Starting phenix.real_space_refine on Tue Mar 19 13:01:30 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ab5_6999/03_2024/6ab5_6999_neut.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.018 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 240 5.16 5 C 89220 2.51 5 N 22560 2.21 5 O 27720 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 68": "NH1" <-> "NH2" Residue "A ARG 164": "NH1" <-> "NH2" Residue "A ARG 188": "NH1" <-> "NH2" Residue "A PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 68": "NH1" <-> "NH2" Residue "B ARG 164": "NH1" <-> "NH2" Residue "B ARG 188": "NH1" <-> "NH2" Residue "B PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 68": "NH1" <-> "NH2" Residue "C ARG 164": "NH1" <-> "NH2" Residue "C ARG 188": "NH1" <-> "NH2" Residue "C PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 68": "NH1" <-> "NH2" Residue "D ARG 164": "NH1" <-> "NH2" Residue "D ARG 188": "NH1" <-> "NH2" Residue "D PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 68": "NH1" <-> "NH2" Residue "E ARG 164": "NH1" <-> "NH2" Residue "E ARG 188": "NH1" <-> "NH2" Residue "E PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 68": "NH1" <-> "NH2" Residue "F ARG 164": "NH1" <-> "NH2" Residue "F ARG 188": "NH1" <-> "NH2" Residue "F PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 68": "NH1" <-> "NH2" Residue "G ARG 164": "NH1" <-> "NH2" Residue "G ARG 188": "NH1" <-> "NH2" Residue "G PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 68": "NH1" <-> "NH2" Residue "H ARG 164": "NH1" <-> "NH2" Residue "H ARG 188": "NH1" <-> "NH2" Residue "H PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 68": "NH1" <-> "NH2" Residue "I ARG 164": "NH1" <-> "NH2" Residue "I ARG 188": "NH1" <-> "NH2" Residue "I PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 68": "NH1" <-> "NH2" Residue "J ARG 164": "NH1" <-> "NH2" Residue "J ARG 188": "NH1" <-> "NH2" Residue "J PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 68": "NH1" <-> "NH2" Residue "K ARG 164": "NH1" <-> "NH2" Residue "K ARG 188": "NH1" <-> "NH2" Residue "K PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 68": "NH1" <-> "NH2" Residue "L ARG 164": "NH1" <-> "NH2" Residue "L ARG 188": "NH1" <-> "NH2" Residue "L PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 68": "NH1" <-> "NH2" Residue "M ARG 164": "NH1" <-> "NH2" Residue "M ARG 188": "NH1" <-> "NH2" Residue "M PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 68": "NH1" <-> "NH2" Residue "N ARG 164": "NH1" <-> "NH2" Residue "N ARG 188": "NH1" <-> "NH2" Residue "N PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 68": "NH1" <-> "NH2" Residue "O ARG 164": "NH1" <-> "NH2" Residue "O ARG 188": "NH1" <-> "NH2" Residue "O PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 68": "NH1" <-> "NH2" Residue "P ARG 164": "NH1" <-> "NH2" Residue "P ARG 188": "NH1" <-> "NH2" Residue "P PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 68": "NH1" <-> "NH2" Residue "Q ARG 164": "NH1" <-> "NH2" Residue "Q ARG 188": "NH1" <-> "NH2" Residue "Q PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 68": "NH1" <-> "NH2" Residue "R ARG 164": "NH1" <-> "NH2" Residue "R ARG 188": "NH1" <-> "NH2" Residue "R PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 68": "NH1" <-> "NH2" Residue "S ARG 164": "NH1" <-> "NH2" Residue "S ARG 188": "NH1" <-> "NH2" Residue "S PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 68": "NH1" <-> "NH2" Residue "T ARG 164": "NH1" <-> "NH2" Residue "T ARG 188": "NH1" <-> "NH2" Residue "T PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 68": "NH1" <-> "NH2" Residue "U ARG 164": "NH1" <-> "NH2" Residue "U ARG 188": "NH1" <-> "NH2" Residue "U PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 68": "NH1" <-> "NH2" Residue "V ARG 164": "NH1" <-> "NH2" Residue "V ARG 188": "NH1" <-> "NH2" Residue "V PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 68": "NH1" <-> "NH2" Residue "W ARG 164": "NH1" <-> "NH2" Residue "W ARG 188": "NH1" <-> "NH2" Residue "W PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 68": "NH1" <-> "NH2" Residue "X ARG 164": "NH1" <-> "NH2" Residue "X ARG 188": "NH1" <-> "NH2" Residue "X PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 68": "NH1" <-> "NH2" Residue "Y ARG 164": "NH1" <-> "NH2" Residue "Y ARG 188": "NH1" <-> "NH2" Residue "Y PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 68": "NH1" <-> "NH2" Residue "Z ARG 164": "NH1" <-> "NH2" Residue "Z ARG 188": "NH1" <-> "NH2" Residue "Z PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 68": "NH1" <-> "NH2" Residue "0 ARG 164": "NH1" <-> "NH2" Residue "0 ARG 188": "NH1" <-> "NH2" Residue "0 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 68": "NH1" <-> "NH2" Residue "1 ARG 164": "NH1" <-> "NH2" Residue "1 ARG 188": "NH1" <-> "NH2" Residue "1 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 68": "NH1" <-> "NH2" Residue "2 ARG 164": "NH1" <-> "NH2" Residue "2 ARG 188": "NH1" <-> "NH2" Residue "2 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 68": "NH1" <-> "NH2" Residue "3 ARG 164": "NH1" <-> "NH2" Residue "3 ARG 188": "NH1" <-> "NH2" Residue "3 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 68": "NH1" <-> "NH2" Residue "4 ARG 164": "NH1" <-> "NH2" Residue "4 ARG 188": "NH1" <-> "NH2" Residue "4 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 68": "NH1" <-> "NH2" Residue "5 ARG 164": "NH1" <-> "NH2" Residue "5 ARG 188": "NH1" <-> "NH2" Residue "5 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 68": "NH1" <-> "NH2" Residue "6 ARG 164": "NH1" <-> "NH2" Residue "6 ARG 188": "NH1" <-> "NH2" Residue "6 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 68": "NH1" <-> "NH2" Residue "7 ARG 164": "NH1" <-> "NH2" Residue "7 ARG 188": "NH1" <-> "NH2" Residue "7 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 68": "NH1" <-> "NH2" Residue "8 ARG 164": "NH1" <-> "NH2" Residue "8 ARG 188": "NH1" <-> "NH2" Residue "8 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 68": "NH1" <-> "NH2" Residue "9 ARG 164": "NH1" <-> "NH2" Residue "9 ARG 188": "NH1" <-> "NH2" Residue "9 PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 68": "NH1" <-> "NH2" Residue "a ARG 164": "NH1" <-> "NH2" Residue "a ARG 188": "NH1" <-> "NH2" Residue "a PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 68": "NH1" <-> "NH2" Residue "b ARG 164": "NH1" <-> "NH2" Residue "b ARG 188": "NH1" <-> "NH2" Residue "b PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 164": "NH1" <-> "NH2" Residue "c ARG 188": "NH1" <-> "NH2" Residue "c PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 68": "NH1" <-> "NH2" Residue "d ARG 164": "NH1" <-> "NH2" Residue "d ARG 188": "NH1" <-> "NH2" Residue "d PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 68": "NH1" <-> "NH2" Residue "e ARG 164": "NH1" <-> "NH2" Residue "e ARG 188": "NH1" <-> "NH2" Residue "e PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 68": "NH1" <-> "NH2" Residue "f ARG 164": "NH1" <-> "NH2" Residue "f ARG 188": "NH1" <-> "NH2" Residue "f PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 68": "NH1" <-> "NH2" Residue "g ARG 164": "NH1" <-> "NH2" Residue "g ARG 188": "NH1" <-> "NH2" Residue "g PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 68": "NH1" <-> "NH2" Residue "h ARG 164": "NH1" <-> "NH2" Residue "h ARG 188": "NH1" <-> "NH2" Residue "h PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 68": "NH1" <-> "NH2" Residue "i ARG 164": "NH1" <-> "NH2" Residue "i ARG 188": "NH1" <-> "NH2" Residue "i PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 68": "NH1" <-> "NH2" Residue "j ARG 164": "NH1" <-> "NH2" Residue "j ARG 188": "NH1" <-> "NH2" Residue "j PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 68": "NH1" <-> "NH2" Residue "k ARG 164": "NH1" <-> "NH2" Residue "k ARG 188": "NH1" <-> "NH2" Residue "k PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 68": "NH1" <-> "NH2" Residue "l ARG 164": "NH1" <-> "NH2" Residue "l ARG 188": "NH1" <-> "NH2" Residue "l PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 68": "NH1" <-> "NH2" Residue "m ARG 164": "NH1" <-> "NH2" Residue "m ARG 188": "NH1" <-> "NH2" Residue "m PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 68": "NH1" <-> "NH2" Residue "n ARG 164": "NH1" <-> "NH2" Residue "n ARG 188": "NH1" <-> "NH2" Residue "n PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 68": "NH1" <-> "NH2" Residue "o ARG 164": "NH1" <-> "NH2" Residue "o ARG 188": "NH1" <-> "NH2" Residue "o PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 68": "NH1" <-> "NH2" Residue "p ARG 164": "NH1" <-> "NH2" Residue "p ARG 188": "NH1" <-> "NH2" Residue "p PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 68": "NH1" <-> "NH2" Residue "q ARG 164": "NH1" <-> "NH2" Residue "q ARG 188": "NH1" <-> "NH2" Residue "q PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 68": "NH1" <-> "NH2" Residue "r ARG 164": "NH1" <-> "NH2" Residue "r ARG 188": "NH1" <-> "NH2" Residue "r PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 68": "NH1" <-> "NH2" Residue "s ARG 164": "NH1" <-> "NH2" Residue "s ARG 188": "NH1" <-> "NH2" Residue "s PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 68": "NH1" <-> "NH2" Residue "t ARG 164": "NH1" <-> "NH2" Residue "t ARG 188": "NH1" <-> "NH2" Residue "t PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 68": "NH1" <-> "NH2" Residue "u ARG 164": "NH1" <-> "NH2" Residue "u ARG 188": "NH1" <-> "NH2" Residue "u PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 68": "NH1" <-> "NH2" Residue "v ARG 164": "NH1" <-> "NH2" Residue "v ARG 188": "NH1" <-> "NH2" Residue "v PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 68": "NH1" <-> "NH2" Residue "w ARG 164": "NH1" <-> "NH2" Residue "w ARG 188": "NH1" <-> "NH2" Residue "w PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 68": "NH1" <-> "NH2" Residue "x ARG 164": "NH1" <-> "NH2" Residue "x ARG 188": "NH1" <-> "NH2" Residue "x PHE 361": "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: 139740 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "B" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "C" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "D" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "E" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "F" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "G" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "H" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "I" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "J" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "K" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "L" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "M" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "N" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "O" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "P" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "Q" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "R" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "S" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "T" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "U" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "V" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "W" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "X" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "Y" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "Z" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "0" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "1" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "2" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "3" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "4" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "5" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "6" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "7" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "8" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "9" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "a" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "b" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "c" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "d" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "e" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "f" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "g" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "h" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "i" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "j" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "k" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "l" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "m" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "n" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "o" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "p" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "q" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "r" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "s" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "t" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "u" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "v" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "w" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Chain: "x" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2329 Classifications: {'peptide': 303} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 286} Time building chain proxies: 52.97, per 1000 atoms: 0.38 Number of scatterers: 139740 At special positions: 0 Unit cell: (267.68, 267.68, 267.68, 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 240 16.00 O 27720 8.00 N 22560 7.00 C 89220 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: 40.63 Conformation dependent library (CDL) restraints added in 19.0 seconds 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 34440 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 240 sheets defined 10.6% alpha, 34.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.27 Creating SS restraints... Processing helix chain 'A' and resid 89 through 92 Processing helix chain 'A' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY A 112 " --> pdb=" O THR A 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN A 155 " --> pdb=" O ASP A 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE A 156 " --> pdb=" O PRO A 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 152 through 156' Processing helix chain 'A' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN A 169 " --> pdb=" O GLN A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE A 205 " --> pdb=" O ASN A 202 " (cutoff:3.500A) Processing helix chain 'B' and resid 89 through 92 Processing helix chain 'B' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY B 112 " --> pdb=" O THR B 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER B 115 " --> pdb=" O THR B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN B 155 " --> pdb=" O ASP B 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE B 156 " --> pdb=" O PRO B 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 152 through 156' Processing helix chain 'B' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN B 169 " --> pdb=" O GLN B 165 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE B 205 " --> pdb=" O ASN B 202 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 92 Processing helix chain 'C' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY C 112 " --> pdb=" O THR C 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER C 115 " --> pdb=" O THR C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN C 155 " --> pdb=" O ASP C 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE C 156 " --> pdb=" O PRO C 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 152 through 156' Processing helix chain 'C' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN C 169 " --> pdb=" O GLN C 165 " (cutoff:3.500A) Processing helix chain 'C' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE C 205 " --> pdb=" O ASN C 202 " (cutoff:3.500A) Processing helix chain 'D' and resid 89 through 92 Processing helix chain 'D' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY D 112 " --> pdb=" O THR D 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER D 115 " --> pdb=" O THR D 111 " (cutoff:3.500A) Processing helix chain 'D' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN D 155 " --> pdb=" O ASP D 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE D 156 " --> pdb=" O PRO D 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 152 through 156' Processing helix chain 'D' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN D 169 " --> pdb=" O GLN D 165 " (cutoff:3.500A) Processing helix chain 'D' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE D 205 " --> pdb=" O ASN D 202 " (cutoff:3.500A) Processing helix chain 'E' and resid 89 through 92 Processing helix chain 'E' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY E 112 " --> pdb=" O THR E 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER E 115 " --> pdb=" O THR E 111 " (cutoff:3.500A) Processing helix chain 'E' and resid 152 through 156 removed outlier: 4.229A pdb=" N ASN E 155 " --> pdb=" O ASP E 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE E 156 " --> pdb=" O PRO E 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 152 through 156' Processing helix chain 'E' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN E 169 " --> pdb=" O GLN E 165 " (cutoff:3.500A) Processing helix chain 'E' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE E 205 " --> pdb=" O ASN E 202 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 92 Processing helix chain 'F' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY F 112 " --> pdb=" O THR F 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER F 115 " --> pdb=" O THR F 111 " (cutoff:3.500A) Processing helix chain 'F' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN F 155 " --> pdb=" O ASP F 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE F 156 " --> pdb=" O PRO F 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 152 through 156' Processing helix chain 'F' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN F 169 " --> pdb=" O GLN F 165 " (cutoff:3.500A) Processing helix chain 'F' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE F 205 " --> pdb=" O ASN F 202 " (cutoff:3.500A) Processing helix chain 'G' and resid 89 through 92 Processing helix chain 'G' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY G 112 " --> pdb=" O THR G 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER G 115 " --> pdb=" O THR G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN G 155 " --> pdb=" O ASP G 152 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE G 156 " --> pdb=" O PRO G 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 152 through 156' Processing helix chain 'G' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN G 169 " --> pdb=" O GLN G 165 " (cutoff:3.500A) Processing helix chain 'G' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE G 205 " --> pdb=" O ASN G 202 " (cutoff:3.500A) Processing helix chain 'H' and resid 89 through 92 Processing helix chain 'H' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY H 112 " --> pdb=" O THR H 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER H 115 " --> pdb=" O THR H 111 " (cutoff:3.500A) Processing helix chain 'H' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN H 155 " --> pdb=" O ASP H 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE H 156 " --> pdb=" O PRO H 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 152 through 156' Processing helix chain 'H' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN H 169 " --> pdb=" O GLN H 165 " (cutoff:3.500A) Processing helix chain 'H' and resid 202 through 206 removed outlier: 3.674A pdb=" N PHE H 205 " --> pdb=" O ASN H 202 " (cutoff:3.500A) Processing helix chain 'I' and resid 89 through 92 Processing helix chain 'I' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY I 112 " --> pdb=" O THR I 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER I 115 " --> pdb=" O THR I 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN I 155 " --> pdb=" O ASP I 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE I 156 " --> pdb=" O PRO I 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 152 through 156' Processing helix chain 'I' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN I 169 " --> pdb=" O GLN I 165 " (cutoff:3.500A) Processing helix chain 'I' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE I 205 " --> pdb=" O ASN I 202 " (cutoff:3.500A) Processing helix chain 'J' and resid 89 through 92 Processing helix chain 'J' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY J 112 " --> pdb=" O THR J 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER J 115 " --> pdb=" O THR J 111 " (cutoff:3.500A) Processing helix chain 'J' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN J 155 " --> pdb=" O ASP J 152 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE J 156 " --> pdb=" O PRO J 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 152 through 156' Processing helix chain 'J' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN J 169 " --> pdb=" O GLN J 165 " (cutoff:3.500A) Processing helix chain 'J' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE J 205 " --> pdb=" O ASN J 202 " (cutoff:3.500A) Processing helix chain 'K' and resid 89 through 92 Processing helix chain 'K' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY K 112 " --> pdb=" O THR K 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER K 115 " --> pdb=" O THR K 111 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN K 155 " --> pdb=" O ASP K 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE K 156 " --> pdb=" O PRO K 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 152 through 156' Processing helix chain 'K' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN K 169 " --> pdb=" O GLN K 165 " (cutoff:3.500A) Processing helix chain 'K' and resid 202 through 206 removed outlier: 3.674A pdb=" N PHE K 205 " --> pdb=" O ASN K 202 " (cutoff:3.500A) Processing helix chain 'L' and resid 89 through 92 Processing helix chain 'L' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY L 112 " --> pdb=" O THR L 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER L 115 " --> pdb=" O THR L 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN L 155 " --> pdb=" O ASP L 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE L 156 " --> pdb=" O PRO L 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 152 through 156' Processing helix chain 'L' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN L 169 " --> pdb=" O GLN L 165 " (cutoff:3.500A) Processing helix chain 'L' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE L 205 " --> pdb=" O ASN L 202 " (cutoff:3.500A) Processing helix chain 'M' and resid 89 through 92 Processing helix chain 'M' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY M 112 " --> pdb=" O THR M 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER M 115 " --> pdb=" O THR M 111 " (cutoff:3.500A) Processing helix chain 'M' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN M 155 " --> pdb=" O ASP M 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE M 156 " --> pdb=" O PRO M 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 152 through 156' Processing helix chain 'M' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN M 169 " --> pdb=" O GLN M 165 " (cutoff:3.500A) Processing helix chain 'M' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE M 205 " --> pdb=" O ASN M 202 " (cutoff:3.500A) Processing helix chain 'N' and resid 89 through 92 Processing helix chain 'N' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY N 112 " --> pdb=" O THR N 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER N 115 " --> pdb=" O THR N 111 " (cutoff:3.500A) Processing helix chain 'N' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN N 155 " --> pdb=" O ASP N 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE N 156 " --> pdb=" O PRO N 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 152 through 156' Processing helix chain 'N' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN N 169 " --> pdb=" O GLN N 165 " (cutoff:3.500A) Processing helix chain 'N' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE N 205 " --> pdb=" O ASN N 202 " (cutoff:3.500A) Processing helix chain 'O' and resid 89 through 92 Processing helix chain 'O' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY O 112 " --> pdb=" O THR O 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER O 115 " --> pdb=" O THR O 111 " (cutoff:3.500A) Processing helix chain 'O' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN O 155 " --> pdb=" O ASP O 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE O 156 " --> pdb=" O PRO O 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 152 through 156' Processing helix chain 'O' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN O 169 " --> pdb=" O GLN O 165 " (cutoff:3.500A) Processing helix chain 'O' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE O 205 " --> pdb=" O ASN O 202 " (cutoff:3.500A) Processing helix chain 'P' and resid 89 through 92 Processing helix chain 'P' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY P 112 " --> pdb=" O THR P 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER P 115 " --> pdb=" O THR P 111 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 156 removed outlier: 4.229A pdb=" N ASN P 155 " --> pdb=" O ASP P 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE P 156 " --> pdb=" O PRO P 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 152 through 156' Processing helix chain 'P' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN P 169 " --> pdb=" O GLN P 165 " (cutoff:3.500A) Processing helix chain 'P' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE P 205 " --> pdb=" O ASN P 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 89 through 92 Processing helix chain 'Q' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY Q 112 " --> pdb=" O THR Q 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER Q 115 " --> pdb=" O THR Q 111 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN Q 155 " --> pdb=" O ASP Q 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE Q 156 " --> pdb=" O PRO Q 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 152 through 156' Processing helix chain 'Q' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN Q 169 " --> pdb=" O GLN Q 165 " (cutoff:3.500A) Processing helix chain 'Q' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE Q 205 " --> pdb=" O ASN Q 202 " (cutoff:3.500A) Processing helix chain 'R' and resid 89 through 92 Processing helix chain 'R' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY R 112 " --> pdb=" O THR R 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER R 115 " --> pdb=" O THR R 111 " (cutoff:3.500A) Processing helix chain 'R' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN R 155 " --> pdb=" O ASP R 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE R 156 " --> pdb=" O PRO R 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 152 through 156' Processing helix chain 'R' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN R 169 " --> pdb=" O GLN R 165 " (cutoff:3.500A) Processing helix chain 'R' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE R 205 " --> pdb=" O ASN R 202 " (cutoff:3.500A) Processing helix chain 'S' and resid 89 through 92 Processing helix chain 'S' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY S 112 " --> pdb=" O THR S 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER S 115 " --> pdb=" O THR S 111 " (cutoff:3.500A) Processing helix chain 'S' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN S 155 " --> pdb=" O ASP S 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE S 156 " --> pdb=" O PRO S 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 152 through 156' Processing helix chain 'S' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN S 169 " --> pdb=" O GLN S 165 " (cutoff:3.500A) Processing helix chain 'S' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE S 205 " --> pdb=" O ASN S 202 " (cutoff:3.500A) Processing helix chain 'T' and resid 89 through 92 Processing helix chain 'T' and resid 108 through 115 removed outlier: 3.693A pdb=" N GLY T 112 " --> pdb=" O THR T 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER T 115 " --> pdb=" O THR T 111 " (cutoff:3.500A) Processing helix chain 'T' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN T 155 " --> pdb=" O ASP T 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE T 156 " --> pdb=" O PRO T 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 152 through 156' Processing helix chain 'T' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN T 169 " --> pdb=" O GLN T 165 " (cutoff:3.500A) Processing helix chain 'T' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE T 205 " --> pdb=" O ASN T 202 " (cutoff:3.500A) Processing helix chain 'U' and resid 89 through 92 Processing helix chain 'U' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY U 112 " --> pdb=" O THR U 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER U 115 " --> pdb=" O THR U 111 " (cutoff:3.500A) Processing helix chain 'U' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN U 155 " --> pdb=" O ASP U 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE U 156 " --> pdb=" O PRO U 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 152 through 156' Processing helix chain 'U' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN U 169 " --> pdb=" O GLN U 165 " (cutoff:3.500A) Processing helix chain 'U' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE U 205 " --> pdb=" O ASN U 202 " (cutoff:3.500A) Processing helix chain 'V' and resid 89 through 92 Processing helix chain 'V' and resid 108 through 115 removed outlier: 3.693A pdb=" N GLY V 112 " --> pdb=" O THR V 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER V 115 " --> pdb=" O THR V 111 " (cutoff:3.500A) Processing helix chain 'V' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN V 155 " --> pdb=" O ASP V 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE V 156 " --> pdb=" O PRO V 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 152 through 156' Processing helix chain 'V' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN V 169 " --> pdb=" O GLN V 165 " (cutoff:3.500A) Processing helix chain 'V' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE V 205 " --> pdb=" O ASN V 202 " (cutoff:3.500A) Processing helix chain 'W' and resid 89 through 92 Processing helix chain 'W' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY W 112 " --> pdb=" O THR W 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER W 115 " --> pdb=" O THR W 111 " (cutoff:3.500A) Processing helix chain 'W' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN W 155 " --> pdb=" O ASP W 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE W 156 " --> pdb=" O PRO W 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 152 through 156' Processing helix chain 'W' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN W 169 " --> pdb=" O GLN W 165 " (cutoff:3.500A) Processing helix chain 'W' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE W 205 " --> pdb=" O ASN W 202 " (cutoff:3.500A) Processing helix chain 'X' and resid 89 through 92 Processing helix chain 'X' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY X 112 " --> pdb=" O THR X 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER X 115 " --> pdb=" O THR X 111 " (cutoff:3.500A) Processing helix chain 'X' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN X 155 " --> pdb=" O ASP X 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE X 156 " --> pdb=" O PRO X 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 152 through 156' Processing helix chain 'X' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN X 169 " --> pdb=" O GLN X 165 " (cutoff:3.500A) Processing helix chain 'X' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE X 205 " --> pdb=" O ASN X 202 " (cutoff:3.500A) Processing helix chain 'Y' and resid 89 through 92 Processing helix chain 'Y' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY Y 112 " --> pdb=" O THR Y 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER Y 115 " --> pdb=" O THR Y 111 " (cutoff:3.500A) Processing helix chain 'Y' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN Y 155 " --> pdb=" O ASP Y 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE Y 156 " --> pdb=" O PRO Y 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 152 through 156' Processing helix chain 'Y' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN Y 169 " --> pdb=" O GLN Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE Y 205 " --> pdb=" O ASN Y 202 " (cutoff:3.500A) Processing helix chain 'Z' and resid 89 through 92 Processing helix chain 'Z' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY Z 112 " --> pdb=" O THR Z 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER Z 115 " --> pdb=" O THR Z 111 " (cutoff:3.500A) Processing helix chain 'Z' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN Z 155 " --> pdb=" O ASP Z 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE Z 156 " --> pdb=" O PRO Z 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 152 through 156' Processing helix chain 'Z' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN Z 169 " --> pdb=" O GLN Z 165 " (cutoff:3.500A) Processing helix chain 'Z' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE Z 205 " --> pdb=" O ASN Z 202 " (cutoff:3.500A) Processing helix chain '0' and resid 89 through 92 Processing helix chain '0' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 0 112 " --> pdb=" O THR 0 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 0 115 " --> pdb=" O THR 0 111 " (cutoff:3.500A) Processing helix chain '0' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 0 155 " --> pdb=" O ASP 0 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 0 156 " --> pdb=" O PRO 0 153 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 152 through 156' Processing helix chain '0' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 0 169 " --> pdb=" O GLN 0 165 " (cutoff:3.500A) Processing helix chain '0' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 0 205 " --> pdb=" O ASN 0 202 " (cutoff:3.500A) Processing helix chain '1' and resid 89 through 92 Processing helix chain '1' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 1 112 " --> pdb=" O THR 1 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER 1 115 " --> pdb=" O THR 1 111 " (cutoff:3.500A) Processing helix chain '1' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 1 155 " --> pdb=" O ASP 1 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 1 156 " --> pdb=" O PRO 1 153 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 152 through 156' Processing helix chain '1' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 1 169 " --> pdb=" O GLN 1 165 " (cutoff:3.500A) Processing helix chain '1' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 1 205 " --> pdb=" O ASN 1 202 " (cutoff:3.500A) Processing helix chain '2' and resid 89 through 92 Processing helix chain '2' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 2 112 " --> pdb=" O THR 2 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 2 115 " --> pdb=" O THR 2 111 " (cutoff:3.500A) Processing helix chain '2' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 2 155 " --> pdb=" O ASP 2 152 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE 2 156 " --> pdb=" O PRO 2 153 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 152 through 156' Processing helix chain '2' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN 2 169 " --> pdb=" O GLN 2 165 " (cutoff:3.500A) Processing helix chain '2' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 2 205 " --> pdb=" O ASN 2 202 " (cutoff:3.500A) Processing helix chain '3' and resid 89 through 92 Processing helix chain '3' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 3 112 " --> pdb=" O THR 3 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 3 115 " --> pdb=" O THR 3 111 " (cutoff:3.500A) Processing helix chain '3' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 3 155 " --> pdb=" O ASP 3 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE 3 156 " --> pdb=" O PRO 3 153 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 152 through 156' Processing helix chain '3' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 3 169 " --> pdb=" O GLN 3 165 " (cutoff:3.500A) Processing helix chain '3' and resid 202 through 206 removed outlier: 3.674A pdb=" N PHE 3 205 " --> pdb=" O ASN 3 202 " (cutoff:3.500A) Processing helix chain '4' and resid 89 through 92 Processing helix chain '4' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 4 112 " --> pdb=" O THR 4 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER 4 115 " --> pdb=" O THR 4 111 " (cutoff:3.500A) Processing helix chain '4' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 4 155 " --> pdb=" O ASP 4 152 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ILE 4 156 " --> pdb=" O PRO 4 153 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 152 through 156' Processing helix chain '4' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 4 169 " --> pdb=" O GLN 4 165 " (cutoff:3.500A) Processing helix chain '4' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 4 205 " --> pdb=" O ASN 4 202 " (cutoff:3.500A) Processing helix chain '5' and resid 89 through 92 Processing helix chain '5' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY 5 112 " --> pdb=" O THR 5 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER 5 115 " --> pdb=" O THR 5 111 " (cutoff:3.500A) Processing helix chain '5' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 5 155 " --> pdb=" O ASP 5 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 5 156 " --> pdb=" O PRO 5 153 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 152 through 156' Processing helix chain '5' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 5 169 " --> pdb=" O GLN 5 165 " (cutoff:3.500A) Processing helix chain '5' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 5 205 " --> pdb=" O ASN 5 202 " (cutoff:3.500A) Processing helix chain '6' and resid 89 through 92 Processing helix chain '6' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 6 112 " --> pdb=" O THR 6 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 6 115 " --> pdb=" O THR 6 111 " (cutoff:3.500A) Processing helix chain '6' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 6 155 " --> pdb=" O ASP 6 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 6 156 " --> pdb=" O PRO 6 153 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 152 through 156' Processing helix chain '6' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN 6 169 " --> pdb=" O GLN 6 165 " (cutoff:3.500A) Processing helix chain '6' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 6 205 " --> pdb=" O ASN 6 202 " (cutoff:3.500A) Processing helix chain '7' and resid 89 through 92 Processing helix chain '7' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 7 112 " --> pdb=" O THR 7 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 7 115 " --> pdb=" O THR 7 111 " (cutoff:3.500A) Processing helix chain '7' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 7 155 " --> pdb=" O ASP 7 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 7 156 " --> pdb=" O PRO 7 153 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 152 through 156' Processing helix chain '7' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 7 169 " --> pdb=" O GLN 7 165 " (cutoff:3.500A) Processing helix chain '7' and resid 202 through 206 removed outlier: 3.674A pdb=" N PHE 7 205 " --> pdb=" O ASN 7 202 " (cutoff:3.500A) Processing helix chain '8' and resid 89 through 92 Processing helix chain '8' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 8 112 " --> pdb=" O THR 8 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER 8 115 " --> pdb=" O THR 8 111 " (cutoff:3.500A) Processing helix chain '8' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 8 155 " --> pdb=" O ASP 8 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 8 156 " --> pdb=" O PRO 8 153 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 152 through 156' Processing helix chain '8' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 8 169 " --> pdb=" O GLN 8 165 " (cutoff:3.500A) Processing helix chain '8' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 8 205 " --> pdb=" O ASN 8 202 " (cutoff:3.500A) Processing helix chain '9' and resid 89 through 92 Processing helix chain '9' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY 9 112 " --> pdb=" O THR 9 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER 9 115 " --> pdb=" O THR 9 111 " (cutoff:3.500A) Processing helix chain '9' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN 9 155 " --> pdb=" O ASP 9 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE 9 156 " --> pdb=" O PRO 9 153 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 152 through 156' Processing helix chain '9' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN 9 169 " --> pdb=" O GLN 9 165 " (cutoff:3.500A) Processing helix chain '9' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE 9 205 " --> pdb=" O ASN 9 202 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 92 Processing helix chain 'a' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY a 112 " --> pdb=" O THR a 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER a 115 " --> pdb=" O THR a 111 " (cutoff:3.500A) Processing helix chain 'a' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN a 155 " --> pdb=" O ASP a 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE a 156 " --> pdb=" O PRO a 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 152 through 156' Processing helix chain 'a' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN a 169 " --> pdb=" O GLN a 165 " (cutoff:3.500A) Processing helix chain 'a' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE a 205 " --> pdb=" O ASN a 202 " (cutoff:3.500A) Processing helix chain 'b' and resid 89 through 92 Processing helix chain 'b' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY b 112 " --> pdb=" O THR b 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER b 115 " --> pdb=" O THR b 111 " (cutoff:3.500A) Processing helix chain 'b' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN b 155 " --> pdb=" O ASP b 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE b 156 " --> pdb=" O PRO b 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 152 through 156' Processing helix chain 'b' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN b 169 " --> pdb=" O GLN b 165 " (cutoff:3.500A) Processing helix chain 'b' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE b 205 " --> pdb=" O ASN b 202 " (cutoff:3.500A) Processing helix chain 'c' and resid 89 through 92 Processing helix chain 'c' and resid 108 through 115 removed outlier: 3.693A pdb=" N GLY c 112 " --> pdb=" O THR c 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER c 115 " --> pdb=" O THR c 111 " (cutoff:3.500A) Processing helix chain 'c' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN c 155 " --> pdb=" O ASP c 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE c 156 " --> pdb=" O PRO c 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 152 through 156' Processing helix chain 'c' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN c 169 " --> pdb=" O GLN c 165 " (cutoff:3.500A) Processing helix chain 'c' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE c 205 " --> pdb=" O ASN c 202 " (cutoff:3.500A) Processing helix chain 'd' and resid 89 through 92 Processing helix chain 'd' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY d 112 " --> pdb=" O THR d 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER d 115 " --> pdb=" O THR d 111 " (cutoff:3.500A) Processing helix chain 'd' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN d 155 " --> pdb=" O ASP d 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE d 156 " --> pdb=" O PRO d 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 152 through 156' Processing helix chain 'd' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN d 169 " --> pdb=" O GLN d 165 " (cutoff:3.500A) Processing helix chain 'd' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE d 205 " --> pdb=" O ASN d 202 " (cutoff:3.500A) Processing helix chain 'e' and resid 89 through 92 Processing helix chain 'e' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY e 112 " --> pdb=" O THR e 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER e 115 " --> pdb=" O THR e 111 " (cutoff:3.500A) Processing helix chain 'e' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN e 155 " --> pdb=" O ASP e 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE e 156 " --> pdb=" O PRO e 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 152 through 156' Processing helix chain 'e' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN e 169 " --> pdb=" O GLN e 165 " (cutoff:3.500A) Processing helix chain 'e' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE e 205 " --> pdb=" O ASN e 202 " (cutoff:3.500A) Processing helix chain 'f' and resid 89 through 92 Processing helix chain 'f' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY f 112 " --> pdb=" O THR f 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER f 115 " --> pdb=" O THR f 111 " (cutoff:3.500A) Processing helix chain 'f' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN f 155 " --> pdb=" O ASP f 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE f 156 " --> pdb=" O PRO f 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 152 through 156' Processing helix chain 'f' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN f 169 " --> pdb=" O GLN f 165 " (cutoff:3.500A) Processing helix chain 'f' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE f 205 " --> pdb=" O ASN f 202 " (cutoff:3.500A) Processing helix chain 'g' and resid 89 through 92 Processing helix chain 'g' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY g 112 " --> pdb=" O THR g 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER g 115 " --> pdb=" O THR g 111 " (cutoff:3.500A) Processing helix chain 'g' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN g 155 " --> pdb=" O ASP g 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE g 156 " --> pdb=" O PRO g 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 152 through 156' Processing helix chain 'g' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN g 169 " --> pdb=" O GLN g 165 " (cutoff:3.500A) Processing helix chain 'g' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE g 205 " --> pdb=" O ASN g 202 " (cutoff:3.500A) Processing helix chain 'h' and resid 89 through 92 Processing helix chain 'h' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY h 112 " --> pdb=" O THR h 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER h 115 " --> pdb=" O THR h 111 " (cutoff:3.500A) Processing helix chain 'h' and resid 152 through 156 removed outlier: 4.229A pdb=" N ASN h 155 " --> pdb=" O ASP h 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE h 156 " --> pdb=" O PRO h 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 152 through 156' Processing helix chain 'h' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN h 169 " --> pdb=" O GLN h 165 " (cutoff:3.500A) Processing helix chain 'h' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE h 205 " --> pdb=" O ASN h 202 " (cutoff:3.500A) Processing helix chain 'i' and resid 89 through 92 Processing helix chain 'i' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY i 112 " --> pdb=" O THR i 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER i 115 " --> pdb=" O THR i 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN i 155 " --> pdb=" O ASP i 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE i 156 " --> pdb=" O PRO i 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 152 through 156' Processing helix chain 'i' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN i 169 " --> pdb=" O GLN i 165 " (cutoff:3.500A) Processing helix chain 'i' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE i 205 " --> pdb=" O ASN i 202 " (cutoff:3.500A) Processing helix chain 'j' and resid 89 through 92 Processing helix chain 'j' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY j 112 " --> pdb=" O THR j 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER j 115 " --> pdb=" O THR j 111 " (cutoff:3.500A) Processing helix chain 'j' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN j 155 " --> pdb=" O ASP j 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE j 156 " --> pdb=" O PRO j 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 152 through 156' Processing helix chain 'j' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN j 169 " --> pdb=" O GLN j 165 " (cutoff:3.500A) Processing helix chain 'j' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE j 205 " --> pdb=" O ASN j 202 " (cutoff:3.500A) Processing helix chain 'k' and resid 89 through 92 Processing helix chain 'k' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY k 112 " --> pdb=" O THR k 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER k 115 " --> pdb=" O THR k 111 " (cutoff:3.500A) Processing helix chain 'k' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN k 155 " --> pdb=" O ASP k 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE k 156 " --> pdb=" O PRO k 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 152 through 156' Processing helix chain 'k' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN k 169 " --> pdb=" O GLN k 165 " (cutoff:3.500A) Processing helix chain 'k' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE k 205 " --> pdb=" O ASN k 202 " (cutoff:3.500A) Processing helix chain 'l' and resid 89 through 92 Processing helix chain 'l' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY l 112 " --> pdb=" O THR l 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER l 115 " --> pdb=" O THR l 111 " (cutoff:3.500A) Processing helix chain 'l' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN l 155 " --> pdb=" O ASP l 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE l 156 " --> pdb=" O PRO l 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 152 through 156' Processing helix chain 'l' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN l 169 " --> pdb=" O GLN l 165 " (cutoff:3.500A) Processing helix chain 'l' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE l 205 " --> pdb=" O ASN l 202 " (cutoff:3.500A) Processing helix chain 'm' and resid 89 through 92 Processing helix chain 'm' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY m 112 " --> pdb=" O THR m 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER m 115 " --> pdb=" O THR m 111 " (cutoff:3.500A) Processing helix chain 'm' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN m 155 " --> pdb=" O ASP m 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE m 156 " --> pdb=" O PRO m 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 152 through 156' Processing helix chain 'm' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN m 169 " --> pdb=" O GLN m 165 " (cutoff:3.500A) Processing helix chain 'm' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE m 205 " --> pdb=" O ASN m 202 " (cutoff:3.500A) Processing helix chain 'n' and resid 89 through 92 Processing helix chain 'n' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY n 112 " --> pdb=" O THR n 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER n 115 " --> pdb=" O THR n 111 " (cutoff:3.500A) Processing helix chain 'n' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN n 155 " --> pdb=" O ASP n 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE n 156 " --> pdb=" O PRO n 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 152 through 156' Processing helix chain 'n' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN n 169 " --> pdb=" O GLN n 165 " (cutoff:3.500A) Processing helix chain 'n' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE n 205 " --> pdb=" O ASN n 202 " (cutoff:3.500A) Processing helix chain 'o' and resid 89 through 92 Processing helix chain 'o' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY o 112 " --> pdb=" O THR o 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER o 115 " --> pdb=" O THR o 111 " (cutoff:3.500A) Processing helix chain 'o' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN o 155 " --> pdb=" O ASP o 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE o 156 " --> pdb=" O PRO o 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 152 through 156' Processing helix chain 'o' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN o 169 " --> pdb=" O GLN o 165 " (cutoff:3.500A) Processing helix chain 'o' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE o 205 " --> pdb=" O ASN o 202 " (cutoff:3.500A) Processing helix chain 'p' and resid 89 through 92 Processing helix chain 'p' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY p 112 " --> pdb=" O THR p 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER p 115 " --> pdb=" O THR p 111 " (cutoff:3.500A) Processing helix chain 'p' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN p 155 " --> pdb=" O ASP p 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE p 156 " --> pdb=" O PRO p 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 152 through 156' Processing helix chain 'p' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN p 169 " --> pdb=" O GLN p 165 " (cutoff:3.500A) Processing helix chain 'p' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE p 205 " --> pdb=" O ASN p 202 " (cutoff:3.500A) Processing helix chain 'q' and resid 89 through 92 Processing helix chain 'q' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY q 112 " --> pdb=" O THR q 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER q 115 " --> pdb=" O THR q 111 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN q 155 " --> pdb=" O ASP q 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE q 156 " --> pdb=" O PRO q 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 152 through 156' Processing helix chain 'q' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN q 169 " --> pdb=" O GLN q 165 " (cutoff:3.500A) Processing helix chain 'q' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE q 205 " --> pdb=" O ASN q 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 92 Processing helix chain 'r' and resid 108 through 115 removed outlier: 3.695A pdb=" N GLY r 112 " --> pdb=" O THR r 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER r 115 " --> pdb=" O THR r 111 " (cutoff:3.500A) Processing helix chain 'r' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN r 155 " --> pdb=" O ASP r 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE r 156 " --> pdb=" O PRO r 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 152 through 156' Processing helix chain 'r' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN r 169 " --> pdb=" O GLN r 165 " (cutoff:3.500A) Processing helix chain 'r' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE r 205 " --> pdb=" O ASN r 202 " (cutoff:3.500A) Processing helix chain 's' and resid 89 through 92 Processing helix chain 's' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY s 112 " --> pdb=" O THR s 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER s 115 " --> pdb=" O THR s 111 " (cutoff:3.500A) Processing helix chain 's' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN s 155 " --> pdb=" O ASP s 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE s 156 " --> pdb=" O PRO s 153 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 152 through 156' Processing helix chain 's' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN s 169 " --> pdb=" O GLN s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE s 205 " --> pdb=" O ASN s 202 " (cutoff:3.500A) Processing helix chain 't' and resid 89 through 92 Processing helix chain 't' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY t 112 " --> pdb=" O THR t 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER t 115 " --> pdb=" O THR t 111 " (cutoff:3.500A) Processing helix chain 't' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN t 155 " --> pdb=" O ASP t 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE t 156 " --> pdb=" O PRO t 153 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 152 through 156' Processing helix chain 't' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN t 169 " --> pdb=" O GLN t 165 " (cutoff:3.500A) Processing helix chain 't' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE t 205 " --> pdb=" O ASN t 202 " (cutoff:3.500A) Processing helix chain 'u' and resid 89 through 92 Processing helix chain 'u' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY u 112 " --> pdb=" O THR u 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER u 115 " --> pdb=" O THR u 111 " (cutoff:3.500A) Processing helix chain 'u' and resid 152 through 156 removed outlier: 4.229A pdb=" N ASN u 155 " --> pdb=" O ASP u 152 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE u 156 " --> pdb=" O PRO u 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 152 through 156' Processing helix chain 'u' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN u 169 " --> pdb=" O GLN u 165 " (cutoff:3.500A) Processing helix chain 'u' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE u 205 " --> pdb=" O ASN u 202 " (cutoff:3.500A) Processing helix chain 'v' and resid 89 through 92 Processing helix chain 'v' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY v 112 " --> pdb=" O THR v 108 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER v 115 " --> pdb=" O THR v 111 " (cutoff:3.500A) Processing helix chain 'v' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN v 155 " --> pdb=" O ASP v 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE v 156 " --> pdb=" O PRO v 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 152 through 156' Processing helix chain 'v' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN v 169 " --> pdb=" O GLN v 165 " (cutoff:3.500A) Processing helix chain 'v' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE v 205 " --> pdb=" O ASN v 202 " (cutoff:3.500A) Processing helix chain 'w' and resid 89 through 92 Processing helix chain 'w' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY w 112 " --> pdb=" O THR w 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER w 115 " --> pdb=" O THR w 111 " (cutoff:3.500A) Processing helix chain 'w' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN w 155 " --> pdb=" O ASP w 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE w 156 " --> pdb=" O PRO w 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 152 through 156' Processing helix chain 'w' and resid 160 through 169 removed outlier: 3.781A pdb=" N GLN w 169 " --> pdb=" O GLN w 165 " (cutoff:3.500A) Processing helix chain 'w' and resid 202 through 206 removed outlier: 3.676A pdb=" N PHE w 205 " --> pdb=" O ASN w 202 " (cutoff:3.500A) Processing helix chain 'x' and resid 89 through 92 Processing helix chain 'x' and resid 108 through 115 removed outlier: 3.694A pdb=" N GLY x 112 " --> pdb=" O THR x 108 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N SER x 115 " --> pdb=" O THR x 111 " (cutoff:3.500A) Processing helix chain 'x' and resid 152 through 156 removed outlier: 4.228A pdb=" N ASN x 155 " --> pdb=" O ASP x 152 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE x 156 " --> pdb=" O PRO x 153 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 152 through 156' Processing helix chain 'x' and resid 160 through 169 removed outlier: 3.782A pdb=" N GLN x 169 " --> pdb=" O GLN x 165 " (cutoff:3.500A) Processing helix chain 'x' and resid 202 through 206 removed outlier: 3.675A pdb=" N PHE x 205 " --> pdb=" O ASN x 202 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG A 68 " --> pdb=" O PHE A 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE A 244 " --> pdb=" O ARG A 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY A 70 " --> pdb=" O VAL A 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL A 242 " --> pdb=" O GLY A 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP A 72 " --> pdb=" O TRP A 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP A 74 " --> pdb=" O LEU A 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU A 236 " --> pdb=" O LEU A 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER A 78 " --> pdb=" O GLY A 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY A 234 " --> pdb=" O SER A 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL A 80 " --> pdb=" O THR A 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR A 232 " --> pdb=" O VAL A 80 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE A 94 " --> pdb=" O GLN A 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN A 215 " --> pdb=" O ILE A 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL A 96 " --> pdb=" O ILE A 