN T 155 GLN X 137 ASN X 155 GLN X 196 ASN a 155 GLN b 155 GLN e 155 GLN g 155 GLN m 155 GLN m 196 ASN n 155 GLN p 155 GLN p 196 ASN r 155 GLN t 155 GLN x 137 ASN x 155 GLN y 155 GLN 0 155 GLN 5 155 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.2071 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 123960 Z= 0.199 Angle : 0.547 9.291 169080 Z= 0.284 Chirality : 0.043 0.144 19740 Planarity : 0.004 0.051 22140 Dihedral : 4.716 19.058 17400 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Rotamer: Outliers : 1.77 % Allowed : 10.05 % Favored : 88.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.89 (0.07), residues: 15720 helix: 2.00 (0.07), residues: 5460 sheet: 0.85 (0.08), residues: 4020 loop : 1.04 (0.08), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 6 205 HIS 0.004 0.001 HIS T 194 PHE 0.019 0.002 PHE m 120 TYR 0.009 0.001 TYR w 189 ARG 0.005 0.001 ARG Y 117 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1617 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1387 time to evaluate : 10.640 Fit side-chains REVERT: Z 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8653 (tttt) REVERT: Z 193 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: A 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8612 (ttpp) REVERT: A 148 GLU cc_start: 0.7488 (OUTLIER) cc_final: 0.7235 (mt-10) REVERT: A 197 ARG cc_start: 0.7542 (mtm180) cc_final: 0.7273 (mtt90) REVERT: B 29 ARG cc_start: 0.8336 (OUTLIER) cc_final: 0.7778 (tpm170) REVERT: B 193 GLU cc_start: 0.8258 (OUTLIER) cc_final: 0.7628 (tm-30) REVERT: C 29 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7610 (tpm170) REVERT: C 193 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: D 147 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7719 (mtt90) REVERT: D 193 GLU cc_start: 0.7921 (tp30) cc_final: 0.7708 (tp30) REVERT: D 197 ARG cc_start: 0.7690 (mtm180) cc_final: 0.7404 (mtt180) REVERT: E 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: E 148 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7243 (mt-10) REVERT: E 197 ARG cc_start: 0.7544 (mtm180) cc_final: 0.7275 (mtt90) REVERT: F 147 ARG cc_start: 0.8056 (mtt90) cc_final: 0.7767 (mtt90) REVERT: F 193 GLU cc_start: 0.7893 (tp30) cc_final: 0.7678 (tp30) REVERT: F 197 ARG cc_start: 0.7693 (mtm180) cc_final: 0.7403 (mtt180) REVERT: G 29 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7606 (tpm170) REVERT: G 193 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: H 109 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8655 (tttt) REVERT: H 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: I 29 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7775 (tpm170) REVERT: I 193 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7621 (tm-30) REVERT: J 147 ARG cc_start: 0.8009 (mtt90) cc_final: 0.7748 (mtt90) REVERT: J 193 GLU cc_start: 0.7920 (tp30) cc_final: 0.7705 (tp30) REVERT: J 197 ARG cc_start: 0.7696 (mtm180) cc_final: 0.7404 (mtt180) REVERT: J 200 ASP cc_start: 0.8125 (p0) cc_final: 0.7697 (p0) REVERT: K 193 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7791 (tm-30) REVERT: L 193 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7016 (tm-30) REVERT: M 110 LYS cc_start: 0.8836 (OUTLIER) cc_final: 0.8611 (ttpp) REVERT: M 148 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7245 (mt-10) REVERT: M 197 ARG cc_start: 0.7547 (mtm180) cc_final: 0.7276 (mtt90) REVERT: N 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7600 (tpm170) REVERT: N 193 GLU cc_start: 0.7881 (OUTLIER) cc_final: 0.7023 (tm-30) REVERT: O 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8656 (tttt) REVERT: O 193 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: P 110 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: P 148 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.7246 (mt-10) REVERT: P 197 ARG cc_start: 0.7545 (mtm180) cc_final: 0.7280 (mtt90) REVERT: Q 29 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7781 (tpm170) REVERT: Q 193 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7626 (tm-30) REVERT: R 29 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7606 (tpm170) REVERT: R 193 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: S 147 ARG cc_start: 0.8008 (mtt90) cc_final: 0.7744 (mtt90) REVERT: S 193 GLU cc_start: 0.7894 (tp30) cc_final: 