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE A 213 " --> pdb=" O VAL A 96 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 119 through 120 Processing sheet with id= 4, first strand: chain 'A' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE A 363 " --> pdb=" O ASP A 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA A 262 " --> pdb=" O PHE A 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE A 361 " --> pdb=" O ALA A 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA A 366 " --> pdb=" O SER A 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER A 287 " --> pdb=" O ALA A 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL A 336 " --> pdb=" O TYR A 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY A 332 " --> pdb=" O PRO A 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY A 317 " --> pdb=" O PRO A 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE A 344 " --> pdb=" O VAL A 279 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG B 68 " --> pdb=" O PHE B 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE B 244 " --> pdb=" O ARG B 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY B 70 " --> pdb=" O VAL B 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL B 242 " --> pdb=" O GLY B 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP B 72 " --> pdb=" O TRP B 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP B 74 " --> pdb=" O LEU B 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU B 236 " --> pdb=" O LEU B 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER B 78 " --> pdb=" O GLY B 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY B 234 " --> pdb=" O SER B 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL B 80 " --> pdb=" O THR B 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR B 232 " --> pdb=" O VAL B 80 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE B 94 " --> pdb=" O GLN B 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN B 215 " --> pdb=" O ILE B 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL B 96 " --> pdb=" O ILE B 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE B 213 " --> pdb=" O VAL B 96 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 119 through 120 Processing sheet with id= 8, first strand: chain 'B' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE B 363 " --> pdb=" O ASP B 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA B 262 " --> pdb=" O PHE B 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE B 361 " --> pdb=" O ALA B 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA B 366 " --> pdb=" O SER B 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER B 287 " --> pdb=" O ALA B 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL B 336 " --> pdb=" O TYR B 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY B 332 " --> pdb=" O PRO B 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY B 317 " --> pdb=" O PRO B 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE B 344 " --> pdb=" O VAL B 279 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG C 68 " --> pdb=" O PHE C 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE C 244 " --> pdb=" O ARG C 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY C 70 " --> pdb=" O VAL C 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL C 242 " --> pdb=" O GLY C 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP C 72 " --> pdb=" O TRP C 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP C 74 " --> pdb=" O LEU C 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU C 236 " --> pdb=" O LEU C 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER C 78 " --> pdb=" O GLY C 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY C 234 " --> pdb=" O SER C 78 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL C 80 " --> pdb=" O THR C 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR C 232 " --> pdb=" O VAL C 80 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 94 through 99 removed outlier: 6.604A pdb=" N ILE C 94 " --> pdb=" O GLN C 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN C 215 " --> pdb=" O ILE C 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL C 96 " --> pdb=" O ILE C 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE C 213 " --> pdb=" O VAL C 96 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 119 through 120 Processing sheet with id= 12, first strand: chain 'C' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE C 363 " --> pdb=" O ASP C 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA C 262 " --> pdb=" O PHE C 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE C 361 " --> pdb=" O ALA C 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA C 366 " --> pdb=" O SER C 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER C 287 " --> pdb=" O ALA C 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL C 336 " --> pdb=" O TYR C 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY C 332 " --> pdb=" O PRO C 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY C 317 " --> pdb=" O PRO C 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE C 344 " --> pdb=" O VAL C 279 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG D 68 " --> pdb=" O PHE D 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE D 244 " --> pdb=" O ARG D 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY D 70 " --> pdb=" O VAL D 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL D 242 " --> pdb=" O GLY D 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP D 72 " --> pdb=" O TRP D 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP D 74 " --> pdb=" O LEU D 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU D 236 " --> pdb=" O LEU D 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER D 78 " --> pdb=" O GLY D 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY D 234 " --> pdb=" O SER D 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL D 80 " --> pdb=" O THR D 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR D 232 " --> pdb=" O VAL D 80 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE D 94 " --> pdb=" O GLN D 215 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLN D 215 " --> pdb=" O ILE D 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL D 96 " --> pdb=" O ILE D 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE D 213 " --> pdb=" O VAL D 96 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 119 through 120 Processing sheet with id= 16, first strand: chain 'D' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE D 363 " --> pdb=" O ASP D 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA D 262 " --> pdb=" O PHE D 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE D 361 " --> pdb=" O ALA D 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA D 366 " --> pdb=" O SER D 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER D 287 " --> pdb=" O ALA D 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL D 336 " --> pdb=" O TYR D 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY D 332 " --> pdb=" O PRO D 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY D 317 " --> pdb=" O PRO D 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE D 344 " --> pdb=" O VAL D 279 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG E 68 " --> pdb=" O PHE E 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE E 244 " --> pdb=" O ARG E 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY E 70 " --> pdb=" O VAL E 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL E 242 " --> pdb=" O GLY E 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP E 72 " --> pdb=" O TRP E 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP E 74 " --> pdb=" O LEU E 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU E 236 " --> pdb=" O LEU E 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER E 78 " --> pdb=" O GLY E 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY E 234 " --> pdb=" O SER E 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL E 80 " --> pdb=" O THR E 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR E 232 " --> pdb=" O VAL E 80 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE E 94 " --> pdb=" O GLN E 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN E 215 " --> pdb=" O ILE E 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL E 96 " --> pdb=" O ILE E 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE E 213 " --> pdb=" O VAL E 96 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 119 through 120 Processing sheet with id= 20, first strand: chain 'E' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE E 363 " --> pdb=" O ASP E 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA E 262 " --> pdb=" O PHE E 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE E 361 " --> pdb=" O ALA E 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA E 366 " --> pdb=" O SER E 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER E 287 " --> pdb=" O ALA E 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL E 336 " --> pdb=" O TYR E 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY E 332 " --> pdb=" O PRO E 292 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N GLY E 317 " --> pdb=" O PRO E 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE E 344 " --> pdb=" O VAL E 279 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG F 68 " --> pdb=" O PHE F 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE F 244 " --> pdb=" O ARG F 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY F 70 " --> pdb=" O VAL F 242 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N VAL F 242 " --> pdb=" O GLY F 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP F 72 " --> pdb=" O TRP F 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP F 74 " --> pdb=" O LEU F 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU F 236 " --> pdb=" O LEU F 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER F 78 " --> pdb=" O GLY F 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY F 234 " --> pdb=" O SER F 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL F 80 " --> pdb=" O THR F 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR F 232 " --> pdb=" O VAL F 80 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE F 94 " --> pdb=" O GLN F 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN F 215 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL F 96 " --> pdb=" O ILE F 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE F 213 " --> pdb=" O VAL F 96 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 119 through 120 Processing sheet with id= 24, first strand: chain 'F' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE F 363 " --> pdb=" O ASP F 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA F 262 " --> pdb=" O PHE F 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE F 361 " --> pdb=" O ALA F 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA F 366 " --> pdb=" O SER F 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER F 287 " --> pdb=" O ALA F 366 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL F 336 " --> pdb=" O TYR F 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY F 332 " --> pdb=" O PRO F 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY F 317 " --> pdb=" O PRO F 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE F 344 " --> pdb=" O VAL F 279 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG G 68 " --> pdb=" O PHE G 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE G 244 " --> pdb=" O ARG G 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY G 70 " --> pdb=" O VAL G 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL G 242 " --> pdb=" O GLY G 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP G 72 " --> pdb=" O TRP G 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP G 74 " --> pdb=" O LEU G 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU G 236 " --> pdb=" O LEU G 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER G 78 " --> pdb=" O GLY G 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY G 234 " --> pdb=" O SER G 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL G 80 " --> pdb=" O THR G 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR G 232 " --> pdb=" O VAL G 80 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE G 94 " --> pdb=" O GLN G 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN G 215 " --> pdb=" O ILE G 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL G 96 " --> pdb=" O ILE G 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE G 213 " --> pdb=" O VAL G 96 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 119 through 120 Processing sheet with id= 28, first strand: chain 'G' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE G 363 " --> pdb=" O ASP G 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA G 262 " --> pdb=" O PHE G 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE G 361 " --> pdb=" O ALA G 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA G 366 " --> pdb=" O SER G 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER G 287 " --> pdb=" O ALA G 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL G 336 " --> pdb=" O TYR G 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY G 332 " --> pdb=" O PRO G 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY G 317 " --> pdb=" O PRO G 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE G 344 " --> pdb=" O VAL G 279 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG H 68 " --> pdb=" O PHE H 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE H 244 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY H 70 " --> pdb=" O VAL H 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL H 242 " --> pdb=" O GLY H 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP H 72 " --> pdb=" O TRP H 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP H 74 " --> pdb=" O LEU H 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU H 236 " --> pdb=" O LEU H 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER H 78 " --> pdb=" O GLY H 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY H 234 " --> pdb=" O SER H 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL H 80 " --> pdb=" O THR H 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR H 232 " --> pdb=" O VAL H 80 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE H 94 " --> pdb=" O GLN H 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN H 215 " --> pdb=" O ILE H 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL H 96 " --> pdb=" O ILE H 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE H 213 " --> pdb=" O VAL H 96 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 119 through 120 Processing sheet with id= 32, first strand: chain 'H' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE H 363 " --> pdb=" O ASP H 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA H 262 " --> pdb=" O PHE H 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE H 361 " --> pdb=" O ALA H 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA H 366 " --> pdb=" O SER H 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER H 287 " --> pdb=" O ALA H 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL H 336 " --> pdb=" O TYR H 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY H 332 " --> pdb=" O PRO H 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY H 317 " --> pdb=" O PRO H 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE H 344 " --> pdb=" O VAL H 279 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG I 68 " --> pdb=" O PHE I 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE I 244 " --> pdb=" O ARG I 68 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N GLY I 70 " --> pdb=" O VAL I 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL I 242 " --> pdb=" O GLY I 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP I 72 " --> pdb=" O TRP I 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP I 74 " --> pdb=" O LEU I 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU I 236 " --> pdb=" O LEU I 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER I 78 " --> pdb=" O GLY I 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY I 234 " --> pdb=" O SER I 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL I 80 " --> pdb=" O THR I 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR I 232 " --> pdb=" O VAL I 80 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE I 94 " --> pdb=" O GLN I 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN I 215 " --> pdb=" O ILE I 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL I 96 " --> pdb=" O ILE I 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE I 213 " --> pdb=" O VAL I 96 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 119 through 120 Processing sheet with id= 36, first strand: chain 'I' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE I 363 " --> pdb=" O ASP I 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA I 262 " --> pdb=" O PHE I 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE I 361 " --> pdb=" O ALA I 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA I 366 " --> pdb=" O SER I 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER I 287 " --> pdb=" O ALA I 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL I 336 " --> pdb=" O TYR I 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY I 332 " --> pdb=" O PRO I 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY I 317 " --> pdb=" O PRO I 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE I 344 " --> pdb=" O VAL I 279 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG J 68 " --> pdb=" O PHE J 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE J 244 " --> pdb=" O ARG J 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY J 70 " --> pdb=" O VAL J 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL J 242 " --> pdb=" O GLY J 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP J 72 " --> pdb=" O TRP J 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP J 74 " --> pdb=" O LEU J 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU J 236 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER J 78 " --> pdb=" O GLY J 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY J 234 " --> pdb=" O SER J 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL J 80 " --> pdb=" O THR J 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR J 232 " --> pdb=" O VAL J 80 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE J 94 " --> pdb=" O GLN J 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN J 215 " --> pdb=" O ILE J 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL J 96 " --> pdb=" O ILE J 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE J 213 " --> pdb=" O VAL J 96 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 119 through 120 Processing sheet with id= 40, first strand: chain 'J' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE J 363 " --> pdb=" O ASP J 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA J 262 " --> pdb=" O PHE J 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE J 361 " --> pdb=" O ALA J 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA J 366 " --> pdb=" O SER J 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER J 287 " --> pdb=" O ALA J 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL J 336 " --> pdb=" O TYR J 288 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N GLY J 332 " --> pdb=" O PRO J 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY J 317 " --> pdb=" O PRO J 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE J 344 " --> pdb=" O VAL J 279 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG K 68 " --> pdb=" O PHE K 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE K 244 " --> pdb=" O ARG K 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY K 70 " --> pdb=" O VAL K 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL K 242 " --> pdb=" O GLY K 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP K 72 " --> pdb=" O TRP K 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP K 74 " --> pdb=" O LEU K 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU K 236 " --> pdb=" O LEU K 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER K 78 " --> pdb=" O GLY K 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY K 234 " --> pdb=" O SER K 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL K 80 " --> pdb=" O THR K 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR K 232 " --> pdb=" O VAL K 80 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE K 94 " --> pdb=" O GLN K 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN K 215 " --> pdb=" O ILE K 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL K 96 " --> pdb=" O ILE K 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE K 213 " --> pdb=" O VAL K 96 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 119 through 120 Processing sheet with id= 44, first strand: chain 'K' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE K 363 " --> pdb=" O ASP K 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA K 262 " --> pdb=" O PHE K 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE K 361 " --> pdb=" O ALA K 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA K 366 " --> pdb=" O SER K 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER K 287 " --> pdb=" O ALA K 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL K 336 " --> pdb=" O TYR K 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY K 332 " --> pdb=" O PRO K 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY K 317 " --> pdb=" O PRO K 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE K 344 " --> pdb=" O VAL K 279 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG L 68 " --> pdb=" O PHE L 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE L 244 " --> pdb=" O ARG L 68 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N GLY L 70 " --> pdb=" O VAL L 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL L 242 " --> pdb=" O GLY L 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP L 72 " --> pdb=" O TRP L 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP L 74 " --> pdb=" O LEU L 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU L 236 " --> pdb=" O LEU L 76 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER L 78 " --> pdb=" O GLY L 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY L 234 " --> pdb=" O SER L 78 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL L 80 " --> pdb=" O THR L 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR L 232 " --> pdb=" O VAL L 80 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE L 94 " --> pdb=" O GLN L 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN L 215 " --> pdb=" O ILE L 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL L 96 " --> pdb=" O ILE L 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE L 213 " --> pdb=" O VAL L 96 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 119 through 120 Processing sheet with id= 48, first strand: chain 'L' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE L 363 " --> pdb=" O ASP L 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA L 262 " --> pdb=" O PHE L 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE L 361 " --> pdb=" O ALA L 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA L 366 " --> pdb=" O SER L 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER L 287 " --> pdb=" O ALA L 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL L 336 " --> pdb=" O TYR L 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY L 332 " --> pdb=" O PRO L 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY L 317 " --> pdb=" O PRO L 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE L 344 " --> pdb=" O VAL L 279 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG M 68 " --> pdb=" O PHE M 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE M 244 " --> pdb=" O ARG M 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY M 70 " --> pdb=" O VAL M 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL M 242 " --> pdb=" O GLY M 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP M 72 " --> pdb=" O TRP M 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP M 74 " --> pdb=" O LEU M 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU M 236 " --> pdb=" O LEU M 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER M 78 " --> pdb=" O GLY M 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY M 234 " --> pdb=" O SER M 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL M 80 " --> pdb=" O THR M 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR M 232 " --> pdb=" O VAL M 80 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE M 94 " --> pdb=" O GLN M 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN M 215 " --> pdb=" O ILE M 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL M 96 " --> pdb=" O ILE M 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE M 213 " --> pdb=" O VAL M 96 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 119 through 120 Processing sheet with id= 52, first strand: chain 'M' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE M 363 " --> pdb=" O ASP M 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA M 262 " --> pdb=" O PHE M 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE M 361 " --> pdb=" O ALA M 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA M 366 " --> pdb=" O SER M 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER M 287 " --> pdb=" O ALA M 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL M 336 " --> pdb=" O TYR M 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY M 332 " --> pdb=" O PRO M 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY M 317 " --> pdb=" O PRO M 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE M 344 " --> pdb=" O VAL M 279 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG N 68 " --> pdb=" O PHE N 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE N 244 " --> pdb=" O ARG N 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY N 70 " --> pdb=" O VAL N 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL N 242 " --> pdb=" O GLY N 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP N 72 " --> pdb=" O TRP N 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP N 74 " --> pdb=" O LEU N 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU N 236 " --> pdb=" O LEU N 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER N 78 " --> pdb=" O GLY N 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY N 234 " --> pdb=" O SER N 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL N 80 " --> pdb=" O THR N 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR N 232 " --> pdb=" O VAL N 80 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE N 94 " --> pdb=" O GLN N 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN N 215 " --> pdb=" O ILE N 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL N 96 " --> pdb=" O ILE N 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE N 213 " --> pdb=" O VAL N 96 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 119 through 120 Processing sheet with id= 56, first strand: chain 'N' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE N 363 " --> pdb=" O ASP N 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA N 262 " --> pdb=" O PHE N 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE N 361 " --> pdb=" O ALA N 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA N 366 " --> pdb=" O SER N 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER N 287 " --> pdb=" O ALA N 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL N 336 " --> pdb=" O TYR N 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY N 332 " --> pdb=" O PRO N 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY N 317 " --> pdb=" O PRO N 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE N 344 " --> pdb=" O VAL N 279 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG O 68 " --> pdb=" O PHE O 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE O 244 " --> pdb=" O ARG O 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY O 70 " --> pdb=" O VAL O 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL O 242 " --> pdb=" O GLY O 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP O 72 " --> pdb=" O TRP O 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP O 74 " --> pdb=" O LEU O 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU O 236 " --> pdb=" O LEU O 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER O 78 " --> pdb=" O GLY O 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY O 234 " --> pdb=" O SER O 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL O 80 " --> pdb=" O THR O 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR O 232 " --> pdb=" O VAL O 80 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE O 94 " --> pdb=" O GLN O 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN O 215 " --> pdb=" O ILE O 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL O 96 " --> pdb=" O ILE O 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE O 213 " --> pdb=" O VAL O 96 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 119 through 120 Processing sheet with id= 60, first strand: chain 'O' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE O 363 " --> pdb=" O ASP O 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA O 262 " --> pdb=" O PHE O 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE O 361 " --> pdb=" O ALA O 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA O 366 " --> pdb=" O SER O 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER O 287 " --> pdb=" O ALA O 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL O 336 " --> pdb=" O TYR O 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY O 332 " --> pdb=" O PRO O 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY O 317 " --> pdb=" O PRO O 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE O 344 " --> pdb=" O VAL O 279 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 67 through 81 removed outlier: 5.381A pdb=" N ARG P 68 " --> pdb=" O PHE P 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE P 244 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY P 70 " --> pdb=" O VAL P 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL P 242 " --> pdb=" O GLY P 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP P 72 " --> pdb=" O TRP P 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP P 74 " --> pdb=" O LEU P 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU P 236 " --> pdb=" O LEU P 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER P 78 " --> pdb=" O