0.7680 (tp30) REVERT: S 197 ARG cc_start: 0.7690 (mtm180) cc_final: 0.7403 (mtt180) REVERT: T 29 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7605 (tpm170) REVERT: T 193 GLU cc_start: 0.7891 (OUTLIER) cc_final: 0.7041 (tm-30) REVERT: U 193 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: V 147 ARG cc_start: 0.7961 (mtt90) cc_final: 0.7716 (mtt90) REVERT: V 193 GLU cc_start: 0.7925 (tp30) cc_final: 0.7711 (tp30) REVERT: V 197 ARG cc_start: 0.7692 (mtm180) cc_final: 0.7408 (mtt180) REVERT: W 29 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7776 (tpm170) REVERT: W 193 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7598 (tm-30) REVERT: X 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: X 197 ARG cc_start: 0.7547 (mtm180) cc_final: 0.7277 (mtt90) REVERT: Y 29 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7776 (tpm170) REVERT: Y 193 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7600 (tm-30) REVERT: a 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7603 (tpm170) REVERT: a 193 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: b 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: b 148 GLU cc_start: 0.7496 (OUTLIER) cc_final: 0.7241 (mt-10) REVERT: b 197 ARG cc_start: 0.7543 (mtm180) cc_final: 0.7275 (mtt90) REVERT: c 147 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7719 (mtt90) REVERT: c 193 GLU cc_start: 0.7923 (tp30) cc_final: 0.7710 (tp30) REVERT: c 197 ARG cc_start: 0.7690 (mtm180) cc_final: 0.7408 (mtt180) REVERT: d 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8653 (tttt) REVERT: d 193 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7017 (tm-30) REVERT: e 110 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.8614 (ttpp) REVERT: e 148 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7243 (mt-10) REVERT: e 197 ARG cc_start: 0.7542 (mtm180) cc_final: 0.7275 (mtt90) REVERT: f 147 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7718 (mtt90) REVERT: f 193 GLU cc_start: 0.7920 (tp30) cc_final: 0.7707 (tp30) REVERT: f 197 ARG cc_start: 0.7696 (mtm180) cc_final: 0.7405 (mtt180) REVERT: g 29 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.7606 (tpm170) REVERT: g 193 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7022 (tm-30) REVERT: h 109 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8663 (tttt) REVERT: h 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: i 29 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7775 (tpm170) REVERT: i 105 LYS cc_start: 0.8757 (OUTLIER) cc_final: 0.8496 (mtmm) REVERT: i 193 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7758 (tm-30) REVERT: j 147 ARG cc_start: 0.8006 (mtt90) cc_final: 0.7742 (mtt90) REVERT: j 193 GLU cc_start: 0.7895 (tp30) cc_final: 0.7681 (tp30) REVERT: j 197 ARG cc_start: 0.7691 (mtm180) cc_final: 0.7405 (mtt180) REVERT: k 29 ARG cc_start: 0.8330 (OUTLIER) cc_final: 0.7775 (tpm170) REVERT: k 193 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7599 (tm-30) REVERT: l 109 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8666 (tttt) REVERT: l 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: m 110 LYS cc_start: 0.8838 (OUTLIER) cc_final: 0.8610 (ttpp) REVERT: m 148 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.7242 (mt-10) REVERT: m 197 ARG cc_start: 0.7546 (mtm180) cc_final: 0.7278 (mtt90) REVERT: n 29 ARG cc_start: 0.8510 (OUTLIER) cc_final: 0.7599 (tpm170) REVERT: n 193 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: o 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: p 110 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8616 (ttpp) REVERT: p 197 ARG cc_start: 0.7544 (mtm180) cc_final: 0.7276 (mtt90) REVERT: q 29 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7781 (tpm170) REVERT: q 193 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7598 (tm-30) REVERT: r 29 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7612 (tpm170) REVERT: r 193 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: s 147 ARG cc_start: 0.7965 (mtt90) cc_final: 0.7726 (mtt90) REVERT: s 193 GLU cc_start: 0.7892 (tp30) cc_final: 0.7677 (tp30) REVERT: s 197 ARG cc_start: 0.7692 (mtm180) cc_final: 0.7402 (mtt180) REVERT: t 29 ARG cc_start: 0.8514 (OUTLIER) cc_final: 0.7605 (tpm170) REVERT: t 193 GLU cc_start: 0.7879 (OUTLIER) cc_final: 