GLY P 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY P 234 " --> pdb=" O SER P 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL P 80 " --> pdb=" O THR P 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR P 232 " --> pdb=" O VAL P 80 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE P 94 " --> pdb=" O GLN P 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN P 215 " --> pdb=" O ILE P 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL P 96 " --> pdb=" O ILE P 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE P 213 " --> pdb=" O VAL P 96 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 119 through 120 Processing sheet with id= 64, first strand: chain 'P' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE P 363 " --> pdb=" O ASP P 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA P 262 " --> pdb=" O PHE P 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE P 361 " --> pdb=" O ALA P 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA P 366 " --> pdb=" O SER P 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER P 287 " --> pdb=" O ALA P 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL P 336 " --> pdb=" O TYR P 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY P 332 " --> pdb=" O PRO P 292 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N GLY P 317 " --> pdb=" O PRO P 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE P 344 " --> pdb=" O VAL P 279 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG Q 68 " --> pdb=" O PHE Q 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE Q 244 " --> pdb=" O ARG Q 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY Q 70 " --> pdb=" O VAL Q 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL Q 242 " --> pdb=" O GLY Q 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP Q 72 " --> pdb=" O TRP Q 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP Q 74 " --> pdb=" O LEU Q 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU Q 236 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER Q 78 " --> pdb=" O GLY Q 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY Q 234 " --> pdb=" O SER Q 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL Q 80 " --> pdb=" O THR Q 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR Q 232 " --> pdb=" O VAL Q 80 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE Q 94 " --> pdb=" O GLN Q 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN Q 215 " --> pdb=" O ILE Q 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL Q 96 " --> pdb=" O ILE Q 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE Q 213 " --> pdb=" O VAL Q 96 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 119 through 120 Processing sheet with id= 68, first strand: chain 'Q' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE Q 363 " --> pdb=" O ASP Q 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA Q 262 " --> pdb=" O PHE Q 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE Q 361 " --> pdb=" O ALA Q 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA Q 366 " --> pdb=" O SER Q 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER Q 287 " --> pdb=" O ALA Q 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL Q 336 " --> pdb=" O TYR Q 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY Q 332 " --> pdb=" O PRO Q 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY Q 317 " --> pdb=" O PRO Q 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE Q 344 " --> pdb=" O VAL Q 279 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG R 68 " --> pdb=" O PHE R 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE R 244 " --> pdb=" O ARG R 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY R 70 " --> pdb=" O VAL R 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL R 242 " --> pdb=" O GLY R 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP R 72 " --> pdb=" O TRP R 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP R 74 " --> pdb=" O LEU R 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU R 236 " --> pdb=" O LEU R 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER R 78 " --> pdb=" O GLY R 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY R 234 " --> pdb=" O SER R 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL R 80 " --> pdb=" O THR R 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR R 232 " --> pdb=" O VAL R 80 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE R 94 " --> pdb=" O GLN R 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN R 215 " --> pdb=" O ILE R 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL R 96 " --> pdb=" O ILE R 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE R 213 " --> pdb=" O VAL R 96 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 119 through 120 Processing sheet with id= 72, first strand: chain 'R' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE R 363 " --> pdb=" O ASP R 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA R 262 " --> pdb=" O PHE R 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE R 361 " --> pdb=" O ALA R 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA R 366 " --> pdb=" O SER R 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER R 287 " --> pdb=" O ALA R 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL R 336 " --> pdb=" O TYR R 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY R 332 " --> pdb=" O PRO R 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY R 317 " --> pdb=" O PRO R 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE R 344 " --> pdb=" O VAL R 279 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG S 68 " --> pdb=" O PHE S 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE S 244 " --> pdb=" O ARG S 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY S 70 " --> pdb=" O VAL S 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL S 242 " --> pdb=" O GLY S 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP S 72 " --> pdb=" O TRP S 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP S 74 " --> pdb=" O LEU S 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU S 236 " --> pdb=" O LEU S 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER S 78 " --> pdb=" O GLY S 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY S 234 " --> pdb=" O SER S 78 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL S 80 " --> pdb=" O THR S 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR S 232 " --> pdb=" O VAL S 80 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 94 through 99 removed outlier: 6.604A pdb=" N ILE S 94 " --> pdb=" O GLN S 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN S 215 " --> pdb=" O ILE S 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL S 96 " --> pdb=" O ILE S 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE S 213 " --> pdb=" O VAL S 96 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 119 through 120 Processing sheet with id= 76, first strand: chain 'S' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE S 363 " --> pdb=" O ASP S 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA S 262 " --> pdb=" O PHE S 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE S 361 " --> pdb=" O ALA S 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA S 366 " --> pdb=" O SER S 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER S 287 " --> pdb=" O ALA S 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL S 336 " --> pdb=" O TYR S 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY S 332 " --> pdb=" O PRO S 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY S 317 " --> pdb=" O PRO S 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE S 344 " --> pdb=" O VAL S 279 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG T 68 " --> pdb=" O PHE T 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE T 244 " --> pdb=" O ARG T 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY T 70 " --> pdb=" O VAL T 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL T 242 " --> pdb=" O GLY T 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP T 72 " --> pdb=" O TRP T 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP T 74 " --> pdb=" O LEU T 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU T 236 " --> pdb=" O LEU T 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER T 78 " --> pdb=" O GLY T 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY T 234 " --> pdb=" O SER T 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL T 80 " --> pdb=" O THR T 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR T 232 " --> pdb=" O VAL T 80 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE T 94 " --> pdb=" O GLN T 215 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLN T 215 " --> pdb=" O ILE T 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL T 96 " --> pdb=" O ILE T 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE T 213 " --> pdb=" O VAL T 96 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 119 through 120 Processing sheet with id= 80, first strand: chain 'T' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE T 363 " --> pdb=" O ASP T 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA T 262 " --> pdb=" O PHE T 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE T 361 " --> pdb=" O ALA T 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA T 366 " --> pdb=" O SER T 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER T 287 " --> pdb=" O ALA T 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL T 336 " --> pdb=" O TYR T 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY T 332 " --> pdb=" O PRO T 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY T 317 " --> pdb=" O PRO T 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE T 344 " --> pdb=" O VAL T 279 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 67 through 81 removed outlier: 5.379A pdb=" N ARG U 68 " --> pdb=" O PHE U 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE U 244 " --> pdb=" O ARG U 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY U 70 " --> pdb=" O VAL U 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL U 242 " --> pdb=" O GLY U 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP U 72 " --> pdb=" O TRP U 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP U 74 " --> pdb=" O LEU U 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU U 236 " --> pdb=" O LEU U 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER U 78 " --> pdb=" O GLY U 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY U 234 " --> pdb=" O SER U 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL U 80 " --> pdb=" O THR U 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR U 232 " --> pdb=" O VAL U 80 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE U 94 " --> pdb=" O GLN U 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN U 215 " --> pdb=" O ILE U 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL U 96 " --> pdb=" O ILE U 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE U 213 " --> pdb=" O VAL U 96 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 119 through 120 Processing sheet with id= 84, first strand: chain 'U' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE U 363 " --> pdb=" O ASP U 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA U 262 " --> pdb=" O PHE U 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE U 361 " --> pdb=" O ALA U 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA U 366 " --> pdb=" O SER U 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER U 287 " --> pdb=" O ALA U 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL U 336 " --> pdb=" O TYR U 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY U 332 " --> pdb=" O PRO U 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY U 317 " --> pdb=" O PRO U 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE U 344 " --> pdb=" O VAL U 279 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG V 68 " --> pdb=" O PHE V 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE V 244 " --> pdb=" O ARG V 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY V 70 " --> pdb=" O VAL V 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL V 242 " --> pdb=" O GLY V 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP V 72 " --> pdb=" O TRP V 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP V 74 " --> pdb=" O LEU V 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU V 236 " --> pdb=" O LEU V 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER V 78 " --> pdb=" O GLY V 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY V 234 " --> pdb=" O SER V 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL V 80 " --> pdb=" O THR V 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR V 232 " --> pdb=" O VAL V 80 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE V 94 " --> pdb=" O GLN V 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN V 215 " --> pdb=" O ILE V 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL V 96 " --> pdb=" O ILE V 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE V 213 " --> pdb=" O VAL V 96 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 119 through 120 Processing sheet with id= 88, first strand: chain 'V' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE V 363 " --> pdb=" O ASP V 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA V 262 " --> pdb=" O PHE V 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE V 361 " --> pdb=" O ALA V 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA V 366 " --> pdb=" O SER V 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER V 287 " --> pdb=" O ALA V 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL V 336 " --> pdb=" O TYR V 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY V 332 " --> pdb=" O PRO V 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY V 317 " --> pdb=" O PRO V 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE V 344 " --> pdb=" O VAL V 279 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG W 68 " --> pdb=" O PHE W 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE W 244 " --> pdb=" O ARG W 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY W 70 " --> pdb=" O VAL W 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL W 242 " --> pdb=" O GLY W 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP W 72 " --> pdb=" O TRP W 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP W 74 " --> pdb=" O LEU W 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU W 236 " --> pdb=" O LEU W 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER W 78 " --> pdb=" O GLY W 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY W 234 " --> pdb=" O SER W 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL W 80 " --> pdb=" O THR W 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR W 232 " --> pdb=" O VAL W 80 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE W 94 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN W 215 " --> pdb=" O ILE W 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL W 96 " --> pdb=" O ILE W 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE W 213 " --> pdb=" O VAL W 96 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 119 through 120 Processing sheet with id= 92, first strand: chain 'W' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE W 363 " --> pdb=" O ASP W 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA W 262 " --> pdb=" O PHE W 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE W 361 " --> pdb=" O ALA W 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA W 366 " --> pdb=" O SER W 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER W 287 " --> pdb=" O ALA W 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL W 336 " --> pdb=" O TYR W 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY W 332 " --> pdb=" O PRO W 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY W 317 " --> pdb=" O PRO W 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE W 344 " --> pdb=" O VAL W 279 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG X 68 " --> pdb=" O PHE X 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE X 244 " --> pdb=" O ARG X 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY X 70 " --> pdb=" O VAL X 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL X 242 " --> pdb=" O GLY X 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP X 72 " --> pdb=" O TRP X 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP X 74 " --> pdb=" O LEU X 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU X 236 " --> pdb=" O LEU X 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER X 78 " --> pdb=" O GLY X 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY X 234 " --> pdb=" O SER X 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL X 80 " --> pdb=" O THR X 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR X 232 " --> pdb=" O VAL X 80 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE X 94 " --> pdb=" O GLN X 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN X 215 " --> pdb=" O ILE X 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL X 96 " --> pdb=" O ILE X 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE X 213 " --> pdb=" O VAL X 96 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 119 through 120 Processing sheet with id= 96, first strand: chain 'X' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE X 363 " --> pdb=" O ASP X 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA X 262 " --> pdb=" O PHE X 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE X 361 " --> pdb=" O ALA X 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA X 366 " --> pdb=" O SER X 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER X 287 " --> pdb=" O ALA X 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL X 336 " --> pdb=" O TYR X 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY X 332 " --> pdb=" O PRO X 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY X 317 " --> pdb=" O PRO X 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE X 344 " --> pdb=" O VAL X 279 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG Y 68 " --> pdb=" O PHE Y 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE Y 244 " --> pdb=" O ARG Y 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY Y 70 " --> pdb=" O VAL Y 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL Y 242 " --> pdb=" O GLY Y 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP Y 72 " --> pdb=" O TRP Y 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP Y 74 " --> pdb=" O LEU Y 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU Y 236 " --> pdb=" O LEU Y 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER Y 78 " --> pdb=" O GLY Y 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY Y 234 " --> pdb=" O SER Y 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL Y 80 " --> pdb=" O THR Y 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR Y 232 " --> pdb=" O VAL Y 80 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE Y 94 " --> pdb=" O GLN Y 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN Y 215 " --> pdb=" O ILE Y 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL Y 96 " --> pdb=" O ILE Y 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE Y 213 " --> pdb=" O VAL Y 96 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 119 through 120 Processing sheet with id=100, first strand: chain 'Y' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE Y 363 " --> pdb=" O ASP Y 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA Y 262 " --> pdb=" O PHE Y 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE Y 361 " --> pdb=" O ALA Y 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA Y 366 " --> pdb=" O SER Y 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER Y 287 " --> pdb=" O ALA Y 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL Y 336 " --> pdb=" O TYR Y 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY Y 332 " --> pdb=" O PRO Y 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY Y 317 " --> pdb=" O PRO Y 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE Y 344 " --> pdb=" O VAL Y 279 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG Z 68 " --> pdb=" O PHE Z 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE Z 244 " --> pdb=" O ARG Z 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY Z 70 " --> pdb=" O VAL Z 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL Z 242 " --> pdb=" O GLY Z 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP Z 72 " --> pdb=" O TRP Z 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP Z 74 " --> pdb=" O LEU Z 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU Z 236 " --> pdb=" O LEU Z 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER Z 78 " --> pdb=" O GLY Z 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY Z 234 " --> pdb=" O SER Z 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL Z 80 " --> pdb=" O THR Z 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR Z 232 " --> pdb=" O VAL Z 80 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE Z 94 " --> pdb=" O GLN Z 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN Z 215 " --> pdb=" O ILE Z 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL Z 96 " --> pdb=" O ILE Z 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE Z 213 " --> pdb=" O VAL Z 96 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 119 through 120 Processing sheet with id=104, first strand: chain 'Z' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE Z 363 " --> pdb=" O ASP Z 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA Z 262 " --> pdb=" O PHE Z 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE Z 361 " --> pdb=" O ALA Z 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA Z 366 " --> pdb=" O SER Z 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER Z 287 " --> pdb=" O ALA Z 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL Z 336 " --> pdb=" O TYR Z 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY Z 332 " --> pdb=" O PRO Z 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY Z 317 " --> pdb=" O PRO Z 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE Z 344 " --> pdb=" O VAL Z 279 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 0 68 " --> pdb=" O PHE 0 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 0 244 " --> pdb=" O ARG 0 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 0 70 " --> pdb=" O VAL 0 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 0 242 " --> pdb=" O GLY 0 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 0 72 " --> pdb=" O TRP 0 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 0 74 " --> pdb=" O LEU 0 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 0 236 " --> pdb=" O LEU 0 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 0 78 " --> pdb=" O GLY 0 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY 0 234 " --> pdb=" O SER 0 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 0 80 " --> pdb=" O THR 0 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 0 232 " --> pdb=" O VAL 0 80 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 0 94 " --> pdb=" O GLN 0 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 0 215 " --> pdb=" O ILE 0 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 0 96 " --> pdb=" O ILE 0 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 0 213 " --> pdb=" O VAL 0 96 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 119 through 120 Processing sheet with id=108, first strand: chain '0' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE 0 363 " --> pdb=" O ASP 0 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 0 262 " --> pdb=" O PHE 0 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 0 361 " --> pdb=" O ALA 0 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 0 366 " --> pdb=" O SER 0 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 0 287 " --> pdb=" O ALA 0 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 0 336 " --> pdb=" O TYR 0 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 0 332 " --> pdb=" O PRO 0 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 0 317 " --> pdb=" O PRO 0 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 0 344 " --> pdb=" O VAL 0 279 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 1 68 " --> pdb=" O PHE 1 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE 1 244 " --> pdb=" O ARG 1 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY 1 70 " --> pdb=" O VAL 1 242 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N VAL 1 242 " --> pdb=" O GLY 1 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 1 72 " --> pdb=" O TRP 1 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 1 74 " --> pdb=" O LEU 1 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 1 236 " --> pdb=" O LEU 1 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 1 78 " --> pdb=" O GLY 1 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY 1 234 " --> pdb=" O SER 1 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 1 80 " --> pdb=" O THR 1 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 1 232 " --> pdb=" O VAL 1 80 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE 1 94 " --> pdb=" O GLN 1 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 1 215 " --> pdb=" O ILE 1 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 1 96 " --> pdb=" O ILE 1 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE 1 213 " --> pdb=" O VAL 1 96 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 119 through 120 Processing sheet with id=112, first strand: chain '1' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 1 363 " --> pdb=" O ASP 1 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 1 262 " --> pdb=" O PHE 1 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 1 361 " --> pdb=" O ALA 1 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 1 366 " --> pdb=" O SER 1 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER 1 287 " --> pdb=" O ALA 1 366 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL 1 336 " --> pdb=" O TYR 1 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 1 332 " --> pdb=" O PRO 1 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 1 317 " --> pdb=" O PRO 1 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 1 344 " --> pdb=" O VAL 1 279 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 2 68 " --> pdb=" O PHE 2 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE 2 244 " --> pdb=" O ARG 2 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY 2 70 " --> pdb=" O VAL 2 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 2 242 " --> pdb=" O GLY 2 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 2 72 " --> pdb=" O TRP 2 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 2 74 " --> pdb=" O LEU 2 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU 2 236 " --> pdb=" O LEU 2 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER 2 78 " --> pdb=" O GLY 2 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 2 234 " --> pdb=" O SER 2 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 2 80 " --> pdb=" O THR 2 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 2 232 " --> pdb=" O VAL 2 80 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 2 94 " --> pdb=" O GLN 2 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN 2 215 " --> pdb=" O ILE 2 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 2 96 " --> pdb=" O ILE 2 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE 2 213 " --> pdb=" O VAL 2 96 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 119 through 120 Processing sheet with id=116, first strand: chain '2' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 2 363 " --> pdb=" O ASP 2 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 2 262 " --> pdb=" O PHE 2 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 2 361 " --> pdb=" O ALA 2 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 2 366 " --> pdb=" O SER 2 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER 2 287 " --> pdb=" O ALA 2 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 2 336 " --> pdb=" O TYR 2 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 2 332 " --> pdb=" O PRO 2 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 2 317 " --> pdb=" O PRO 2 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 2 344 " --> pdb=" O VAL 2 279 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 3 68 " --> pdb=" O PHE 3 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 3 244 " --> pdb=" O ARG 3 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 3 70 " --> pdb=" O VAL 3 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 3 242 " --> pdb=" O GLY 3 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 3 72 " --> pdb=" O TRP 3 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 3 74 " --> pdb=" O LEU 3 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 3 236 " --> pdb=" O LEU 3 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 3 78 " --> pdb=" O GLY 3 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 3 234 " --> pdb=" O SER 3 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 3 80 " --> pdb=" O THR 3 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 3 232 " --> pdb=" O VAL 3 80 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 3 94 " --> pdb=" O GLN 3 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN 3 215 " --> pdb=" O ILE 3 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 3 96 " --> pdb=" O ILE 3 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 3 213 " --> pdb=" O VAL 3 96 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 119 through 120 Processing sheet with id=120, first strand: chain '3' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 3 363 " --> pdb=" O ASP 3 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 3 262 " --> pdb=" O PHE 3 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE 3 361 " --> pdb=" O ALA 3 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 3 366 " --> pdb=" O SER 3 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 3 287 " --> pdb=" O ALA 3 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL 3 336 " --> pdb=" O TYR 3 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 3 332 " --> pdb=" O PRO 3 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 3 317 " --> pdb=" O PRO 3 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 3 344 " --> pdb=" O VAL 3 279 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 4 68 " --> pdb=" O PHE 4 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 4 244 " --> pdb=" O ARG 4 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 