0.7023 (tm-30) REVERT: u 109 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8657 (tttt) REVERT: u 193 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7021 (tm-30) REVERT: v 147 ARG cc_start: 0.8009 (mtt90) cc_final: 0.7748 (mtt90) REVERT: v 193 GLU cc_start: 0.7907 (tp30) cc_final: 0.7690 (tp30) REVERT: w 29 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7781 (tpm170) REVERT: w 193 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7617 (tm-30) REVERT: x 110 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8615 (ttpp) REVERT: x 148 GLU cc_start: 0.7495 (OUTLIER) cc_final: 0.7239 (mt-10) REVERT: x 197 ARG cc_start: 0.7542 (mtm180) cc_final: 0.7280 (mtt90) REVERT: x 200 ASP cc_start: 0.8116 (p0) cc_final: 0.7823 (p0) REVERT: y 110 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8613 (ttpp) REVERT: y 148 GLU cc_start: 0.7493 (OUTLIER) cc_final: 0.7242 (mt-10) REVERT: y 197 ARG cc_start: 0.7545 (mtm180) cc_final: 0.7279 (mtt90) REVERT: z 147 ARG cc_start: 0.7966 (mtt90) cc_final: 0.7722 (mtt90) REVERT: z 193 GLU cc_start: 0.7907 (tp30) cc_final: 0.7690 (tp30) REVERT: z 197 ARG cc_start: 0.7690 (mtm180) cc_final: 0.7400 (mtt180) REVERT: 0 29 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7603 (tpm170) REVERT: 0 193 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7022 (tm-30) REVERT: 1 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7020 (tm-30) REVERT: 2 29 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7782 (tpm170) REVERT: 2 193 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7761 (tm-30) REVERT: 3 29 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7778 (tpm170) REVERT: 3 193 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.7812 (tm-30) REVERT: 4 29 ARG cc_start: 0.8519 (OUTLIER) cc_final: 0.7607 (tpm170) REVERT: 4 193 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7048 (tm-30) REVERT: 5 110 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8612 (ttpp) REVERT: 5 197 ARG cc_start: 0.7541 (mtm180) cc_final: 0.7278 (mtt90) REVERT: 5 200 ASP cc_start: 0.8099 (p0) cc_final: 0.7829 (p0) REVERT: 6 147 ARG cc_start: 0.8008 (mtt90) cc_final: 0.7745 (mtt90) REVERT: 6 193 GLU cc_start: 0.7920 (tp30) cc_final: 0.7705 (tp30) REVERT: 6 197 ARG cc_start: 0.7686 (mtm180) cc_final: 0.7397 (mtt180) REVERT: 7 109 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8654 (tttt) REVERT: 7 193 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7019 (tm-30) outliers start: 230 outliers final: 112 residues processed: 1568 average time/residue: 2.3489 time to fit residues: 4854.7947 Evaluate side-chains 1567 residues out of total 13020 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1366 time to evaluate : 9.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 193 GLU Chi-restraints excluded: chain Z residue 232 ILE Chi-restraints excluded: chain A residue 31 ILE Chi-restraints excluded: chain A residue 59 LYS Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 148 GLU Chi-restraints excluded: chain A residue 215 LEU Chi-restraints excluded: chain B residue 29 ARG Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 193 GLU Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 239 THR Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain D residue 110 LYS Chi-restraints excluded: chain D residue 200 ASP Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 59 LYS Chi-restraints excluded: chain E residue 110 LYS Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain F residue 63 ASN Chi-restraints excluded: chain F residue 110 LYS Chi-restraints excluded: chain F residue 200 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 193 GLU Chi-restraints excluded: chain G residue 239 THR Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 232 ILE Chi-restraints excluded: chain I residue 29 ARG Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 193 GLU Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 193 GLU Chi-restraints excluded: chain L residue 193 GLU Chi-restraints excluded: chain L residue 232 ILE Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 59 LYS Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 148 GLU Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 29 ARG Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 193 GLU Chi-restraints excluded: chain