4 70 " --> pdb=" O VAL 4 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 4 242 " --> pdb=" O GLY 4 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 4 72 " --> pdb=" O TRP 4 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 4 74 " --> pdb=" O LEU 4 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 4 236 " --> pdb=" O LEU 4 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 4 78 " --> pdb=" O GLY 4 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 4 234 " --> pdb=" O SER 4 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 4 80 " --> pdb=" O THR 4 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 4 232 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 4 94 " --> pdb=" O GLN 4 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 4 215 " --> pdb=" O ILE 4 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 4 96 " --> pdb=" O ILE 4 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 4 213 " --> pdb=" O VAL 4 96 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 119 through 120 Processing sheet with id=124, first strand: chain '4' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE 4 363 " --> pdb=" O ASP 4 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 4 262 " --> pdb=" O PHE 4 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 4 361 " --> pdb=" O ALA 4 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 4 366 " --> pdb=" O SER 4 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 4 287 " --> pdb=" O ALA 4 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 4 336 " --> pdb=" O TYR 4 288 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N GLY 4 332 " --> pdb=" O PRO 4 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 4 317 " --> pdb=" O PRO 4 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 4 344 " --> pdb=" O VAL 4 279 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 5 68 " --> pdb=" O PHE 5 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE 5 244 " --> pdb=" O ARG 5 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 5 70 " --> pdb=" O VAL 5 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 5 242 " --> pdb=" O GLY 5 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 5 72 " --> pdb=" O TRP 5 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 5 74 " --> pdb=" O LEU 5 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 5 236 " --> pdb=" O LEU 5 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER 5 78 " --> pdb=" O GLY 5 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 5 234 " --> pdb=" O SER 5 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 5 80 " --> pdb=" O THR 5 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 5 232 " --> pdb=" O VAL 5 80 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE 5 94 " --> pdb=" O GLN 5 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 5 215 " --> pdb=" O ILE 5 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 5 96 " --> pdb=" O ILE 5 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE 5 213 " --> pdb=" O VAL 5 96 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 119 through 120 Processing sheet with id=128, first strand: chain '5' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 5 363 " --> pdb=" O ASP 5 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 5 262 " --> pdb=" O PHE 5 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 5 361 " --> pdb=" O ALA 5 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 5 366 " --> pdb=" O SER 5 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER 5 287 " --> pdb=" O ALA 5 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 5 336 " --> pdb=" O TYR 5 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 5 332 " --> pdb=" O PRO 5 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 5 317 " --> pdb=" O PRO 5 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 5 344 " --> pdb=" O VAL 5 279 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 6 68 " --> pdb=" O PHE 6 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE 6 244 " --> pdb=" O ARG 6 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY 6 70 " --> pdb=" O VAL 6 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 6 242 " --> pdb=" O GLY 6 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 6 72 " --> pdb=" O TRP 6 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 6 74 " --> pdb=" O LEU 6 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU 6 236 " --> pdb=" O LEU 6 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER 6 78 " --> pdb=" O GLY 6 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 6 234 " --> pdb=" O SER 6 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 6 80 " --> pdb=" O THR 6 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 6 232 " --> pdb=" O VAL 6 80 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE 6 94 " --> pdb=" O GLN 6 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 6 215 " --> pdb=" O ILE 6 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 6 96 " --> pdb=" O ILE 6 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE 6 213 " --> pdb=" O VAL 6 96 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 119 through 120 Processing sheet with id=132, first strand: chain '6' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE 6 363 " --> pdb=" O ASP 6 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 6 262 " --> pdb=" O PHE 6 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 6 361 " --> pdb=" O ALA 6 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 6 366 " --> pdb=" O SER 6 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER 6 287 " --> pdb=" O ALA 6 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 6 336 " --> pdb=" O TYR 6 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY 6 332 " --> pdb=" O PRO 6 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 6 317 " --> pdb=" O PRO 6 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 6 344 " --> pdb=" O VAL 6 279 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 7 68 " --> pdb=" O PHE 7 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 7 244 " --> pdb=" O ARG 7 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 7 70 " --> pdb=" O VAL 7 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 7 242 " --> pdb=" O GLY 7 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 7 72 " --> pdb=" O TRP 7 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 7 74 " --> pdb=" O LEU 7 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 7 236 " --> pdb=" O LEU 7 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 7 78 " --> pdb=" O GLY 7 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY 7 234 " --> pdb=" O SER 7 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 7 80 " --> pdb=" O THR 7 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 7 232 " --> pdb=" O VAL 7 80 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 7 94 " --> pdb=" O GLN 7 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN 7 215 " --> pdb=" O ILE 7 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 7 96 " --> pdb=" O ILE 7 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 7 213 " --> pdb=" O VAL 7 96 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 119 through 120 Processing sheet with id=136, first strand: chain '7' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 7 363 " --> pdb=" O ASP 7 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 7 262 " --> pdb=" O PHE 7 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE 7 361 " --> pdb=" O ALA 7 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 7 366 " --> pdb=" O SER 7 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 7 287 " --> pdb=" O ALA 7 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL 7 336 " --> pdb=" O TYR 7 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY 7 332 " --> pdb=" O PRO 7 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 7 317 " --> pdb=" O PRO 7 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE 7 344 " --> pdb=" O VAL 7 279 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 8 68 " --> pdb=" O PHE 8 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 8 244 " --> pdb=" O ARG 8 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 8 70 " --> pdb=" O VAL 8 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 8 242 " --> pdb=" O GLY 8 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 8 72 " --> pdb=" O TRP 8 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP 8 74 " --> pdb=" O LEU 8 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 8 236 " --> pdb=" O LEU 8 76 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N SER 8 78 " --> pdb=" O GLY 8 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY 8 234 " --> pdb=" O SER 8 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 8 80 " --> pdb=" O THR 8 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 8 232 " --> pdb=" O VAL 8 80 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 8 94 " --> pdb=" O GLN 8 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 8 215 " --> pdb=" O ILE 8 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 8 96 " --> pdb=" O ILE 8 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 8 213 " --> pdb=" O VAL 8 96 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 119 through 120 Processing sheet with id=140, first strand: chain '8' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 8 363 " --> pdb=" O ASP 8 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA 8 262 " --> pdb=" O PHE 8 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 8 361 " --> pdb=" O ALA 8 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA 8 366 " --> pdb=" O SER 8 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 8 287 " --> pdb=" O ALA 8 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL 8 336 " --> pdb=" O TYR 8 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 8 332 " --> pdb=" O PRO 8 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 8 317 " --> pdb=" O PRO 8 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE 8 344 " --> pdb=" O VAL 8 279 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG 9 68 " --> pdb=" O PHE 9 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE 9 244 " --> pdb=" O ARG 9 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY 9 70 " --> pdb=" O VAL 9 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL 9 242 " --> pdb=" O GLY 9 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP 9 72 " --> pdb=" O TRP 9 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP 9 74 " --> pdb=" O LEU 9 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU 9 236 " --> pdb=" O LEU 9 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER 9 78 " --> pdb=" O GLY 9 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY 9 234 " --> pdb=" O SER 9 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL 9 80 " --> pdb=" O THR 9 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR 9 232 " --> pdb=" O VAL 9 80 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE 9 94 " --> pdb=" O GLN 9 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN 9 215 " --> pdb=" O ILE 9 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL 9 96 " --> pdb=" O ILE 9 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE 9 213 " --> pdb=" O VAL 9 96 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 119 through 120 Processing sheet with id=144, first strand: chain '9' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE 9 363 " --> pdb=" O ASP 9 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA 9 262 " --> pdb=" O PHE 9 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE 9 361 " --> pdb=" O ALA 9 262 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N ALA 9 366 " --> pdb=" O SER 9 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER 9 287 " --> pdb=" O ALA 9 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL 9 336 " --> pdb=" O TYR 9 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY 9 332 " --> pdb=" O PRO 9 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY 9 317 " --> pdb=" O PRO 9 312 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE 9 344 " --> pdb=" O VAL 9 279 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG a 68 " --> pdb=" O PHE a 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE a 244 " --> pdb=" O ARG a 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY a 70 " --> pdb=" O VAL a 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL a 242 " --> pdb=" O GLY a 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP a 72 " --> pdb=" O TRP a 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP a 74 " --> pdb=" O LEU a 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU a 236 " --> pdb=" O LEU a 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER a 78 " --> pdb=" O GLY a 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY a 234 " --> pdb=" O SER a 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL a 80 " --> pdb=" O THR a 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR a 232 " --> pdb=" O VAL a 80 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE a 94 " --> pdb=" O GLN a 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN a 215 " --> pdb=" O ILE a 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL a 96 " --> pdb=" O ILE a 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE a 213 " --> pdb=" O VAL a 96 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 119 through 120 Processing sheet with id=148, first strand: chain 'a' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE a 363 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA a 262 " --> pdb=" O PHE a 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE a 361 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA a 366 " --> pdb=" O SER a 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER a 287 " --> pdb=" O ALA a 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL a 336 " --> pdb=" O TYR a 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY a 332 " --> pdb=" O PRO a 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY a 317 " --> pdb=" O PRO a 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE a 344 " --> pdb=" O VAL a 279 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 67 through 81 removed outlier: 5.379A pdb=" N ARG b 68 " --> pdb=" O PHE b 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE b 244 " --> pdb=" O ARG b 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY b 70 " --> pdb=" O VAL b 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL b 242 " --> pdb=" O GLY b 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP b 72 " --> pdb=" O TRP b 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP b 74 " --> pdb=" O LEU b 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU b 236 " --> pdb=" O LEU b 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER b 78 " --> pdb=" O GLY b 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY b 234 " --> pdb=" O SER b 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL b 80 " --> pdb=" O THR b 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR b 232 " --> pdb=" O VAL b 80 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE b 94 " --> pdb=" O GLN b 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN b 215 " --> pdb=" O ILE b 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL b 96 " --> pdb=" O ILE b 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE b 213 " --> pdb=" O VAL b 96 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 119 through 120 Processing sheet with id=152, first strand: chain 'b' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE b 363 " --> pdb=" O ASP b 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA b 262 " --> pdb=" O PHE b 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE b 361 " --> pdb=" O ALA b 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA b 366 " --> pdb=" O SER b 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER b 287 " --> pdb=" O ALA b 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL b 336 " --> pdb=" O TYR b 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY b 332 " --> pdb=" O PRO b 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY b 317 " --> pdb=" O PRO b 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE b 344 " --> pdb=" O VAL b 279 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG c 68 " --> pdb=" O PHE c 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE c 244 " --> pdb=" O ARG c 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY c 70 " --> pdb=" O VAL c 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL c 242 " --> pdb=" O GLY c 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP c 72 " --> pdb=" O TRP c 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP c 74 " --> pdb=" O LEU c 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU c 236 " --> pdb=" O LEU c 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER c 78 " --> pdb=" O GLY c 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY c 234 " --> pdb=" O SER c 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL c 80 " --> pdb=" O THR c 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR c 232 " --> pdb=" O VAL c 80 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE c 94 " --> pdb=" O GLN c 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN c 215 " --> pdb=" O ILE c 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL c 96 " --> pdb=" O ILE c 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE c 213 " --> pdb=" O VAL c 96 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 119 through 120 Processing sheet with id=156, first strand: chain 'c' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE c 363 " --> pdb=" O ASP c 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA c 262 " --> pdb=" O PHE c 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE c 361 " --> pdb=" O ALA c 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA c 366 " --> pdb=" O SER c 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER c 287 " --> pdb=" O ALA c 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL c 336 " --> pdb=" O TYR c 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY c 332 " --> pdb=" O PRO c 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY c 317 " --> pdb=" O PRO c 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE c 344 " --> pdb=" O VAL c 279 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG d 68 " --> pdb=" O PHE d 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE d 244 " --> pdb=" O ARG d 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY d 70 " --> pdb=" O VAL d 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL d 242 " --> pdb=" O GLY d 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP d 72 " --> pdb=" O TRP d 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP d 74 " --> pdb=" O LEU d 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU d 236 " --> pdb=" O LEU d 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER d 78 " --> pdb=" O GLY d 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY d 234 " --> pdb=" O SER d 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL d 80 " --> pdb=" O THR d 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR d 232 " --> pdb=" O VAL d 80 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE d 94 " --> pdb=" O GLN d 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN d 215 " --> pdb=" O ILE d 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL d 96 " --> pdb=" O ILE d 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE d 213 " --> pdb=" O VAL d 96 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 119 through 120 Processing sheet with id=160, first strand: chain 'd' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE d 363 " --> pdb=" O ASP d 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA d 262 " --> pdb=" O PHE d 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE d 361 " --> pdb=" O ALA d 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA d 366 " --> pdb=" O SER d 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER d 287 " --> pdb=" O ALA d 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL d 336 " --> pdb=" O TYR d 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY d 332 " --> pdb=" O PRO d 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY d 317 " --> pdb=" O PRO d 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE d 344 " --> pdb=" O VAL d 279 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG e 68 " --> pdb=" O PHE e 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE e 244 " --> pdb=" O ARG e 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY e 70 " --> pdb=" O VAL e 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL e 242 " --> pdb=" O GLY e 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP e 72 " --> pdb=" O TRP e 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP e 74 " --> pdb=" O LEU e 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU e 236 " --> pdb=" O LEU e 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER e 78 " --> pdb=" O GLY e 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY e 234 " --> pdb=" O SER e 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL e 80 " --> pdb=" O THR e 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR e 232 " --> pdb=" O VAL e 80 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE e 94 " --> pdb=" O GLN e 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN e 215 " --> pdb=" O ILE e 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL e 96 " --> pdb=" O ILE e 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE e 213 " --> pdb=" O VAL e 96 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 119 through 120 Processing sheet with id=164, first strand: chain 'e' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE e 363 " --> pdb=" O ASP e 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA e 262 " --> pdb=" O PHE e 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE e 361 " --> pdb=" O ALA e 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA e 366 " --> pdb=" O SER e 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER e 287 " --> pdb=" O ALA e 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL e 336 " --> pdb=" O TYR e 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY e 332 " --> pdb=" O PRO e 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY e 317 " --> pdb=" O PRO e 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE e 344 " --> pdb=" O VAL e 279 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG f 68 " --> pdb=" O PHE f 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE f 244 " --> pdb=" O ARG f 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY f 70 " --> pdb=" O VAL f 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL f 242 " --> pdb=" O GLY f 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP f 72 " --> pdb=" O TRP f 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP f 74 " --> pdb=" O LEU f 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU f 236 " --> pdb=" O LEU f 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER f 78 " --> pdb=" O GLY f 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY f 234 " --> pdb=" O SER f 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL f 80 " --> pdb=" O THR f 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR f 232 " --> pdb=" O VAL f 80 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 94 through 99 removed outlier: 6.604A pdb=" N ILE f 94 " --> pdb=" O GLN f 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN f 215 " --> pdb=" O ILE f 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL f 96 " --> pdb=" O ILE f 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE f 213 " --> pdb=" O VAL f 96 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 119 through 120 Processing sheet with id=168, first strand: chain 'f' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE f 363 " --> pdb=" O ASP f 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA f 262 " --> pdb=" O PHE f 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE f 361 " --> pdb=" O ALA f 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA f 366 " --> pdb=" O SER f 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER f 287 " --> pdb=" O ALA f 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL f 336 " --> pdb=" O TYR f 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY f 332 " --> pdb=" O PRO f 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY f 317 " --> pdb=" O PRO f 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE f 344 " --> pdb=" O VAL f 279 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG g 68 " --> pdb=" O PHE g 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE g 244 " --> pdb=" O ARG g 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY g 70 " --> pdb=" O VAL g 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL g 242 " --> pdb=" O GLY g 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP g 72 " --> pdb=" O TRP g 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP g 74 " --> pdb=" O LEU g 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU g 236 " --> pdb=" O LEU g 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER g 78 " --> pdb=" O GLY g 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY g 234 " --> pdb=" O SER g 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL g 80 " --> pdb=" O THR g 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR g 232 " --> pdb=" O VAL g 80 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE g 94 " --> pdb=" O GLN g 215 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLN g 215 " --> pdb=" O ILE g 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL g 96 " --> pdb=" O ILE g 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE g 213 " --> pdb=" O VAL g 96 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 119 through 120 Processing sheet with id=172, first strand: chain 'g' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE g 363 " --> pdb=" O ASP g 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA g 262 " --> pdb=" O PHE g 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE g 361 " --> pdb=" O ALA g 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA g 366 " --> pdb=" O SER g 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER g 287 " --> pdb=" O ALA g 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL g 336 " --> pdb=" O TYR g 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY g 332 " --> pdb=" O PRO g 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY g 317 " --> pdb=" O PRO g 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE g 344 " --> pdb=" O VAL g 279 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG h 68 " --> pdb=" O PHE h 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE h 244 " --> pdb=" O ARG h 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY h 70 " --> pdb=" O VAL h 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL h 242 " --> pdb=" O GLY h 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP h 72 " --> pdb=" O TRP h 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP h 74 " --> pdb=" O LEU h 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU h 236 " --> pdb=" O LEU h 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER h 78 " --> pdb=" O GLY h 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY h 234 " --> pdb=" O SER h 78 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL h 80 " --> pdb=" O THR h 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR h 232 " --> pdb=" O VAL h 80 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE h 94 " --> pdb=" O GLN h 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN h 215 " --> pdb=" O ILE h 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL h 96 " --> pdb=" O ILE h 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE h 213 " --> pdb=" O VAL h 96 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 119 through 120 Processing sheet with id=176, first strand: chain 'h' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE h 363 " --> pdb=" O ASP h 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA h 262 " --> pdb=" O PHE h 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE h 361 " --> pdb=" O ALA h 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA h 366 " --> pdb=" O SER h 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER h 287 " --> pdb=" O ALA h 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL h 336 " --> pdb=" O TYR h 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY h 332 " --> pdb=" O PRO h 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY h 317 " --> pdb=" O PRO h 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE h 344 " --> pdb=" O VAL h 279 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG i 68 " --> pdb=" O PHE i 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE i 244 " --> pdb=" O ARG i 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY i 70 " --> pdb=" O VAL i 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL i 242 " --> pdb=" O GLY i 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP i 72 " --> pdb=" O TRP i 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP i 74 " --> pdb=" O LEU i 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU i 236 " --> pdb=" O LEU i 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER i 78 " --> pdb=" O GLY i 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY i 234 " --> pdb=" O SER i 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL i 80 " --> pdb=" O THR i 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR i 232 " --> pdb=" O VAL i 80 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE i 94 " --> pdb=" O GLN i 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN i 215 " --> pdb=" O ILE i 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL i 96 " --> pdb=" O ILE i 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE i 213 " --> pdb=" O VAL i 96 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 119 through 120 Processing sheet with id=180, first strand: chain 'i' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE i 363 " --> pdb=" O ASP i 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA i 262 " --> pdb=" O PHE i 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE i 361 " --> pdb=" O ALA i 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA i 366 " --> pdb=" O SER i 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER i 287 " --> pdb=" O ALA i 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL i 336 " --> pdb=" O TYR i 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY i 332 " --> pdb=" O PRO i 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY i 317 " --> pdb=" O PRO i 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE i 344 " --> pdb=" O VAL i 279 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG j 68 " --> pdb=" O PHE j 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE j 244 " --> pdb=" O ARG j 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY j 70 " --> pdb=" O VAL j 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL j 242 " --> pdb=" O GLY j 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP j 72 " --> pdb=" O TRP j 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP j 74 " --> pdb=" O LEU j 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU j 236 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER j 78 " --> pdb=" O GLY j 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY j 234 " --> pdb=" O SER j 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL j 80 " --> pdb=" O THR j 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR j 232 " --> pdb=" O VAL j 80 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE j 94 " --> pdb=" O GLN j 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN j 215 " --> pdb=" O ILE j 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL j 96 " --> pdb=" O ILE j 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE j 213 " --> pdb=" O VAL j 96 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 119 through 120 Processing sheet with id=184, first strand: chain 'j' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE j 363 " --> pdb=" O ASP j 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA j 262 " --> pdb=" O PHE j 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE j 361 " --> pdb=" O ALA j 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA j 366 " --> pdb=" O SER j 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER j 287 " --> pdb=" O ALA j 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL j 336 " --> pdb=" O TYR j 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY j 332 " --> pdb=" O PRO j 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY j 317 " --> pdb=" O PRO j 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE j 344 " --> pdb=" O VAL j 279 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG k 68 " --> pdb=" O PHE k 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE k 244 " --> pdb=" O ARG k 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY k 70 " --> pdb=" O VAL k 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL k 242 " --> pdb=" O GLY k 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP k 72 " --> pdb=" O TRP k 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP k 74 " --> pdb=" O LEU k 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU k 236 " --> pdb=" O LEU k 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER k 78 " --> pdb=" O GLY k 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY k 234 " --> pdb=" O SER k 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL k 80 " --> pdb=" O THR k 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR k 232 " --> pdb=" O VAL k 80 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE k 94 " --> pdb=" O GLN k 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN k 215 " --> pdb=" O ILE k 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL k 96 " --> pdb=" O ILE k 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE k 213 " --> pdb=" O VAL k 96 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 119 through 120 Processing sheet with id=188, first strand: chain 'k' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE k 363 " --> pdb=" O ASP k 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA k 262 " --> pdb=" O PHE k 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE k 361 " --> pdb=" O ALA k 262 " (cutoff:3.500A) removed outlier: 5.455A pdb=" N ALA k 366 " --> pdb=" O SER k 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER k 287 " --> pdb=" O ALA k 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL k 336 " --> pdb=" O TYR k 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY k 332 " --> pdb=" O PRO k 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY k 317 " --> pdb=" O PRO k 312 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE k 344 " --> pdb=" O VAL k 279 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG l 68 " --> pdb=" O PHE l 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE l 244 " --> pdb=" O ARG l 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY l 70 " --> pdb=" O VAL l 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL l 242 " --> pdb=" O GLY l 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP l 72 " --> pdb=" O TRP l 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP l 74 " --> pdb=" O LEU l 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU l 236 " --> pdb=" O LEU l 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER l 78 " --> pdb=" O GLY l 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY l 234 " --> pdb=" O SER l 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL l 80 " --> pdb=" O THR l 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR l 232 " --> pdb=" O VAL l 80 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE l 94 " --> pdb=" O GLN l 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN l 215 " --> pdb=" O ILE l 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL l 96 " --> pdb=" O ILE l 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE l 213 " --> pdb=" O VAL l 96 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 119 through 120 Processing sheet with id=192, first strand: chain 'l' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE l 363 " --> pdb=" O ASP l 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA l 262 " --> pdb=" O PHE l 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE l 361 " --> pdb=" O ALA l 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA l 366 " --> pdb=" O SER l 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER l 287 " --> pdb=" O ALA l 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL l 336 " --> pdb=" O TYR l 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY l 332 " --> pdb=" O PRO l 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY l 317 " --> pdb=" O PRO l 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE l 344 " --> pdb=" O VAL l 279 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 67 through 81 removed outlier: 5.379A pdb=" N ARG m 68 " --> pdb=" O PHE m 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE m 244 " --> pdb=" O ARG m 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY m 70 " --> pdb=" O VAL m 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL m 242 " --> pdb=" O GLY m 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP m 72 " --> pdb=" O TRP m 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP m 74 " --> pdb=" O LEU m 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU m 236 " --> pdb=" O LEU m 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER m 78 " --> pdb=" O GLY m 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY m 234 " --> pdb=" O SER m 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL m 80 " --> pdb=" O THR m 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR m 232 " --> pdb=" O VAL m 80 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE m 94 " --> pdb=" O GLN m 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN m 215 " --> pdb=" O ILE m 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL m 96 " --> pdb=" O ILE m 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE m 213 " --> pdb=" O VAL m 96 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 119 through 120 Processing sheet with id=196, first strand: chain 'm' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE m 363 " --> pdb=" O ASP m 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA m 262 " --> pdb=" O PHE m 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE m 361 " --> pdb=" O ALA m 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA m 366 " --> pdb=" O SER m 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER m 287 " --> pdb=" O ALA m 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL m 336 " --> pdb=" O TYR m 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY m 332 " --> pdb=" O PRO m 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY m 317 " --> pdb=" O PRO m 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE m 344 " --> pdb=" O VAL m 279 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG n 68 " --> pdb=" O PHE n 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE n 244 " --> pdb=" O ARG n 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY n 70 " --> pdb=" O VAL n 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL n 242 " --> pdb=" O GLY n 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP n 72 " --> pdb=" O TRP n 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP n 74 " --> pdb=" O LEU n 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU n 236 " --> pdb=" O LEU n 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER n 78 " --> pdb=" O GLY n 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY n 234 " --> pdb=" O SER n 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL n 80 " --> pdb=" O THR n 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR n 232 " --> pdb=" O VAL n 80 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE n 94 " --> pdb=" O GLN n 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN n 215 " --> pdb=" O ILE n 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL n 96 " --> pdb=" O ILE n 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE n 213 " --> pdb=" O VAL n 96 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 119 through 120 Processing sheet with id=200, first strand: chain 'n' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE n 363 " --> pdb=" O ASP n 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA n 262 " --> pdb=" O PHE n 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE n 361 " --> pdb=" O ALA n 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA n 366 " --> pdb=" O SER n 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER n 287 " --> pdb=" O ALA n 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL n 336 " --> pdb=" O TYR n 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY n 332 " --> pdb=" O PRO n 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY n 317 " --> pdb=" O PRO n 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE n 344 " --> pdb=" O VAL n 279 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG o 68 " --> pdb=" O PHE o 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE o 244 " --> pdb=" O ARG o 68 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N GLY o 70 " --> pdb=" O VAL o 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL o 242 " --> pdb=" O GLY o 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP o 72 " --> pdb=" O TRP o 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP o 74 " --> pdb=" O LEU o 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU o 236 " --> pdb=" O LEU o 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER o 78 " --> pdb=" O GLY o 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY o 234 " --> pdb=" O SER o 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL o 80 " --> pdb=" O THR o 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR o 232 " --> pdb=" O VAL o 80 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE o 94 " --> pdb=" O GLN o 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN o 215 " --> pdb=" O ILE o 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL o 96 " --> pdb=" O ILE o 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE o 213 " --> pdb=" O VAL o 96 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 119 through 120 Processing sheet with id=204, first strand: chain 'o' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE o 363 " --> pdb=" O ASP o 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA o 262 " --> pdb=" O PHE o 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE o 361 " --> pdb=" O ALA o 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA o 366 " --> pdb=" O SER o 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER o 287 " --> pdb=" O ALA o 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL o 336 " --> pdb=" O TYR o 288 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N GLY o 332 " --> pdb=" O PRO o 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY o 317 " --> pdb=" O PRO o 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE o 344 " --> pdb=" O VAL o 279 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG p 68 " --> pdb=" O PHE p 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE p 244 " --> pdb=" O ARG p 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY p 70 " --> pdb=" O VAL p 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL p 242 " --> pdb=" O GLY p 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP p 72 " --> pdb=" O TRP p 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP p 74 " --> pdb=" O LEU p 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU p 236 " --> pdb=" O LEU p 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER p 78 " --> pdb=" O GLY p 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY p 234 " --> pdb=" O SER p 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL p 80 " --> pdb=" O THR p 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR p 232 " --> pdb=" O VAL p 80 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE p 94 " --> pdb=" O GLN p 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN p 215 " --> pdb=" O ILE p 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL p 96 " --> pdb=" O ILE p 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE p 213 " --> pdb=" O VAL p 96 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 119 through 120 Processing sheet with id=208, first strand: chain 'p' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE p 363 " --> pdb=" O ASP p 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA p 262 " --> pdb=" O PHE p 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE p 361 " --> pdb=" O ALA p 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA p 366 " --> pdb=" O SER p 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER p 287 " --> pdb=" O ALA p 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL p 336 " --> pdb=" O TYR p 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY p 332 " --> pdb=" O PRO p 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY p 317 " --> pdb=" O PRO p 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE p 344 " --> pdb=" O VAL p 279 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG q 68 " --> pdb=" O PHE q 244 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N PHE q 244 " --> pdb=" O ARG q 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY q 70 " --> pdb=" O VAL q 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL q 242 " --> pdb=" O GLY q 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP q 72 " --> pdb=" O TRP q 240 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASP q 74 " --> pdb=" O LEU q 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU q 236 " --> pdb=" O LEU q 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER q 78 " --> pdb=" O GLY q 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY q 234 " --> pdb=" O SER q 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL q 80 " --> pdb=" O THR q 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR q 232 " --> pdb=" O VAL q 80 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE q 94 " --> pdb=" O GLN q 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN q 215 " --> pdb=" O ILE q 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL q 96 " --> pdb=" O ILE q 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE q 213 " --> pdb=" O VAL q 96 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 119 through 120 Processing sheet with id=212, first strand: chain 'q' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE q 363 " --> pdb=" O ASP q 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA q 262 " --> pdb=" O PHE q 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE q 361 " --> pdb=" O ALA q 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA q 366 " --> pdb=" O SER q 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER q 287 " --> pdb=" O ALA q 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL q 336 " --> pdb=" O TYR q 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY q 332 " --> pdb=" O PRO q 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY q 317 " --> pdb=" O PRO q 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE q 344 " --> pdb=" O VAL q 279 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG r 68 " --> pdb=" O PHE r 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE r 244 " --> pdb=" O ARG r 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY r 70 " --> pdb=" O VAL r 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL r 242 " --> pdb=" O GLY r 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP r 72 " --> pdb=" O TRP r 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP r 74 " --> pdb=" O LEU r 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU r 236 " --> pdb=" O LEU r 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER r 78 " --> pdb=" O GLY r 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY r 234 " --> pdb=" O SER r 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL r 80 " --> pdb=" O THR r 232 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N THR r 232 " --> pdb=" O VAL r 80 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE r 94 " --> pdb=" O GLN r 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN r 215 " --> pdb=" O ILE r 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL r 96 " --> pdb=" O ILE r 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE r 213 " --> pdb=" O VAL r 96 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 119 through 120 Processing sheet with id=216, first strand: chain 'r' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE r 363 " --> pdb=" O ASP r 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA r 262 " --> pdb=" O PHE r 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE r 361 " --> pdb=" O ALA r 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA r 366 " --> pdb=" O SER r 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER r 287 " --> pdb=" O ALA r 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL r 336 " --> pdb=" O TYR r 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY r 332 " --> pdb=" O PRO r 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY r 317 " --> pdb=" O PRO r 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE r 344 " --> pdb=" O VAL r 279 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 67 through 81 removed outlier: 5.379A pdb=" N ARG s 68 " --> pdb=" O PHE s 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE s 244 " --> pdb=" O ARG s 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY s 70 " --> pdb=" O VAL s 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL s 242 " --> pdb=" O GLY s 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP s 72 " --> pdb=" O TRP s 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP s 74 " --> pdb=" O LEU s 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU s 236 " --> pdb=" O LEU s 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER s 78 " --> pdb=" O GLY s 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY s 234 " --> pdb=" O SER s 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL s 80 " --> pdb=" O THR s 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR s 232 " --> pdb=" O VAL s 80 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE s 94 " --> pdb=" O GLN s 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN s 215 " --> pdb=" O ILE s 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL s 96 " --> pdb=" O ILE s 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE s 213 " --> pdb=" O VAL s 96 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 119 through 120 Processing sheet with id=220, first strand: chain 's' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE s 363 " --> pdb=" O ASP s 260 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ALA s 262 " --> pdb=" O PHE s 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE s 361 " --> pdb=" O ALA s 262 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N ALA s 366 " --> pdb=" O SER s 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER s 287 " --> pdb=" O ALA s 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL s 336 " --> pdb=" O TYR s 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY s 332 " --> pdb=" O PRO s 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY s 317 " --> pdb=" O PRO s 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE s 344 " --> pdb=" O VAL s 279 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG t 68 " --> pdb=" O PHE t 244 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N PHE t 244 " --> pdb=" O ARG t 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY t 70 " --> pdb=" O VAL t 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL t 242 " --> pdb=" O GLY t 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP t 72 " --> pdb=" O TRP t 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP t 74 " --> pdb=" O LEU t 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU t 236 " --> pdb=" O LEU t 76 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N SER t 78 " --> pdb=" O GLY t 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY t 234 " --> pdb=" O SER t 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL t 80 " --> pdb=" O THR t 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR t 232 " --> pdb=" O VAL t 80 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE t 94 " --> pdb=" O GLN t 215 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N GLN t 215 " --> pdb=" O ILE t 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL t 96 " --> pdb=" O ILE t 213 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE t 213 " --> pdb=" O VAL t 96 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 119 through 120 Processing sheet with id=224, first strand: chain 't' and resid 257 through 264 removed outlier: 6.872A pdb=" N ILE t 363 " --> pdb=" O ASP t 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA t 262 " --> pdb=" O PHE t 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE t 361 " --> pdb=" O ALA t 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA t 366 " --> pdb=" O SER t 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER t 287 " --> pdb=" O ALA t 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL t 336 " --> pdb=" O TYR t 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY t 332 " --> pdb=" O PRO t 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY t 317 " --> pdb=" O PRO t 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE t 344 " --> pdb=" O VAL t 279 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 67 through 81 removed outlier: 5.381A pdb=" N ARG u 68 " --> pdb=" O PHE u 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE u 244 " --> pdb=" O ARG u 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY u 70 " --> pdb=" O VAL u 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL u 242 " --> pdb=" O GLY u 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP u 72 " --> pdb=" O TRP u 240 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP u 74 " --> pdb=" O LEU u 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU u 236 " --> pdb=" O LEU u 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER u 78 " --> pdb=" O GLY u 234 " (cutoff:3.500A) removed outlier: 7.020A pdb=" N GLY u 234 " --> pdb=" O SER u 78 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N VAL u 80 " --> pdb=" O THR u 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR u 232 " --> pdb=" O VAL u 80 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 94 through 99 removed outlier: 6.606A pdb=" N ILE u 94 " --> pdb=" O GLN u 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN u 215 " --> pdb=" O ILE u 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL u 96 " --> pdb=" O ILE u 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE u 213 " --> pdb=" O VAL u 96 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 119 through 120 Processing sheet with id=228, first strand: chain 'u' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE u 363 " --> pdb=" O ASP u 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA u 262 " --> pdb=" O PHE u 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE u 361 " --> pdb=" O ALA u 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA u 366 " --> pdb=" O SER u 287 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N SER u 287 " --> pdb=" O ALA u 366 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N VAL u 336 " --> pdb=" O TYR u 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY u 332 " --> pdb=" O PRO u 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY u 317 " --> pdb=" O PRO u 312 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE u 344 " --> pdb=" O VAL u 279 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG v 68 " --> pdb=" O PHE v 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE v 244 " --> pdb=" O ARG v 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY v 70 " --> pdb=" O VAL v 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL v 242 " --> pdb=" O GLY v 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP v 72 " --> pdb=" O TRP v 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP v 74 " --> pdb=" O LEU v 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU v 236 " --> pdb=" O LEU v 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER v 78 " --> pdb=" O GLY v 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY v 234 " --> pdb=" O SER v 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL v 80 " --> pdb=" O THR v 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR v 232 " --> pdb=" O VAL v 80 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE v 94 " --> pdb=" O GLN v 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN v 215 " --> pdb=" O ILE v 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL v 96 " --> pdb=" O ILE v 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE v 213 " --> pdb=" O VAL v 96 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 119 through 120 Processing sheet with id=232, first strand: chain 'v' and resid 257 through 264 removed outlier: 6.873A pdb=" N ILE v 363 " --> pdb=" O ASP v 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA v 262 " --> pdb=" O PHE v 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE v 361 " --> pdb=" O ALA v 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA v 366 " --> pdb=" O SER v 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER v 287 " --> pdb=" O ALA v 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL v 336 " --> pdb=" O TYR v 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY v 332 " --> pdb=" O PRO v 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY v 317 " --> pdb=" O PRO v 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE v 344 " --> pdb=" O VAL v 279 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG w 68 " --> pdb=" O PHE w 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE w 244 " --> pdb=" O ARG w 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY w 70 " --> pdb=" O VAL w 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL w 242 " --> pdb=" O GLY w 70 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP w 72 " --> pdb=" O TRP w 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP w 74 " --> pdb=" O LEU w 238 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LEU w 236 " --> pdb=" O LEU w 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER w 78 " --> pdb=" O GLY w 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY w 234 " --> pdb=" O SER w 78 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N VAL w 80 " --> pdb=" O THR w 232 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR w 232 " --> pdb=" O VAL w 80 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 94 through 99 removed outlier: 6.605A pdb=" N ILE w 94 " --> pdb=" O GLN w 215 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N GLN w 215 " --> pdb=" O ILE w 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL w 96 " --> pdb=" O ILE w 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE w 213 " --> pdb=" O VAL w 96 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 119 through 120 Processing sheet with id=236, first strand: chain 'w' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE w 363 " --> pdb=" O ASP w 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA w 262 " --> pdb=" O PHE w 361 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N PHE w 361 " --> pdb=" O ALA w 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA w 366 " --> pdb=" O SER w 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER w 287 " --> pdb=" O ALA w 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL w 336 " --> pdb=" O TYR w 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY w 332 " --> pdb=" O PRO w 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY w 317 " --> pdb=" O PRO w 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE w 344 " --> pdb=" O VAL w 279 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 67 through 81 removed outlier: 5.380A pdb=" N ARG x 68 " --> pdb=" O PHE x 244 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N PHE x 244 " --> pdb=" O ARG x 68 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N GLY x 70 " --> pdb=" O VAL x 242 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL x 242 " --> pdb=" O GLY x 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ASP x 72 " --> pdb=" O TRP x 240 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP x 74 " --> pdb=" O LEU x 238 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N LEU x 236 " --> pdb=" O LEU x 76 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N SER x 78 " --> pdb=" O GLY x 234 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLY x 234 " --> pdb=" O SER x 78 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N VAL x 80 " --> pdb=" O THR x 232 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N THR x 232 " --> pdb=" O VAL x 80 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 94 through 99 removed outlier: 6.604A pdb=" N ILE x 94 " --> pdb=" O GLN x 215 " (cutoff:3.500A) removed outlier: 7.049A pdb=" N GLN x 215 " --> pdb=" O ILE x 94 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL x 96 " --> pdb=" O ILE x 213 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE x 213 " --> pdb=" O VAL x 96 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 119 through 120 Processing sheet with id=240, first strand: chain 'x' and resid 257 through 264 removed outlier: 6.874A pdb=" N ILE x 363 " --> pdb=" O ASP x 260 " (cutoff:3.500A) removed outlier: 4.994A pdb=" N ALA x 262 " --> pdb=" O PHE x 361 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N PHE x 361 " --> pdb=" O ALA x 262 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N ALA x 366 " --> pdb=" O SER x 287 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N SER x 287 " --> pdb=" O ALA x 366 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL x 336 " --> pdb=" O TYR x 288 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N GLY x 332 " --> pdb=" O PRO x 292 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N GLY x 317 " --> pdb=" O PRO x 312 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE x 344 " --> pdb=" O VAL x 279 " (cutoff:3.500A) 3900 hydrogen bonds defined for protein. 