N residue 239 THR Chi-restraints excluded: chain O residue 109 LYS Chi-restraints excluded: chain O residue 193 GLU Chi-restraints excluded: chain O residue 232 ILE Chi-restraints excluded: chain P residue 31 ILE Chi-restraints excluded: chain P residue 59 LYS Chi-restraints excluded: chain P residue 110 LYS Chi-restraints excluded: chain P residue 148 GLU Chi-restraints excluded: chain P residue 215 LEU Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 193 GLU Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 193 GLU Chi-restraints excluded: chain R residue 239 THR Chi-restraints excluded: chain S residue 63 ASN Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 200 ASP Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 193 GLU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 193 GLU Chi-restraints excluded: chain U residue 232 ILE Chi-restraints excluded: chain V residue 63 ASN Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 200 ASP Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 193 GLU Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 59 LYS Chi-restraints excluded: chain X residue 110 LYS Chi-restraints excluded: chain X residue 215 LEU Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 193 GLU Chi-restraints excluded: chain a residue 29 ARG Chi-restraints excluded: chain a residue 31 ILE Chi-restraints excluded: chain a residue 193 GLU Chi-restraints excluded: chain a residue 239 THR Chi-restraints excluded: chain b residue 31 ILE Chi-restraints excluded: chain b residue 59 LYS Chi-restraints excluded: chain b residue 110 LYS Chi-restraints excluded: chain b residue 148 GLU Chi-restraints excluded: chain b residue 215 LEU Chi-restraints excluded: chain c residue 63 ASN Chi-restraints excluded: chain c residue 110 LYS Chi-restraints excluded: chain c residue 200 ASP Chi-restraints excluded: chain d residue 109 LYS Chi-restraints excluded: chain d residue 193 GLU Chi-restraints excluded: chain d residue 232 ILE Chi-restraints excluded: chain e residue 31 ILE Chi-restraints excluded: chain e residue 59 LYS Chi-restraints excluded: chain e residue 110 LYS Chi-restraints excluded: chain e residue 148 GLU Chi-restraints excluded: chain e residue 215 LEU Chi-restraints excluded: chain f residue 63 ASN Chi-restraints excluded: chain f residue 110 LYS Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 31 ILE Chi-restraints excluded: chain g residue 193 GLU Chi-restraints excluded: chain g residue 239 THR Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 193 GLU Chi-restraints excluded: chain h residue 232 ILE Chi-restraints excluded: chain i residue 29 ARG Chi-restraints excluded: chain i residue 31 ILE Chi-restraints excluded: chain i residue 105 LYS Chi-restraints excluded: chain i residue 193 GLU Chi-restraints excluded: chain j residue 63 ASN Chi-restraints excluded: chain j residue 110 LYS Chi-restraints excluded: chain k residue 29 ARG Chi-restraints excluded: chain k residue 31 ILE Chi-restraints excluded: chain k residue 193 GLU Chi-restraints excluded: chain l residue 109 LYS Chi-restraints excluded: chain l residue 193 GLU Chi-restraints excluded: chain l residue 232 ILE Chi-restraints excluded: chain m residue 31 ILE Chi-restraints excluded: chain m residue 59 LYS Chi-restraints excluded: chain m residue 110 LYS Chi-restraints excluded: chain m residue 148 GLU Chi-restraints excluded: chain m residue 215 LEU Chi-restraints excluded: chain n residue 29 ARG Chi-restraints excluded: chain n residue 31 ILE Chi-restraints excluded: chain n residue 193 GLU Chi-restraints excluded: chain n residue 239 THR Chi-restraints excluded: chain o residue 193 GLU Chi-restraints excluded: chain o residue 232 ILE Chi-restraints excluded: chain p residue 31 ILE Chi-restraints excluded: chain p residue 59 LYS Chi-restraints excluded: chain p residue 110 LYS Chi-restraints excluded: chain p residue 215 LEU Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 31 ILE Chi-restraints excluded: chain q residue 193 GLU Chi-restraints excluded: chain r residue 29 ARG Chi-restraints excluded: chain r residue 31 ILE Chi-restraints excluded: chain r residue 193 GLU Chi-restraints excluded: chain r residue 239 THR Chi-restraints excluded: chain s residue 63 ASN Chi-restraints excluded: chain s residue 110 LYS