10080 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: 92.17 Time building geometry restraints manager: 45.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 44386 1.34 - 1.46: 23915 1.46 - 1.57: 73899 1.57 - 1.69: 0 1.69 - 1.80: 360 Bond restraints: 142560 Sorted by residual: bond pdb=" N ARG 9 188 " pdb=" CA ARG 9 188 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.33e-02 5.65e+03 8.11e+00 bond pdb=" N ARG q 188 " pdb=" CA ARG q 188 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.33e-02 5.65e+03 8.11e+00 bond pdb=" N ARG k 188 " pdb=" CA ARG k 188 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.33e-02 5.65e+03 8.11e+00 bond pdb=" N ARG X 188 " pdb=" CA ARG X 188 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.33e-02 5.65e+03 8.11e+00 bond pdb=" N ARG x 188 " pdb=" CA ARG x 188 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.33e-02 5.65e+03 8.01e+00 ... (remaining 142555 not shown) Histogram of bond angle deviations from ideal: 100.03 - 106.86: 4740 106.86 - 113.69: 81435 113.69 - 120.52: 52274 120.52 - 127.36: 55831 127.36 - 134.19: 720 Bond angle restraints: 195000 Sorted by residual: angle pdb=" C ARG 9 188 " pdb=" CA ARG 9 188 " pdb=" CB ARG 9 188 " ideal model delta sigma weight residual 109.53 119.26 -9.73 1.65e+00 3.67e-01 3.47e+01 angle pdb=" C ARG X 188 " pdb=" CA ARG X 188 " pdb=" CB ARG X 188 " ideal model delta sigma weight residual 109.53 119.26 -9.73 1.65e+00 3.67e-01 3.47e+01 angle pdb=" C ARG q 188 " pdb=" CA ARG q 188 " pdb=" CB ARG q 188 " ideal model delta sigma weight residual 109.53 119.26 -9.73 1.65e+00 3.67e-01 3.47e+01 angle pdb=" C ARG k 188 " pdb=" CA ARG k 188 " pdb=" CB ARG k 188 " ideal model delta sigma weight residual 109.53 119.26 -9.73 1.65e+00 3.67e-01 3.47e+01 angle pdb=" C ARG r 188 " pdb=" CA ARG r 188 " pdb=" CB ARG r 188 " ideal model delta sigma weight residual 109.53 119.25 -9.72 1.65e+00 3.67e-01 3.47e+01 ... (remaining 194995 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.72: 80160 14.72 - 29.44: 3780 29.44 - 44.16: 660 44.16 - 58.88: 300 58.88 - 73.60: 300 Dihedral angle restraints: 85200 sinusoidal: 32040 harmonic: 53160 Sorted by residual: dihedral pdb=" CA THR q 77 " pdb=" C THR q 77 " pdb=" N SER q 78 " pdb=" CA SER q 78 " ideal model delta harmonic sigma weight residual 180.00 156.95 23.05 0 5.00e+00 4.00e-02 2.13e+01 dihedral pdb=" CA THR 9 77 " pdb=" C THR 9 77 " pdb=" N SER 9 78 " pdb=" CA SER 9 78 " ideal model delta harmonic sigma weight residual 180.00 156.95 23.05 0 5.00e+00 4.00e-02 2.13e+01 dihedral pdb=" CA THR S 77 " pdb=" C THR S 77 " pdb=" N SER S 78 " pdb=" CA SER S 78 " ideal model delta harmonic sigma weight residual 180.00 156.95 23.05 0 5.00e+00 4.00e-02 2.12e+01 ... (remaining 85197 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.070: 19147 0.070 - 0.141: 3943 0.141 - 0.211: 550 0.211 - 0.282: 60 0.282 - 0.352: 60 Chirality restraints: 23760 Sorted by residual: chirality pdb=" CB VAL B 133 " pdb=" CA VAL B 133 " pdb=" CG1 VAL B 133 " pdb=" CG2 VAL B 133 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.10e+00 chirality pdb=" CB VAL R 133 " pdb=" CA VAL R 133 " pdb=" CG1 VAL R 133 " pdb=" CG2 VAL R 133 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.10e+00 chirality pdb=" CB VAL s 133 " pdb=" CA VAL s 133 " pdb=" CG1 VAL s 133 " pdb=" CG2 VAL s 133 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.08e+00 ... (remaining 23757 not shown) Planarity restraints: 24900 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE U 177 " 0.019 2.00e-02 2.50e+03 1.70e-02 5.05e+00 pdb=" CG PHE U 177 " -0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE U 177 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE U 177 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE U 177 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE U 177 " 0.010 2.00e-02 2.50e+03 pdb=" CZ PHE U 177 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE m 177 " 0.019 2.00e-02 2.50e+03 1.70e-02 5.04e+00 pdb=" CG PHE m 177 " -0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE m 177 " 0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE m 177 " -0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE m 177 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE m 177 " 0.010 2.00e-02 2.50e+03 pdb=" CZ PHE m 177 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE O 177 " -0.019 2.00e-02 2.50e+03 1.69e-02 5.03e+00 pdb=" CG PHE O 177 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE O 177 " -0.009 2.00e-02 2.50e+03 pdb=" CD2 PHE O 177 " 0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE O 177 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE O 177 " -0.011 2.00e-02 2.50e+03 pdb=" CZ PHE O 177 " 0.001 2.00e-02 2.50e+03 ... (remaining 24897 not shown) Histogram of nonbonded interaction distances: 1.69 - 2.33: 540 2.33 - 2.97: 69834 2.97 - 3.61: 200736 3.61 - 4.26: 329130 4.26 - 4.90: 558566 Nonbonded interactions: 1158806 Sorted by model distance: nonbonded pdb=" OD1 ASP L 146 " pdb=" OE1 GLN k 248 " model vdw 1.686 3.040 nonbonded pdb=" OD1 ASP I 146 " pdb=" OE1 GLN X 248 " model vdw 1.686 3.040 nonbonded pdb=" OD1 ASP Z 146 " pdb=" OE1 GLN q 248 " model vdw 1.686 3.040 nonbonded pdb=" OD1 ASP 8 146 " pdb=" OE1 GLN 9 248 " model vdw 1.686 3.040 nonbonded pdb=" OE1 GLN d 248 " pdb=" OD1 ASP v 146 " model vdw 1.687 3.040 ... (remaining 1158801 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.400 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: 0.110 Extract box with map and model: 12.470 Check model and map are aligned: 1.470 Set scattering table: 0.980 Process input model: 318.500 Find NCS groups from input model: 8.210 Set up NCS constraints: 1.870 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: 0.030 Load rotamer database and sin/cos tables:2.570 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 347.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8343 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.046 142560 Z= 0.434 Angle : 0.961 9.726 195000 Z= 0.552 Chirality : 0.061 0.352 23760 Planarity : 0.007 0.049 24900 Dihedral : 11.271 73.597 50760 Min Nonbonded Distance : 1.686 Molprobity Statistics. All-atom Clashscore : 24.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.63 % Favored : 94.37 % Rotamer: Outliers : 0.75 % Allowed : 4.48 % Favored : 94.78 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.80 (0.05), residues: 18060 helix: -5.25 (0.02), residues: 1380 sheet: -1.84 (0.06), residues: 6360 loop : -2.63 (0.05), residues: 10320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.004 TRP B 117 PHE 0.038 0.004 PHE U 177 TYR 0.019 0.003 TYR s 144 ARG 0.005 0.001 ARG 5 188 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2614 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 2494 time to evaluate : 11.827 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 299 PHE cc_start: 0.7064 (m-80) cc_final: 0.6828 (m-80) REVERT: A 323 MET cc_start: 0.7247 (mmm) cc_final: 0.7020 (tmm) REVERT: A 337 LYS cc_start: 0.8844 (ptmt) cc_final: 0.8424 (pttt) REVERT: B 323 MET cc_start: 0.7722 (mmm) cc_final: 0.7353 (tmm) REVERT: B 337 LYS cc_start: 0.8887 (ptmt) cc_final: 0.8585 (pttt) REVERT: C 286 THR cc_start: 0.8837 (p) cc_final: 0.8577 (t) REVERT: C 337 LYS cc_start: 0.8849 (ptmt) cc_final: 0.8549 (ptmt) REVERT: D 323 MET cc_start: 0.7427 (mmm) cc_final: 0.6904 (tmm) REVERT: D 337 LYS cc_start: 0.8810 (ptmt) cc_final: 0.8432 (pttt) REVERT: E 126 VAL cc_start: 0.9378 (OUTLIER) cc_final: 0.9127 (m) REVERT: E 337 LYS cc_start: 0.8768 (ptmt) cc_final: 0.8364 (pttt) REVERT: F 323 MET cc_start: 0.7723 (mmm) cc_final: 0.7357 (tmm) REVERT: F 337 LYS cc_start: 0.8902 (ptmt) cc_final: 0.8607 (pttt) REVERT: G 286 THR cc_start: 0.8836 (p) cc_final: 0.8524 (t) REVERT: G 337 LYS cc_start: 0.8847 (ptmt) cc_final: 0.8544 (ptmt) REVERT: H 323 MET cc_start: 0.7434 (mmm) cc_final: 0.6909 (tmm) REVERT: H 337 LYS cc_start: 0.8803 (ptmt) cc_final: 0.8435 (pttt) REVERT: I 126 VAL cc_start: 0.9380 (OUTLIER) cc_final: 0.9123 (m) REVERT: I 337 LYS cc_start: 0.8769 (ptmt) cc_final: 0.8360 (pttt) REVERT: J 299 PHE cc_start: 0.6993 (m-80) cc_final: 0.6731 (m-80) REVERT: J 323 MET cc_start: 0.7265 (mmm) cc_final: 0.7020 (tmm) REVERT: J 337 LYS cc_start: 0.8840 (ptmt) cc_final: 0.8420 (pttt) REVERT: K 323 MET cc_start: 0.7403 (mmm) cc_final: 0.6918 (tmm) REVERT: K 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8420 (pttt) REVERT: L 126 VAL cc_start: 0.9377 (OUTLIER) cc_final: 0.9116 (m) REVERT: L 333 PHE cc_start: 0.8908 (p90) cc_final: 0.8642 (p90) REVERT: L 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8400 (pttt) REVERT: M 299 PHE cc_start: 0.7140 (m-80) cc_final: 0.6910 (m-80) REVERT: M 337 LYS cc_start: 0.8848 (ptmt) cc_final: 0.8570 (ptmt) REVERT: N 323 MET cc_start: 0.7648 (mmm) cc_final: 0.7344 (tmm) REVERT: N 337 LYS cc_start: 0.8885 (ptmt) cc_final: 0.8594 (pttt) REVERT: O 337 LYS cc_start: 0.8860 (ptmt) cc_final: 0.8370 (pttp) REVERT: P 93 ARG cc_start: 0.8625 (mtt-85) cc_final: 0.8421 (mtt90) REVERT: P 126 VAL cc_start: 0.9376 (OUTLIER) cc_final: 0.9122 (m) REVERT: P 337 LYS cc_start: 0.8791 (ptmt) cc_final: 0.8400 (pttt) REVERT: Q 299 PHE cc_start: 0.7079 (m-80) cc_final: 0.6838 (m-80) REVERT: Q 337 LYS cc_start: 0.8848 (ptmt) cc_final: 0.8569 (ptmt) REVERT: R 323 MET cc_start: 0.7716 (mmm) cc_final: 0.7386 (tmm) REVERT: R 337 LYS cc_start: 0.8905 (ptmt) cc_final: 0.8622 (pttt) REVERT: S 286 THR cc_start: 0.8838 (p) cc_final: 0.8592 (t) REVERT: S 337 LYS cc_start: 0.8860 (ptmt) cc_final: 0.8643 (ptmt) REVERT: T 323 MET cc_start: 0.7403 (mmm) cc_final: 0.6914 (tmm) REVERT: T 337 LYS cc_start: 0.8799 (ptmt) cc_final: 0.8421 (pttt) REVERT: U 323 MET cc_start: 0.7448 (mmm) cc_final: 0.6912 (tmm) REVERT: U 337 LYS cc_start: 0.8807 (ptmt) cc_final: 0.8430 (pttt) REVERT: V 126 VAL cc_start: 0.9386 (OUTLIER) cc_final: 0.9134 (m) REVERT: V 337 LYS cc_start: 0.8764 (ptmt) cc_final: 0.8349 (pttt) REVERT: W 299 PHE cc_start: 0.7023 (m-80) cc_final: 0.6777 (m-80) REVERT: W 323 MET cc_start: 0.7247 (mmm) cc_final: 0.7020 (tmm) REVERT: W 337 LYS cc_start: 0.8826 (ptmt) cc_final: 0.8413 (pttt) REVERT: X 323 MET cc_start: 0.7724 (mmm) cc_final: 0.7351 (tmm) REVERT: X 337 LYS cc_start: 0.8897 (ptmt) cc_final: 0.8610 (pttt) REVERT: Y 286 THR cc_start: 0.8841 (p) cc_final: 0.8574 (t) REVERT: Y 337 LYS cc_start: 0.8851 (ptmt) cc_final: 0.8546 (ptmt) REVERT: Z 126 VAL cc_start: 0.9372 (OUTLIER) cc_final: 0.9102 (m) REVERT: Z 323 MET cc_start: 0.7756 (mmm) cc_final: 0.7551 (tmm) REVERT: Z 337 LYS cc_start: 0.8783 (ptmt) cc_final: 0.8374 (pttt) REVERT: 0 323 MET cc_start: 0.7357 (mmm) cc_final: 0.7077 (tmm) REVERT: 0 337 LYS cc_start: 0.8831 (ptmt) cc_final: 0.8529 (ptmt) REVERT: 1 323 MET cc_start: 0.7712 (mmm) cc_final: 0.7378 (tmm) REVERT: 1 337 LYS cc_start: 0.8889 (ptmt) cc_final: 0.8572 (pttt) REVERT: 2 286 THR cc_start: 0.8821 (p) cc_final: 0.8519 (t) REVERT: 2 337 LYS cc_start: 0.8853 (ptmt) cc_final: 0.8614 (ptmt) REVERT: 3 323 MET cc_start: 0.7404 (mmm) cc_final: 0.6894 (tmm) REVERT: 3 337 LYS cc_start: 0.8823 (ptmt) cc_final: 0.8455 (pttt) REVERT: 4 323 MET cc_start: 0.7474 (mmm) cc_final: 0.7138 (tmm) REVERT: 4 337 LYS cc_start: 0.8832 (ptmt) cc_final: 0.8547 (ptmt) REVERT: 5 323 MET cc_start: 0.7697 (mmm) cc_final: 0.7371 (tmm) REVERT: 5 337 LYS cc_start: 0.8892 (ptmt) cc_final: 0.8585 (pttt) REVERT: 6 337 LYS cc_start: 0.8859 (ptmt) cc_final: 0.8364 (pttp) REVERT: 7 323 MET cc_start: 0.7437 (mmm) cc_final: 0.6910 (tmm) REVERT: 7 337 LYS cc_start: 0.8783 (ptmt) cc_final: 0.8418 (pttt) REVERT: 8 126 VAL cc_start: 0.9394 (OUTLIER) cc_final: 0.9131 (m) REVERT: 8 323 MET cc_start: 0.7717 (mmm) cc_final: 0.7511 (tmm) REVERT: 8 333 PHE cc_start: 0.8914 (p90) cc_final: 0.8674 (p90) REVERT: 8 337 LYS cc_start: 0.8735 (ptmt) cc_final: 0.8387 (pttt) REVERT: 9 323 MET cc_start: 0.7700 (mmm) cc_final: 0.7388 (tmm) REVERT: 9 337 LYS cc_start: 0.8904 (ptmt) cc_final: 0.8620 (pttt) REVERT: a 286 THR cc_start: 0.8827 (p) cc_final: 0.8590 (t) REVERT: a 337 LYS cc_start: 0.8855 (ptmt) cc_final: 0.8651 (ptmt) REVERT: b 323 MET cc_start: 0.7387 (mmm) cc_final: 0.6918 (tmm) REVERT: b 337 LYS cc_start: 0.8793 (ptmt) cc_final: 0.8421 (pttt) REVERT: c 93 ARG cc_start: 0.8621 (mtt-85) cc_final: 0.8420 (mtt90) REVERT: c 126 VAL cc_start: 0.9369 (OUTLIER) cc_final: 0.9107 (m) REVERT: c 337 LYS cc_start: 0.8795 (ptmt) cc_final: 0.8406 (pttt) REVERT: d 299 PHE cc_start: 0.7024 (m-80) cc_final: 0.6792 (m-80) REVERT: d 337 LYS cc_start: 0.8851 (ptmt) cc_final: 0.8567 (ptmt) REVERT: e 323 MET cc_start: 0.7694 (mmm) cc_final: 0.7373 (tmm) REVERT: e 337 LYS cc_start: 0.8888 (ptmt) cc_final: 0.8578 (pttt) REVERT: f 337 LYS cc_start: 0.8857 (ptmt) cc_final: 0.8363 (pttp) REVERT: g 323 MET cc_start: 0.7433 (mmm) cc_final: 0.6892 (tmm) REVERT: g 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8423 (pttt) REVERT: h 126 VAL cc_start: 0.9392 (OUTLIER) cc_final: 0.9121 (m) REVERT: h 261 LYS cc_start: 0.8489 (ptpt) cc_final: 0.8273 (ptmt) REVERT: h 323 MET cc_start: 0.7728 (mmm) cc_final: 0.7519 (tmm) REVERT: h 333 PHE cc_start: 0.8899 (p90) cc_final: 0.8627 (p90) REVERT: h 337 LYS cc_start: 0.8736 (ptmt) cc_final: 0.8390 (pttt) REVERT: i 323 MET cc_start: 0.7436 (mmm) cc_final: 0.7139 (tmm) REVERT: i 337 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8539 (ptmt) REVERT: j 323 MET cc_start: 0.7436 (mmm) cc_final: 0.7120 (tmm) REVERT: j 337 LYS cc_start: 0.8836 (ptmt) cc_final: 0.8544 (ptmt) REVERT: k 323 MET cc_start: 0.7695 (mmm) cc_final: 0.7383 (tmm) REVERT: k 337 LYS cc_start: 0.8894 (ptmt) cc_final: 0.8588 (pttt) REVERT: l 286 THR cc_start: 0.8821 (p) cc_final: 0.8524 (t) REVERT: l 337 LYS cc_start: 0.8851 (ptmt) cc_final: 0.8625 (ptmt) REVERT: m 323 MET cc_start: 0.7396 (mmm) cc_final: 0.6901 (tmm) REVERT: m 337 LYS cc_start: 0.8805 (ptmt) cc_final: 0.8437 (pttt) REVERT: n 93 ARG cc_start: 0.8662 (mtt-85) cc_final: 0.8454 (mtt90) REVERT: n 126 VAL cc_start: 0.9351 (OUTLIER) cc_final: 0.9067 (m) REVERT: n 261 LYS cc_start: 0.8481 (ptpt) cc_final: 0.8268 (ptmt) REVERT: n 285 SER cc_start: 0.9436 (m) cc_final: 0.9228 (p) REVERT: n 333 PHE cc_start: 0.8882 (p90) cc_final: 0.8580 (p90) REVERT: n 337 LYS cc_start: 0.8785 (ptmt) cc_final: 0.8381 (pttt) REVERT: o 126 VAL cc_start: 0.9392 (OUTLIER) cc_final: 0.9128 (m) REVERT: o 261 LYS cc_start: 0.8479 (ptpt) cc_final: 0.8260 (ptmt) REVERT: o 323 MET cc_start: 0.7727 (mmm) cc_final: 0.7503 (tmm) REVERT: o 333 PHE cc_start: 0.8913 (p90) cc_final: 0.8619 (p90) REVERT: o 337 LYS cc_start: 0.8731 (ptmt) cc_final: 0.8385 (pttt) REVERT: p 323 MET cc_start: 0.7354 (mmm) cc_final: 0.7114 (tmm) REVERT: p 337 LYS cc_start: 0.8828 (ptmt) cc_final: 0.8515 (ptmt) REVERT: q 323 MET cc_start: 0.7698 (mmm) cc_final: 0.7355 (tmm) REVERT: q 337 LYS cc_start: 0.8897 (ptmt) cc_final: 0.8575 (pttt) REVERT: r 337 LYS cc_start: 0.8860 (ptmt) cc_final: 0.8560 (ptmt) REVERT: s 323 MET cc_start: 0.7448 (mmm) cc_final: 0.6895 (tmm) REVERT: s 337 LYS cc_start: 0.8794 (ptmt) cc_final: 0.8420 (pttt) REVERT: t 323 MET cc_start: 0.7413 (mmm) cc_final: 0.6891 (tmm) REVERT: t 337 LYS cc_start: 0.8803 (ptmt) cc_final: 0.8432 (pttt) REVERT: u 126 VAL cc_start: 0.9376 (OUTLIER) cc_final: 0.9103 (m) REVERT: u 261 LYS cc_start: 0.8481 (ptpt) cc_final: 0.8263 (ptmt) REVERT: u 323 MET cc_start: 0.7726 (mmm) cc_final: 0.7521 (tmm) REVERT: u 333 PHE cc_start: 0.8884 (p90) cc_final: 0.8621 (p90) REVERT: u 337 LYS cc_start: 0.8784 (ptmt) cc_final: 0.8395 (pttt) REVERT: v 323 MET cc_start: 0.7436 (mmm) cc_final: 0.7100 (tmm) REVERT: v 337 LYS cc_start: 0.8829 (ptmt) cc_final: 0.8534 (ptmt) REVERT: w 323 MET cc_start: 0.7701 (mmm) cc_final: 0.7376 (tmm) REVERT: w 337 LYS cc_start: 0.8901 (ptmt) cc_final: 0.8572 (pttt) REVERT: x 286 THR cc_start: 0.8825 (p) cc_final: 0.8518 (t) REVERT: x 337 LYS cc_start: 0.8850 (ptmt) cc_final: 0.8542 (ptmt) outliers start: 120 outliers final: 24 residues processed: 2598 average time/residue: 1.4088 time to fit residues: 6130.6423 Evaluate side-chains 1103 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1067 time to evaluate : 11.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain H residue 126 VAL Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain L residue 126 VAL Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain V residue 126 VAL Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 7 residue 126 VAL Chi-restraints excluded: chain 8 residue 126 VAL Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain b residue 126 VAL Chi-restraints excluded: chain c residue 126 VAL Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain o residue 126 VAL Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain s residue 126 VAL Chi-restraints excluded: chain t residue 126 VAL Chi-restraints excluded: chain u residue 126 VAL Chi-restraints excluded: chain w residue 126 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1519 optimal weight: 7.9990 chunk 1364 optimal weight: 5.9990 chunk 757 optimal weight: 2.9990 chunk 466 optimal weight: 5.9990 chunk 920 optimal weight: 30.0000 chunk 728 optimal weight: 0.0870 chunk 1410 optimal weight: 4.9990 chunk 545 optimal weight: 3.9990 chunk 857 optimal weight: 0.9980 chunk 1050 optimal weight: 3.9990 chunk 1634 optimal weight: 1.9990 overall best weight: 2.0164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 140 GLN A 202 ASN A 223 ASN A 250 ASN ** A 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 GLN B 202 ASN B 223 ASN B 250 ASN C 140 GLN C 202 ASN C 223 ASN C 250 ASN D 140 GLN D 202 ASN D 223 ASN D 250 ASN E 140 GLN E 202 ASN E 223 ASN E 250 ASN F 140 GLN F 202 ASN F 223 ASN F 250 ASN G 140 GLN G 202 ASN G 223 ASN G 250 ASN H 140 GLN H 202 ASN H 223 ASN H 250 ASN I 140 GLN I 202 ASN I 223 ASN I 250 ASN ** I 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 140 GLN J 202 ASN J 223 ASN J 250 ASN ** J 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 140 GLN K 202 ASN K 223 ASN K 250 ASN L 140 GLN L 202 ASN L 223 ASN L 250 ASN M 140 GLN M 202 ASN M 223 ASN M 250 ASN N 140 GLN N 202 ASN N 223 ASN N 250 ASN O 140 GLN O 202 ASN O 223 ASN O 250 ASN P 140 GLN P 202 ASN P 223 ASN P 250 ASN Q 140 GLN Q 202 ASN Q 223 ASN Q 250 ASN ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 140 GLN R 202 ASN R 223 ASN R 250 ASN S 140 GLN S 202 ASN S 223 ASN S 250 ASN T 140 GLN T 202 ASN T 223 ASN T 250 ASN U 140 GLN U 202 ASN U 223 ASN U 250 ASN V 140 GLN V 202 ASN V 223 ASN V 250 ASN W 140 GLN W 202 ASN W 223 ASN W 250 ASN ** W 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 140 GLN X 202 ASN X 223 ASN X 250 ASN Y 140 GLN Y 202 ASN Y 223 ASN Y 250 ASN Z 140 GLN Z 202 ASN Z 223 ASN Z 250 ASN 0 140 GLN 0 202 ASN 0 223 ASN 0 250 ASN 1 140 GLN 1 202 ASN 1 223 ASN 1 250 ASN 2 140 GLN 2 202 ASN 2 223 ASN 2 250 ASN 3 140 GLN 3 202 ASN 3 223 ASN 3 250 ASN ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 140 GLN 4 202 ASN 4 223 ASN 4 250 ASN 5 140 GLN 5 202 ASN 5 223 ASN 5 250 ASN 6 140 GLN 6 202 ASN 6 223 ASN 6 250 ASN 7 140 GLN 7 202 ASN 7 223 ASN 7 250 ASN 8 140 GLN 8 202 ASN 8 223 ASN 8 250 ASN ** 8 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 140 GLN 9 202 ASN 9 223 ASN 9 250 ASN a 140 GLN a 202 ASN a 223 ASN a 250 ASN b 140 GLN b 202 ASN b 223 ASN b 250 ASN c 140 GLN c 202 ASN c 223 ASN c 250 ASN d 140 GLN d 202 ASN d 223 ASN d 250 ASN e 140 GLN e 202 ASN e 223 ASN e 250 ASN f 140 GLN f 202 ASN f 223 ASN f 250 ASN g 140 GLN g 202 ASN g 223 ASN g 250 ASN h 140 GLN h 202 ASN h 223 ASN h 250 ASN ** h 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 140 GLN i 202 ASN i 223 ASN i 250 ASN j 140 GLN j 202 ASN j 223 ASN j 250 ASN ** j 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 140 GLN k 202 ASN k 223 ASN k 250 ASN l 140 GLN l 202 ASN l 223 ASN l 250 ASN m 140 GLN m 202 ASN m 223 ASN m 250 ASN n 140 GLN n 202 ASN n 223 ASN n 250 ASN o 140 GLN o 202 ASN o 223 ASN o 250 ASN p 140 GLN p 202 ASN p 223 ASN p 250 ASN ** p 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 140 GLN q 202 ASN q 223 ASN q 250 ASN r 140 GLN r 202 ASN r 223 ASN r 250 ASN s 140 GLN s 202 ASN s 223 ASN s 250 ASN t 140 GLN t 202 ASN t 223 ASN t 250 ASN u 140 GLN u 202 ASN u 223 ASN u 250 ASN ** u 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 140 GLN v 202 ASN v 223 ASN v 250 ASN w 140 GLN w 202 ASN w 223 ASN w 250 ASN x 140 GLN x 202 ASN x 223 ASN x 250 ASN Total number of N/Q/H flips: 240 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.2221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 142560 Z= 0.234 Angle : 0.566 7.415 195000 Z= 0.307 Chirality : 0.048 0.146 23760 Planarity : 0.005 0.036 24900 Dihedral : 5.623 21.515 19296 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.20 % Allowed : 8.20 % Favored : 89.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.05), residues: 18060 helix: -4.37 (0.06), residues: 1380 sheet: -1.52 (0.05), residues: 7740 loop : -2.11 (0.06), residues: 8940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.003 TRP N 117 PHE 0.025 0.002 PHE i 361 TYR 0.014 0.002 TYR r 212 ARG 0.005 0.001 ARG e 119 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1653 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1299 time to evaluate : 12.060 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 191 ASN cc_start: 0.8645 (t0) cc_final: 0.7781 (t0) REVERT: A 333 PHE cc_start: 0.8633 (p90) cc_final: 0.8298 (p90) REVERT: A 337 LYS cc_start: 0.8891 (ptmt) cc_final: 0.8615 (ptmt) REVERT: B 323 MET cc_start: 0.7663 (mmm) cc_final: 0.7330 (tmm) REVERT: B 337 LYS cc_start: 0.8922 (ptmt) cc_final: 0.8610 (pttt) REVERT: C 323 MET cc_start: 0.6385 (OUTLIER) cc_final: 0.6091 (tmm) REVERT: C 337 LYS cc_start: 0.8927 (ptmt) cc_final: 0.8435 (pttp) REVERT: D 104 SER cc_start: 0.8945 (p) cc_final: 0.8708 (t) REVERT: D 323 MET cc_start: 0.7263 (mmm) cc_final: 0.6954 (tmm) REVERT: D 333 PHE cc_start: 0.8747 (p90) cc_final: 0.8518 (p90) REVERT: D 337 LYS cc_start: 0.8869 (ptmt) cc_final: 0.8509 (pttt) REVERT: E 126 VAL cc_start: 0.9445 (OUTLIER) cc_final: 0.9200 (m) REVERT: E 337 LYS cc_start: 0.8729 (ptmt) cc_final: 0.8312 (pttt) REVERT: F 323 MET cc_start: 0.7667 (mmm) cc_final: 0.7331 (tmm) REVERT: F 337 LYS cc_start: 0.8918 (ptmt) cc_final: 0.8606 (pttt) REVERT: G 164 ARG cc_start: 0.8447 (mtm-85) cc_final: 0.8004 (mtt180) REVERT: G 323 MET cc_start: 0.6377 (OUTLIER) cc_final: 0.5885 (tmm) REVERT: G 335 LYS cc_start: 0.8161 (OUTLIER) cc_final: 0.7722 (mtmt) REVERT: G 337 LYS cc_start: 0.8901 (ptmt) cc_final: 0.8389 (pttp) REVERT: H 104 SER cc_start: 0.8946 (p) cc_final: 0.8706 (t) REVERT: H 323 MET cc_start: 0.7211 (mmm) cc_final: 0.6928 (tmm) REVERT: H 333 PHE cc_start: 0.8746 (p90) cc_final: 0.8528 (p90) REVERT: H 337 LYS cc_start: 0.8872 (ptmt) cc_final: 0.8514 (pttt) REVERT: I 191 ASN cc_start: 0.8658 (t0) cc_final: 0.8362 (t0) REVERT: I 337 LYS cc_start: 0.8724 (ptmt) cc_final: 0.8298 (pttt) REVERT: J 191 ASN cc_start: 0.8649 (t0) cc_final: 0.7795 (t0) REVERT: J 333 PHE cc_start: 0.8610 (p90) cc_final: 0.8189 (p90) REVERT: J 337 LYS cc_start: 0.8879 (ptmt) cc_final: 0.8594 (ptmt) REVERT: K 104 SER cc_start: 0.8950 (p) cc_final: 0.8721 (t) REVERT: K 297 GLN cc_start: 0.7391 (OUTLIER) cc_final: 0.6884 (mt0) REVERT: K 323 MET cc_start: 0.7337 (mmm) cc_final: 0.6968 (tmm) REVERT: K 333 PHE cc_start: 0.8722 (p90) cc_final: 0.8460 (p90) REVERT: K 337 LYS cc_start: 0.8887 (ptmt) cc_final: 0.8574 (pttt) REVERT: L 337 LYS cc_start: 0.8753 (ptmt) cc_final: 0.8325 (pttt) REVERT: M 191 ASN cc_start: 0.8656 (t0) cc_final: 0.7788 (t0) REVERT: M 337 LYS cc_start: 0.8882 (ptmt) cc_final: 0.8624 (ptmt) REVERT: N 323 MET cc_start: 0.7557 (mmm) cc_final: 0.7299 (tmm) REVERT: N 337 LYS cc_start: 0.8878 (ptmt) cc_final: 0.8564 (pttt) REVERT: O 323 MET cc_start: 0.6388 (OUTLIER) cc_final: 0.5881 (tmm) REVERT: O 337 LYS cc_start: 0.8951 (ptmt) cc_final: 0.8479 (pttp) REVERT: P 337 LYS cc_start: 0.8746 (ptmt) cc_final: 0.8313 (pttt) REVERT: Q 191 ASN cc_start: 0.8652 (t0) cc_final: 0.7777 (t0) REVERT: Q 333 PHE cc_start: 0.8638 (p90) cc_final: 0.8273 (p90) REVERT: Q 337 LYS cc_start: 0.8891 (ptmt) cc_final: 0.8634 (ptmt) REVERT: R 323 MET cc_start: 0.7561 (mmm) cc_final: 0.7265 (tmm) REVERT: R 337 LYS cc_start: 0.8929 (ptmt) cc_final: 0.8622 (pttt) REVERT: S 323 MET cc_start: 0.6407 (OUTLIER) cc_final: 0.5921 (tmm) REVERT: S 337 LYS cc_start: 0.8942 (ptmt) cc_final: 0.8466 (pttp) REVERT: T 104 SER cc_start: 0.8954 (p) cc_final: 0.8717 (t) REVERT: T 323 MET cc_start: 0.7238 (mmm) cc_final: 0.6954 (tmm) REVERT: T 333 PHE cc_start: 0.8736 (p90) cc_final: 0.8470 (p90) REVERT: T 337 LYS cc_start: 0.8892 (ptmt) cc_final: 0.8533 (pttt) REVERT: U 104 SER cc_start: 0.8941 (p) cc_final: 0.8703 (t) REVERT: U 323 MET cc_start: 0.7217 (mmm) cc_final: 0.6929 (tmm) REVERT: U 333 PHE cc_start: 0.8739 (p90) cc_final: 0.8490 (p90) REVERT: U 337 LYS cc_start: 0.8870 (ptmt) cc_final: 0.8505 (pttt) REVERT: V 126 VAL cc_start: 0.9447 (OUTLIER) cc_final: 0.9203 (m) REVERT: V 191 ASN cc_start: 0.8645 (t0) cc_final: 0.8352 (t0) REVERT: V 337 LYS cc_start: 0.8716 (ptmt) cc_final: 0.8300 (pttt) REVERT: W 191 ASN cc_start: 0.8654 (t0) cc_final: 0.7797 (t0) REVERT: W 333 PHE cc_start: 0.8652 (p90) cc_final: 0.8313 (p90) REVERT: W 337 LYS cc_start: 0.8860 (ptmt) cc_final: 0.8581 (ptmt) REVERT: X 323 MET cc_start: 0.7648 (mmm) cc_final: 0.7315 (tmm) REVERT: X 337 LYS cc_start: 0.8916 (ptmt) cc_final: 0.8594 (pttt) REVERT: Y 323 MET cc_start: 0.6377 (OUTLIER) cc_final: 0.6078 (tmm) REVERT: Y 337 LYS cc_start: 0.8902 (ptmt) cc_final: 0.8401 (pttp) REVERT: Z 337 LYS cc_start: 0.8740 (ptmt) cc_final: 0.8331 (pttt) REVERT: 0 191 ASN cc_start: 0.8654 (t0) cc_final: 0.7807 (t0) REVERT: 0 333 PHE cc_start: 0.8551 (p90) cc_final: 0.8145 (p90) REVERT: 0 337 LYS cc_start: 0.8895 (ptmt) cc_final: 0.8615 (ptmt) REVERT: 1 323 MET cc_start: 0.7665 (mmm) cc_final: 0.7358 (tmm) REVERT: 1 337 LYS cc_start: 0.8910 (ptmt) cc_final: 0.8608 (pttt) REVERT: 2 323 MET cc_start: 0.6357 (OUTLIER) cc_final: 0.5820 (tmm) REVERT: 2 335 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7644 (mtmt) REVERT: 2 337 LYS cc_start: 0.8886 (ptmt) cc_final: 0.8410 (pttp) REVERT: 3 104 SER cc_start: 0.8943 (p) cc_final: 0.8711 (t) REVERT: 3 264 ASN cc_start: 0.8576 (p0) cc_final: 0.8357 (m110) REVERT: 3 323 MET cc_start: 0.7160 (mmm) cc_final: 0.6929 (tmm) REVERT: 3 333 PHE cc_start: 0.8740 (p90) cc_final: 0.8493 (p90) REVERT: 3 337 LYS cc_start: 0.8880 (ptmt) cc_final: 0.8535 (pttt) REVERT: 4 126 VAL cc_start: 0.9343 (p) cc_final: 0.9139 (m) REVERT: 4 191 ASN cc_start: 0.8667 (t0) cc_final: 0.7795 (t0) REVERT: 4 299 PHE cc_start: 0.7636 (m-80) cc_final: 0.7432 (m-80) REVERT: 4 337 LYS cc_start: 0.8881 (ptmt) cc_final: 0.8610 (ptmt) REVERT: 5 323 MET cc_start: 0.7539 (mmm) cc_final: 0.7244 (tmm) REVERT: 5 337 LYS cc_start: 0.8875 (ptmt) cc_final: 0.8558 (pttt) REVERT: 6 164 ARG cc_start: 0.8475 (mtm-85) cc_final: 0.8057 (mtt180) REVERT: 6 323 MET cc_start: 0.6353 (OUTLIER) cc_final: 0.5801 (tmm) REVERT: 6 337 LYS cc_start: 0.8918 (ptmt) cc_final: 0.8422 (pttp) REVERT: 7 104 SER cc_start: 0.8951 (p) cc_final: 0.8712 (t) REVERT: 7 323 MET cc_start: 0.7357 (mmm) cc_final: 0.6955 (tmm) REVERT: 7 333 PHE cc_start: 0.8695 (p90) cc_final: 0.8480 (p90) REVERT: 7 337 LYS cc_start: 0.8890 (ptmt) cc_final: 0.8522 (pttt) REVERT: 8 337 LYS cc_start: 0.8741 (ptmt) cc_final: 0.8317 (pttt) REVERT: 9 323 MET cc_start: 0.7562 (mmm) cc_final: 0.7305 (tmm) REVERT: 9 337 LYS cc_start: 0.8933 (ptmt) cc_final: 0.8624 (pttt) REVERT: a 323 MET cc_start: 0.6390 (OUTLIER) cc_final: 0.5874 (tmm) REVERT: a 337 LYS cc_start: 0.8945 (ptmt) cc_final: 0.8470 (pttp) REVERT: b 104 SER cc_start: 0.8951 (p) cc_final: 0.8716 (t) REVERT: b 323 MET cc_start: 0.7214 (mmm) cc_final: 0.6962 (tmm) REVERT: b 333 PHE cc_start: 0.8735 (p90) cc_final: 0.8450 (p90) REVERT: b 337 LYS cc_start: 0.8875 (ptmt) cc_final: 0.8512 (pttt) REVERT: c 337 LYS cc_start: 0.8748 (ptmt) cc_final: 0.8315 (pttt) REVERT: d 191 ASN cc_start: 0.8651 (t0) cc_final: 0.7780 (t0) REVERT: d 333 PHE cc_start: 0.8630 (p90) cc_final: 0.8256 (p90) REVERT: d 337 LYS cc_start: 0.8889 (ptmt) cc_final: 0.8632 (ptmt) REVERT: e 323 MET cc_start: 0.7598 (mmm) cc_final: 0.7317 (tmm) REVERT: e 337 LYS cc_start: 0.8869 (ptmt) cc_final: 0.8551 (pttt) REVERT: f 164 ARG cc_start: 0.8464 (mtm-85) cc_final: 0.8047 (mtt180) REVERT: f 323 MET cc_start: 0.6343 (OUTLIER) cc_final: 0.5745 (tmm) REVERT: f 337 LYS cc_start: 0.8921 (ptmt) cc_final: 0.8426 (pttp) REVERT: g 104 SER cc_start: 0.8957 (p) cc_final: 0.8702 (t) REVERT: g 323 MET cc_start: 0.7314 (mmm) cc_final: 0.6956 (tmm) REVERT: g 333 PHE cc_start: 0.8703 (p90) cc_final: 0.8469 (p90) REVERT: g 337 LYS cc_start: 0.8889 (ptmt) cc_final: 0.8524 (pttt) REVERT: h 337 LYS cc_start: 0.8735 (ptmt) cc_final: 0.8310 (pttt) REVERT: i 191 ASN cc_start: 0.8665 (t0) cc_final: 0.7799 (t0) REVERT: i 299 PHE cc_start: 0.7622 (m-80) cc_final: 0.7375 (m-80) REVERT: i 333 PHE cc_start: 0.8671 (p90) cc_final: 0.8287 (p90) REVERT: i 337 LYS cc_start: 0.8874 (ptmt) cc_final: 0.8602 (ptmt) REVERT: j 191 ASN cc_start: 0.8644 (t0) cc_final: 0.7792 (t0) REVERT: j 333 PHE cc_start: 0.8556 (p90) cc_final: 0.8136 (p90) REVERT: j 337 LYS cc_start: 0.8895 (ptmt) cc_final: 0.8614 (ptmt) REVERT: k 323 MET cc_start: 0.7647 (mmm) cc_final: 0.7384 (tmm) REVERT: k 337 LYS cc_start: 0.8915 (ptmt) cc_final: 0.8615 (pttt) REVERT: l 323 MET cc_start: 0.6369 (OUTLIER) cc_final: 0.5845 (tmm) REVERT: l 337 LYS cc_start: 0.8927 (ptmt) cc_final: 0.8458 (pttp) REVERT: m 104 SER cc_start: 0.8942 (p) cc_final: 0.8714 (t) REVERT: m 264 ASN cc_start: 0.8556 (p0) cc_final: 0.8317 (m110) REVERT: m 323 MET cc_start: 0.7156 (mmm) cc_final: 0.6935 (tmm) REVERT: m 333 PHE cc_start: 0.8731 (p90) cc_final: 0.8458 (p90) REVERT: m 337 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8577 (pttt) REVERT: n 337 LYS cc_start: 0.8715 (ptmt) cc_final: 0.8326 (pttt) REVERT: o 191 ASN cc_start: 0.8631 (t0) cc_final: 0.8330 (t0) REVERT: o 337 LYS cc_start: 0.8737 (ptmt) cc_final: 0.8319 (pttt) REVERT: p 126 VAL cc_start: 0.9342 (p) cc_final: 0.9138 (m) REVERT: p 191 ASN cc_start: 0.8666 (t0) cc_final: 0.7792 (t0) REVERT: p 299 PHE cc_start: 0.7623 (m-80) cc_final: 0.7379 (m-80) REVERT: p 337 LYS cc_start: 0.8852 (ptmt) cc_final: 0.8574 (ptmt) REVERT: q 323 MET cc_start: 0.7550 (mmm) cc_final: 0.7240 (tmm) REVERT: q 337 LYS cc_start: 0.8911 (ptmt) cc_final: 0.8596 (pttt) REVERT: r 323 MET cc_start: 0.6349 (OUTLIER) cc_final: 0.5778 (tmm) REVERT: r 337 LYS cc_start: 0.8918 (ptmt) cc_final: 0.8422 (pttp) REVERT: s 104 SER cc_start: 0.8950 (p) cc_final: 0.8696 (t) REVERT: s 323 MET cc_start: 0.7325 (mmm) cc_final: 0.6961 (tmm) REVERT: s 333 PHE cc_start: 0.8711 (p90) cc_final: 0.8481 (p90) REVERT: s 337 LYS cc_start: 0.8883 (ptmt) cc_final: 0.8519 (pttt) REVERT: t 104 SER cc_start: 0.8948 (p) cc_final: 0.8705 (t) REVERT: t 264 ASN cc_start: 0.8568 (p0) cc_final: 0.8366 (m110) REVERT: t 323 MET cc_start: 0.7169 (mmm) cc_final: 0.6927 (tmm) REVERT: t 333 PHE cc_start: 0.8723 (p90) cc_final: 0.8474 (p90) REVERT: t 337 LYS cc_start: 0.8883 (ptmt) cc_final: 0.8589 (pttt) REVERT: u 337 LYS cc_start: 0.8742 (ptmt) cc_final: 0.8328 (pttt) REVERT: v 126 VAL cc_start: 0.9341 (p) cc_final: 0.9131 (m) REVERT: v 191 ASN cc_start: 0.8655 (t0) cc_final: 0.7800 (t0) REVERT: v 333 PHE cc_start: 0.8562 (p90) cc_final: 0.8147 (p90) REVERT: v 337 LYS cc_start: 0.8894 (ptmt) cc_final: 0.8611 (ptmt) REVERT: w 323 MET cc_start: 0.7648 (mmm) cc_final: 0.7362 (tmm) REVERT: w 337 LYS cc_start: 0.8898 (ptmt) cc_final: 0.8604 (pttt) REVERT: x 323 MET cc_start: 0.6353 (OUTLIER) cc_final: 0.5797 (tmm) REVERT: x 335 LYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7710 (mtmt) REVERT: x 337 LYS cc_start: 0.8894 (ptmt) cc_final: 0.8415 (pttp) outliers start: 354 outliers final: 133 residues processed: 1585 average time/residue: 1.2410 time to fit residues: 3406.4643 Evaluate side-chains 998 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 151 poor density : 847 time to evaluate : 11.