Chi-restraints excluded: chain s residue 200 ASP Chi-restraints excluded: chain t residue 29 ARG Chi-restraints excluded: chain t residue 31 ILE Chi-restraints excluded: chain t residue 193 GLU Chi-restraints excluded: chain t residue 239 THR Chi-restraints excluded: chain u residue 109 LYS Chi-restraints excluded: chain u residue 193 GLU Chi-restraints excluded: chain u residue 232 ILE Chi-restraints excluded: chain v residue 63 ASN Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 31 ILE Chi-restraints excluded: chain w residue 193 GLU Chi-restraints excluded: chain x residue 31 ILE Chi-restraints excluded: chain x residue 59 LYS Chi-restraints excluded: chain x residue 110 LYS Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 215 LEU Chi-restraints excluded: chain y residue 31 ILE Chi-restraints excluded: chain y residue 59 LYS Chi-restraints excluded: chain y residue 110 LYS Chi-restraints excluded: chain y residue 148 GLU Chi-restraints excluded: chain y residue 215 LEU Chi-restraints excluded: chain z residue 63 ASN Chi-restraints excluded: chain z residue 110 LYS Chi-restraints excluded: chain 0 residue 29 ARG Chi-restraints excluded: chain 0 residue 31 ILE Chi-restraints excluded: chain 0 residue 193 GLU Chi-restraints excluded: chain 0 residue 239 THR Chi-restraints excluded: chain 1 residue 193 GLU Chi-restraints excluded: chain 1 residue 232 ILE Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 31 ILE Chi-restraints excluded: chain 2 residue 193 GLU Chi-restraints excluded: chain 3 residue 29 ARG Chi-restraints excluded: chain 3 residue 31 ILE Chi-restraints excluded: chain 3 residue 193 GLU Chi-restraints excluded: chain 4 residue 29 ARG Chi-restraints excluded: chain 4 residue 31 ILE Chi-restraints excluded: chain 4 residue 193 GLU Chi-restraints excluded: chain 4 residue 239 THR Chi-restraints excluded: chain 5 residue 31 ILE Chi-restraints excluded: chain 5 residue 59 LYS Chi-restraints excluded: chain 5 residue 110 LYS Chi-restraints excluded: chain 5 residue 215 LEU Chi-restraints excluded: chain 6 residue 63 ASN Chi-restraints excluded: chain 6 residue 110 LYS Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 193 GLU Chi-restraints excluded: chain 7 residue 232 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 1.9990 chunk 1318 optimal weight: 0.9990 chunk 379 optimal weight: 3.9990 chunk 1141 optimal weight: 3.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 0.9980 chunk 1239 optimal weight: 8.9990 chunk 518 optimal weight: 10.0000 chunk 1272 optimal weight: 10.0000 chunk 156 optimal weight: 10.0000 chunk 228 optimal weight: 0.0030 overall best weight: 1.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 155 GLN C 155 GLN E 155 GLN E 196 ASN G 155 GLN M 155 GLN M 196 ASN N 155 GLN P 155 GLN T 155 GLN X 155 GLN X 196 ASN a 155 GLN b 155 GLN e 155 GLN g 155 GLN m 155 GLN m 196 ASN n 155 GLN p 155 GLN p 196 ASN r 155 GLN t 155 GLN x 155 GLN x 196 ASN y 155 GLN 0 155 GLN 5 155 GLN 5 196 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.123211 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.114472 restraints weight = 119113.326| |-----------------------------------------------------------------------------| r_work (start): 0.3216 rms_B_bonded: 0.60 r_work: 0.3148 rms_B_bonded: 0.92 restraints_weight: 0.5000 r_work: 0.3070 rms_B_bonded: 1.65 restraints_weight: 0.2500 r_work: 0.2878 rms_B_bonded: 4.61 restraints_weight: 0.1250 r_work (final): 0.2878 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.2100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 123960 Z= 0.167 Angle : 0.520 9.415 169080 Z= 0.269 Chirality : 0.042 0.142 19740 Planarity : 0.004 0.038 22140 Dihedral : 4.560 18.337 17400 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.13 % Favored : 98.87 % Rotamer: Outliers : 1.59 % Allowed : 10.06 % Favored : 88.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.07), residues: 15720 helix: 2.14 (0.07), residues: 5460 sheet: 0.85 (0.08), residues: 4020 loop : 1.14 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP v 205 HIS 0.004 0.001 HIS v 30 PHE 0.016 0.002 PHE X 120 TYR 0.007 0.001 TYR 5 123 ARG 0.004 0.000 ARG Y 117 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 64117.94 seconds wall clock time: 1097 minutes 23.72 seconds (65843.72 seconds total)