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 264 ASN Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 264 ASN Chi-restraints excluded: chain F residue 289 LEU Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain G residue 335 LYS Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain I residue 66 ILE Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 126 VAL Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 264 ASN Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 135 ASN Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain P residue 66 ILE Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 286 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 264 ASN Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 327 VAL Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain V residue 126 VAL Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 264 ASN Chi-restraints excluded: chain X residue 289 LEU Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 135 ASN Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Z residue 66 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain 0 residue 297 GLN Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 264 ASN Chi-restraints excluded: chain 1 residue 289 LEU Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 135 ASN Chi-restraints excluded: chain 2 residue 289 LEU Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 4 residue 297 GLN Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 264 ASN Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 135 ASN Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 8 residue 126 VAL Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 264 ASN Chi-restraints excluded: chain 9 residue 289 LEU Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 135 ASN Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 327 VAL Chi-restraints excluded: chain c residue 66 ILE Chi-restraints excluded: chain c residue 126 VAL Chi-restraints excluded: chain c residue 286 THR Chi-restraints excluded: chain c residue 355 LYS Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 135 ASN Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 355 LYS Chi-restraints excluded: chain i residue 297 GLN Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 297 GLN Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 264 ASN Chi-restraints excluded: chain k residue 289 LEU Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 135 ASN Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain n residue 355 LYS Chi-restraints excluded: chain o residue 66 ILE Chi-restraints excluded: chain o residue 126 VAL Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain p residue 297 GLN Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 264 ASN Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 126 VAL Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 297 GLN Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 264 ASN Chi-restraints excluded: chain w residue 289 LEU Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 135 ASN Chi-restraints excluded: chain x residue 289 LEU Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 908 optimal weight: 4.9990 chunk 507 optimal weight: 20.0000 chunk 1360 optimal weight: 2.9990 chunk 1113 optimal weight: 10.0000 chunk 450 optimal weight: 8.9990 chunk 1637 optimal weight: 0.0870 chunk 1769 optimal weight: 20.0000 chunk 1458 optimal weight: 7.9990 chunk 1623 optimal weight: 10.0000 chunk 558 optimal weight: 0.6980 chunk 1313 optimal weight: 40.0000 overall best weight: 3.3564 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 174 GLN A 250 ASN B 250 ASN C 174 GLN C 191 ASN C 250 ASN ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 174 GLN E 250 ASN G 174 GLN G 191 ASN G 250 ASN ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 174 GLN I 250 ASN J 174 GLN J 250 ASN L 174 GLN L 250 ASN M 174 GLN M 250 ASN ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 174 GLN O 191 ASN O 192 GLN O 250 ASN P 174 GLN P 250 ASN Q 250 ASN ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 250 ASN S 174 GLN S 191 ASN S 250 ASN ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 174 GLN V 250 ASN W 174 GLN W 250 ASN X 250 ASN Y 174 GLN Y 191 ASN Y 250 ASN Z 174 GLN Z 250 ASN ** 0 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 174 GLN 2 191 ASN 2 250 ASN ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 174 GLN 4 250 ASN 5 250 ASN 6 174 GLN 6 191 ASN 6 192 GLN 6 250 ASN ** 7 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 250 ASN 9 250 ASN a 174 GLN a 191 ASN a 250 ASN ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 174 GLN c 250 ASN d 174 GLN d 250 ASN ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 250 ASN f 174 GLN f 191 ASN f 250 ASN ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 174 GLN h 250 ASN i 250 ASN j 174 GLN j 250 ASN ** j 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 250 ASN l 174 GLN l 191 ASN l 250 ASN ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 174 GLN n 250 ASN o 250 ASN p 174 GLN p 250 ASN q 250 ASN r 174 GLN r 191 ASN r 250 ASN ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 250 ASN v 174 GLN v 250 ASN w 250 ASN x 174 GLN x 191 ASN x 250 ASN Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8401 moved from start: 0.2669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 142560 Z= 0.319 Angle : 0.561 7.774 195000 Z= 0.301 Chirality : 0.048 0.157 23760 Planarity : 0.004 0.033 24900 Dihedral : 5.282 21.408 19284 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 11.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 2.88 % Allowed : 10.46 % Favored : 86.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.06), residues: 18060 helix: -3.40 (0.09), residues: 1440 sheet: -1.29 (0.06), residues: 7800 loop : -1.86 (0.06), residues: 8820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.003 TRP 9 117 PHE 0.019 0.002 PHE d 361 TYR 0.015 0.002 TYR O 288 ARG 0.006 0.001 ARG P 188 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1446 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 463 poor density : 983 time to evaluate : 12.068 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 191 ASN cc_start: 0.8563 (t0) cc_final: 0.8182 (t0) REVERT: A 232 THR cc_start: 0.8964 (OUTLIER) cc_final: 0.8611 (p) REVERT: A 337 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8418 (pttt) REVERT: B 323 MET cc_start: 0.7438 (mmm) cc_final: 0.7023 (tmm) REVERT: B 337 LYS cc_start: 0.8897 (ptmt) cc_final: 0.8515 (pttt) REVERT: C 164 ARG cc_start: 0.8433 (mtm-85) cc_final: 0.8006 (mtt180) REVERT: C 266 ILE cc_start: 0.7222 (OUTLIER) cc_final: 0.6731 (tt) REVERT: C 323 MET cc_start: 0.6274 (OUTLIER) cc_final: 0.5761 (tmm) REVERT: D 104 SER cc_start: 0.8961 (p) cc_final: 0.8653 (t) REVERT: D 297 GLN cc_start: 0.7305 (OUTLIER) cc_final: 0.6841 (mt0) REVERT: D 323 MET cc_start: 0.7204 (mmm) cc_final: 0.6764 (tmm) REVERT: D 355 LYS cc_start: 0.6305 (OUTLIER) cc_final: 0.6089 (mtmt) REVERT: E 323 MET cc_start: 0.6966 (mmm) cc_final: 0.6538 (tmm) REVERT: E 337 LYS cc_start: 0.8769 (ptmt) cc_final: 0.8408 (pttt) REVERT: F 323 MET cc_start: 0.7437 (mmm) cc_final: 0.7015 (tmm) REVERT: F 337 LYS cc_start: 0.8917 (ptmt) cc_final: 0.8537 (pttt) REVERT: G 164 ARG cc_start: 0.8421 (mtm-85) cc_final: 0.7995 (mtt180) REVERT: G 232 THR cc_start: 0.9120 (OUTLIER) cc_final: 0.8707 (p) REVERT: G 266 ILE cc_start: 0.7226 (OUTLIER) cc_final: 0.6722 (tt) REVERT: G 323 MET cc_start: 0.6281 (OUTLIER) cc_final: 0.5756 (tmm) REVERT: G 335 LYS cc_start: 0.8312 (OUTLIER) cc_final: 0.7823 (mtmt) REVERT: H 104 SER cc_start: 0.8961 (p) cc_final: 0.8657 (t) REVERT: H 297 GLN cc_start: 0.7298 (OUTLIER) cc_final: 0.6823 (mt0) REVERT: H 323 MET cc_start: 0.7189 (mmm) cc_final: 0.6786 (tmm) REVERT: I 191 ASN cc_start: 0.8670 (t0) cc_final: 0.8385 (t0) REVERT: I 323 MET cc_start: 0.6965 (mmm) cc_final: 0.6539 (tmm) REVERT: I 337 LYS cc_start: 0.8770 (ptmt) cc_final: 0.8397 (pttt) REVERT: J 191 ASN cc_start: 0.8561 (t0) cc_final: 0.8186 (t0) REVERT: J 232 THR cc_start: 0.8961 (OUTLIER) cc_final: 0.8608 (p) REVERT: J 337 LYS cc_start: 0.8883 (ptmt) cc_final: 0.8409 (pttt) REVERT: K 104 SER cc_start: 0.8957 (p) cc_final: 0.8754 (t) REVERT: K 297 GLN cc_start: 0.7132 (OUTLIER) cc_final: 0.6676 (mt0) REVERT: K 323 MET cc_start: 0.7392 (mmm) cc_final: 0.6960 (tmm) REVERT: L 323 MET cc_start: 0.7037 (mmm) cc_final: 0.6627 (tmm) REVERT: L 337 LYS cc_start: 0.8771 (ptmt) cc_final: 0.8428 (pttt) REVERT: M 191 ASN cc_start: 0.8573 (t0) cc_final: 0.7831 (t0) REVERT: M 299 PHE cc_start: 0.7424 (m-80) cc_final: 0.7085 (m-80) REVERT: M 337 LYS cc_start: 0.8895 (ptmt) cc_final: 0.8658 (ptmt) REVERT: N 288 TYR cc_start: 0.8293 (m-80) cc_final: 0.8061 (m-80) REVERT: N 323 MET cc_start: 0.7409 (mmm) cc_final: 0.7028 (tmm) REVERT: N 337 LYS cc_start: 0.8914 (ptmt) cc_final: 0.8546 (pttt) REVERT: O 232 THR cc_start: 0.9131 (OUTLIER) cc_final: 0.8732 (p) REVERT: O 266 ILE cc_start: 0.7223 (OUTLIER) cc_final: 0.6735 (tt) REVERT: O 323 MET cc_start: 0.6325 (OUTLIER) cc_final: 0.5811 (tmm) REVERT: O 337 LYS cc_start: 0.8938 (ptmt) cc_final: 0.8735 (ptmt) REVERT: P 323 MET cc_start: 0.6983 (mmm) cc_final: 0.6574 (tmm) REVERT: P 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8432 (pttt) REVERT: Q 191 ASN cc_start: 0.8569 (t0) cc_final: 0.7823 (t0) REVERT: Q 299 PHE cc_start: 0.7430 (m-80) cc_final: 0.7088 (m-80) REVERT: Q 337 LYS cc_start: 0.8896 (ptmt) cc_final: 0.8637 (ptmt) REVERT: R 323 MET cc_start: 0.7419 (mmm) cc_final: 0.7024 (tmm) REVERT: R 337 LYS cc_start: 0.8905 (ptmt) cc_final: 0.8525 (pttt) REVERT: S 266 ILE cc_start: 0.7244 (OUTLIER) cc_final: 0.6753 (tt) REVERT: S 323 MET cc_start: 0.6356 (OUTLIER) cc_final: 0.5831 (tmm) REVERT: T 104 SER cc_start: 0.8963 (p) cc_final: 0.8672 (t) REVERT: T 297 GLN cc_start: 0.7304 (OUTLIER) cc_final: 0.6828 (mt0) REVERT: T 323 MET cc_start: 0.7216 (mmm) cc_final: 0.6811 (tmm) REVERT: T 355 LYS cc_start: 0.6411 (OUTLIER) cc_final: 0.6193 (mtmt) REVERT: U 104 SER cc_start: 0.8960 (p) cc_final: 0.8676 (t) REVERT: U 297 GLN cc_start: 0.7306 (OUTLIER) cc_final: 0.6839 (mt0) REVERT: U 323 MET cc_start: 0.7182 (mmm) cc_final: 0.6780 (tmm) REVERT: V 191 ASN cc_start: 0.8667 (t0) cc_final: 0.8376 (t0) REVERT: V 323 MET cc_start: 0.6976 (mmm) cc_final: 0.6548 (tmm) REVERT: V 337 LYS cc_start: 0.8766 (ptmt) cc_final: 0.8405 (pttt) REVERT: W 191 ASN cc_start: 0.8562 (t0) cc_final: 0.8190 (t0) REVERT: W 337 LYS cc_start: 0.8882 (ptmt) cc_final: 0.8420 (pttt) REVERT: X 258 ARG cc_start: 0.8573 (ptm160) cc_final: 0.8194 (ptm160) REVERT: X 323 MET cc_start: 0.7429 (mmm) cc_final: 0.7004 (tmm) REVERT: X 337 LYS cc_start: 0.8902 (ptmt) cc_final: 0.8523 (pttt) REVERT: Y 266 ILE cc_start: 0.7231 (OUTLIER) cc_final: 0.6727 (tt) REVERT: Y 323 MET cc_start: 0.6313 (OUTLIER) cc_final: 0.5795 (tmm) REVERT: Y 337 LYS cc_start: 0.8917 (ptmt) cc_final: 0.8713 (ptmt) REVERT: Z 337 LYS cc_start: 0.8784 (ptmt) cc_final: 0.8421 (pttt) REVERT: 0 191 ASN cc_start: 0.8561 (t0) cc_final: 0.8216 (t0) REVERT: 0 232 THR cc_start: 0.8954 (OUTLIER) cc_final: 0.8605 (p) REVERT: 0 337 LYS cc_start: 0.8891 (ptmt) cc_final: 0.8440 (pttt) REVERT: 1 323 MET cc_start: 0.7453 (mmm) cc_final: 0.7078 (tmm) REVERT: 1 337 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8537 (pttt) REVERT: 2 164 ARG cc_start: 0.8416 (mtm-85) cc_final: 0.7993 (mtt180) REVERT: 2 323 MET cc_start: 0.6245 (OUTLIER) cc_final: 0.5748 (tmm) REVERT: 2 335 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.7818 (mtmt) REVERT: 2 337 LYS cc_start: 0.8914 (ptmt) cc_final: 0.8710 (ptmt) REVERT: 3 104 SER cc_start: 0.8954 (p) cc_final: 0.8657 (t) REVERT: 3 297 GLN cc_start: 0.7185 (OUTLIER) cc_final: 0.6709 (mt0) REVERT: 3 323 MET cc_start: 0.7108 (mmm) cc_final: 0.6816 (tmm) REVERT: 4 191 ASN cc_start: 0.8592 (t0) cc_final: 0.8227 (t0) REVERT: 4 299 PHE cc_start: 0.7442 (m-80) cc_final: 0.7224 (m-80) REVERT: 4 337 LYS cc_start: 0.8889 (ptmt) cc_final: 0.8646 (ptmt) REVERT: 5 258 ARG cc_start: 0.8608 (ptm160) cc_final: 0.8219 (ptm160) REVERT: 5 323 MET cc_start: 0.7424 (mmm) cc_final: 0.7026 (tmm) REVERT: 5 337 LYS cc_start: 0.8907 (ptmt) cc_final: 0.8527 (pttt) REVERT: 6 164 ARG cc_start: 0.8434 (mtm-85) cc_final: 0.8017 (mtt180) REVERT: 6 232 THR cc_start: 0.9102 (OUTLIER) cc_final: 0.8701 (p) REVERT: 6 266 ILE cc_start: 0.7236 (OUTLIER) cc_final: 0.6764 (tt) REVERT: 6 323 MET cc_start: 0.6329 (OUTLIER) cc_final: 0.5799 (tmm) REVERT: 6 335 LYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7785 (mtmt) REVERT: 6 337 LYS cc_start: 0.8910 (ptmt) cc_final: 0.8697 (ptmt) REVERT: 7 104 SER cc_start: 0.8956 (p) cc_final: 0.8742 (t) REVERT: 7 297 GLN cc_start: 0.7205 (OUTLIER) cc_final: 0.6715 (mt0) REVERT: 7 323 MET cc_start: 0.7388 (mmm) cc_final: 0.6958 (tmm) REVERT: 8 337 LYS cc_start: 0.8767 (ptmt) cc_final: 0.8427 (pttt) REVERT: 9 323 MET cc_start: 0.7413 (mmm) cc_final: 0.7028 (tmm) REVERT: 9 337 LYS cc_start: 0.8908 (ptmt) cc_final: 0.8526 (pttt) REVERT: a 232 THR cc_start: 0.9141 (OUTLIER) cc_final: 0.8738 (p) REVERT: a 266 ILE cc_start: 0.7241 (OUTLIER) cc_final: 0.6764 (tt) REVERT: a 323 MET cc_start: 0.6349 (OUTLIER) cc_final: 0.5832 (tmm) REVERT: a 337 LYS cc_start: 0.8941 (ptmt) cc_final: 0.8739 (ptmt) REVERT: b 104 SER cc_start: 0.8961 (p) cc_final: 0.8755 (t) REVERT: b 297 GLN cc_start: 0.7294 (OUTLIER) cc_final: 0.6796 (mt0) REVERT: b 323 MET cc_start: 0.7173 (mmm) cc_final: 0.6876 (tmm) REVERT: b 355 LYS cc_start: 0.6465 (OUTLIER) cc_final: 0.6249 (mtmt) REVERT: c 323 MET cc_start: 0.6981 (mmm) cc_final: 0.6559 (tmm) REVERT: c 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8435 (pttt) REVERT: d 191 ASN cc_start: 0.8567 (t0) cc_final: 0.7819 (t0) REVERT: d 299 PHE cc_start: 0.7420 (m-80) cc_final: 0.7122 (m-80) REVERT: d 337 LYS cc_start: 0.8897 (ptmt) cc_final: 0.8657 (ptmt) REVERT: e 258 ARG cc_start: 0.8606 (ptm160) cc_final: 0.8196 (ptm160) REVERT: e 323 MET cc_start: 0.7468 (mmm) cc_final: 0.7169 (tmm) REVERT: e 337 LYS cc_start: 0.8906 (ptmt) cc_final: 0.8525 (pttt) REVERT: f 164 ARG cc_start: 0.8429 (mtm-85) cc_final: 0.8008 (mtt180) REVERT: f 232 THR cc_start: 0.9120 (OUTLIER) cc_final: 0.8713 (p) REVERT: f 323 MET cc_start: 0.6300 (OUTLIER) cc_final: 0.5775 (tmm) REVERT: f 335 LYS cc_start: 0.8285 (OUTLIER) cc_final: 0.7805 (mtmt) REVERT: f 337 LYS cc_start: 0.8912 (ptmt) cc_final: 0.8704 (ptmt) REVERT: f 349 VAL cc_start: 0.7920 (p) cc_final: 0.7670 (m) REVERT: g 104 SER cc_start: 0.8969 (p) cc_final: 0.8658 (t) REVERT: g 297 GLN cc_start: 0.7089 (OUTLIER) cc_final: 0.6615 (mt0) REVERT: g 323 MET cc_start: 0.7294 (mmm) cc_final: 0.6954 (tmm) REVERT: h 337 LYS cc_start: 0.8763 (ptmt) cc_final: 0.8423 (pttt) REVERT: i 191 ASN cc_start: 0.8588 (t0) cc_final: 0.8224 (t0) REVERT: i 337 LYS cc_start: 0.8879 (ptmt) cc_final: 0.8440 (pttt) REVERT: j 191 ASN cc_start: 0.8564 (t0) cc_final: 0.8223 (t0) REVERT: j 337 LYS cc_start: 0.8893 (ptmt) cc_final: 0.8441 (pttt) REVERT: k 323 MET cc_start: 0.7441 (mmm) cc_final: 0.7086 (tmm) REVERT: k 337 LYS cc_start: 0.8904 (ptmt) cc_final: 0.8523 (pttt) REVERT: l 164 ARG cc_start: 0.8421 (mtm-85) cc_final: 0.8002 (mtt180) REVERT: l 323 MET cc_start: 0.6255 (OUTLIER) cc_final: 0.5750 (tmm) REVERT: l 335 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.7774 (mtmt) REVERT: l 337 LYS cc_start: 0.8949 (ptmt) cc_final: 0.8736 (ptmt) REVERT: m 104 SER cc_start: 0.8948 (p) cc_final: 0.8744 (t) REVERT: m 297 GLN cc_start: 0.7166 (OUTLIER) cc_final: 0.6719 (mt0) REVERT: m 323 MET cc_start: 0.7140 (mmm) cc_final: 0.6816 (tmm) REVERT: m 355 LYS cc_start: 0.6455 (OUTLIER) cc_final: 0.6251 (mtmt) REVERT: n 323 MET cc_start: 0.6980 (mmm) cc_final: 0.6556 (tmm) REVERT: o 191 ASN cc_start: 0.8656 (t0) cc_final: 0.8354 (t0) REVERT: o 337 LYS cc_start: 0.8766 (ptmt) cc_final: 0.8427 (pttt) REVERT: p 191 ASN cc_start: 0.8583 (t0) cc_final: 0.8218 (t0) REVERT: p 337 LYS cc_start: 0.8882 (ptmt) cc_final: 0.8431 (pttt) REVERT: q 258 ARG cc_start: 0.8608 (ptm160) cc_final: 0.8201 (ptm160) REVERT: q 323 MET cc_start: 0.7431 (mmm) cc_final: 0.7022 (tmm) REVERT: q 337 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8524 (pttt) REVERT: r 232 THR cc_start: 0.9113 (OUTLIER) cc_final: 0.8707 (p) REVERT: r 323 MET cc_start: 0.6298 (OUTLIER) cc_final: 0.5774 (tmm) REVERT: r 335 LYS cc_start: 0.8285 (OUTLIER) cc_final: 0.7836 (mtmt) REVERT: r 337 LYS cc_start: 0.8937 (ptmt) cc_final: 0.8736 (ptmt) REVERT: s 104 SER cc_start: 0.8968 (p) cc_final: 0.8681 (t) REVERT: s 297 GLN cc_start: 0.7177 (OUTLIER) cc_final: 0.6688 (mt0) REVERT: s 323 MET cc_start: 0.7321 (mmm) cc_final: 0.6975 (tmm) REVERT: t 104 SER cc_start: 0.8957 (p) cc_final: 0.8661 (t) REVERT: t 323 MET cc_start: 0.7123 (mmm) cc_final: 0.6810 (tmm) REVERT: v 191 ASN cc_start: 0.8564 (t0) cc_final: 0.8201 (t0) REVERT: v 337 LYS cc_start: 0.8888 (ptmt) cc_final: 0.8439 (pttt) REVERT: w 323 MET cc_start: 0.7418 (mmm) cc_final: 0.7026 (tmm) REVERT: w 337 LYS cc_start: 0.8900 (ptmt) cc_final: 0.8517 (pttt) REVERT: x 164 ARG cc_start: 0.8422 (mtm-85) cc_final: 0.8000 (mtt180) REVERT: x 323 MET cc_start: 0.6242 (OUTLIER) cc_final: 0.5740 (tmm) REVERT: x 335 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7824 (mtmt) REVERT: x 337 LYS cc_start: 0.8918 (ptmt) cc_final: 0.8708 (ptmt) outliers start: 463 outliers final: 227 residues processed: 1367 average time/residue: 1.2892 time to fit residues: 3071.9002 Evaluate side-chains 1145 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 868 time to evaluate : 10.757 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 225 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 225 GLU Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 225 GLU Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain D residue 327 VAL Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain G residue 335 LYS Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 225 GLU Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 286 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 225 GLU Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 225 GLU Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain K residue 327 VAL Chi-restraints excluded: chain L residue 126 VAL Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 225 GLU Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 316 GLU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 225 GLU Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 135 ASN Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 286 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 225 GLU Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 225 GLU Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 266 ILE Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 225 GLU Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain T residue 327 VAL Chi-restraints excluded: chain T residue 355 LYS Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 225 GLU Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 126 VAL Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 225 GLU Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 225 GLU Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 289 LEU Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 135 ASN Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Z residue 66 ILE Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 225 GLU Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 225 GLU Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 135 ASN Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 225 GLU Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 3 residue 327 VAL Chi-restraints excluded: chain 4 residue 225 GLU Chi-restraints excluded: chain 4 residue 316 GLU Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 225 GLU Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 135 ASN Chi-restraints excluded: chain 6 residue 232 THR Chi-restraints excluded: chain 6 residue 266 ILE Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 225 GLU Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 7 residue 327 VAL Chi-restraints excluded: chain 8 residue 126 VAL Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 225 GLU Chi-restraints excluded: chain 9 residue 278 THR Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 ASN Chi-restraints excluded: chain a residue 232 THR Chi-restraints excluded: chain a residue 266 ILE Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 225 GLU Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain b residue 327 VAL Chi-restraints excluded: chain b residue 355 LYS Chi-restraints excluded: chain c residue 66 ILE Chi-restraints excluded: chain c residue 126 VAL Chi-restraints excluded: chain c residue 286 THR Chi-restraints excluded: chain c residue 355 LYS Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 225 GLU Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 225 GLU Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 135 ASN Chi-restraints excluded: chain f residue 225 GLU Chi-restraints excluded: chain f residue 232 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 225 GLU Chi-restraints excluded: chain g residue 264 ASN Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain g residue 327 VAL Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 355 LYS Chi-restraints excluded: chain i residue 225 GLU Chi-restraints excluded: chain i residue 316 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 225 GLU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 225 GLU Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain l residue 135 ASN Chi-restraints excluded: chain l residue 225 GLU Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain l residue 335 LYS Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 225 GLU Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain m residue 327 VAL Chi-restraints excluded: chain m residue 355 LYS Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain n residue 286 THR Chi-restraints excluded: chain n residue 355 LYS Chi-restraints excluded: chain o residue 126 VAL Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain p residue 225 GLU Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 225 GLU Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 225 GLU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 225 GLU Chi-restraints excluded: chain s residue 264 ASN Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain s residue 327 VAL Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 225 GLU Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 327 VAL Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 126 VAL Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 225 GLU Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 135 ASN Chi-restraints excluded: chain x residue 225 GLU Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1617 optimal weight: 7.9990 chunk 1231 optimal weight: 6.9990 chunk 849 optimal weight: 7.9990 chunk 181 optimal weight: 6.9990 chunk 781 optimal weight: 7.9990 chunk 1099 optimal weight: 20.0000 chunk 1643 optimal weight: 6.9990 chunk 1739 optimal weight: 20.0000 chunk 858 optimal weight: 7.9990 chunk 1557 optimal weight: 10.0000 chunk 468 optimal weight: 0.5980 overall best weight: 5.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 250 ASN B 174 GLN ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 250 ASN ** B 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 250 ASN ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 174 GLN ** F 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 250 ASN ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 ASN ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 174 GLN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 250 ASN Q 174 GLN ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 250 ASN ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 174 GLN R 250 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 250 ASN ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 250 ASN X 174 GLN X 250 ASN ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 174 GLN ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 174 GLN ** 1 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 250 ASN 5 174 GLN 5 250 ASN ** 5 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 250 ASN 9 174 GLN 9 250 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 250 ASN ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 250 ASN ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 174 GLN e 250 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 174 GLN i 250 ASN j 250 ASN k 174 GLN k 250 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 250 ASN ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 250 ASN q 174 GLN q 250 ASN ** q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 250 ASN ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 250 ASN w 174 GLN w 250 ASN ** w 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.060 142560 Z= 0.513 Angle : 0.639 5.838 195000 Z= 0.342 Chirality : 0.051 0.179 23760 Planarity : 0.005 0.040 24900 Dihedral : 5.567 23.755 19284 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.00 % Favored : 93.00 % Rotamer: Outliers : 3.77 % Allowed : 10.80 % Favored : 85.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.06), residues: 18060 helix: -2.79 (0.11), residues: 1380 sheet: -1.22 (0.06), residues: 7260 loop : -1.91 (0.06), residues: 9420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.004 TRP k 117 PHE 0.032 0.002 PHE l 177 TYR 0.016 0.002 TYR l 144 ARG 0.005 0.001 ARG b 258 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1470 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 606 poor density : 864 time to evaluate : 12.061 Fit side-chains REVERT: A 191 ASN cc_start: 0.8581 (t0) cc_final: 0.7908 (t0) REVERT: A 232 THR cc_start: 0.9050 (OUTLIER) cc_final: 0.8682 (p) REVERT: A 266 ILE cc_start: 0.7133 (OUTLIER) cc_final: 0.6916 (pt) REVERT: A 337 LYS cc_start: 0.8871 (ptmt) cc_final: 0.8408 (pttt) REVERT: B 155 ASN cc_start: 0.8457 (p0) cc_final: 0.7853 (p0) REVERT: B 232 THR cc_start: 0.8979 (OUTLIER) cc_final: 0.8761 (p) REVERT: B 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6930 (tt) REVERT: B 323 MET cc_start: 0.7453 (mmm) cc_final: 0.7119 (tmm) REVERT: C 232 THR cc_start: 0.9179 (OUTLIER) cc_final: 0.8754 (p) REVERT: C 266 ILE cc_start: 0.7148 (OUTLIER) cc_final: 0.6692 (tt) REVERT: C 323 MET cc_start: 0.6385 (OUTLIER) cc_final: 0.5811 (tmm) REVERT: C 335 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.7787 (mtmt) REVERT: D 297 GLN cc_start: 0.7397 (OUTLIER) cc_final: 0.6928 (mt0) REVERT: D 323 MET cc_start: 0.7161 (mmm) cc_final: 0.6818 (tmm) REVERT: D 355 LYS cc_start: 0.6277 (OUTLIER) cc_final: 0.6042 (mtmt) REVERT: E 232 THR cc_start: 0.9034 (OUTLIER) cc_final: 0.8641 (p) REVERT: E 266 ILE cc_start: 0.7203 (OUTLIER) cc_final: 0.6714 (tt) REVERT: E 323 MET cc_start: 0.7067 (mmm) cc_final: 0.6399 (tmm) REVERT: E 337 LYS cc_start: 0.8780 (ptmt) cc_final: 0.8416 (pttt) REVERT: F 155 ASN cc_start: 0.8445 (p0) cc_final: 0.7838 (p0) REVERT: F 232 THR cc_start: 0.8971 (OUTLIER) cc_final: 0.8763 (p) REVERT: F 266 ILE cc_start: 0.7177 (OUTLIER) cc_final: 0.6922 (tt) REVERT: F 323 MET cc_start: 0.7437 (mmm) cc_final: 0.7096 (tmm) REVERT: G 232 THR cc_start: 0.9168 (OUTLIER) cc_final: 0.8736 (p) REVERT: G 266 ILE cc_start: 0.7146 (OUTLIER) cc_final: 0.6688 (tt) REVERT: G 323 MET cc_start: 0.6380 (OUTLIER) cc_final: 0.5813 (tmm) REVERT: G 335 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7843 (mtmt) REVERT: H 297 GLN cc_start: 0.7405 (OUTLIER) cc_final: 0.6966 (mt0) REVERT: H 323 MET cc_start: 0.7217 (mmm) cc_final: 0.6833 (tmm) REVERT: I 232 THR cc_start: 0.9035 (OUTLIER) cc_final: 0.8642 (p) REVERT: I 266 ILE cc_start: 0.7212 (OUTLIER) cc_final: 0.6723 (tt) REVERT: I 323 MET cc_start: 0.7069 (mmm) cc_final: 0.6394 (tmm) REVERT: I 337 LYS cc_start: 0.8781 (ptmt) cc_final: 0.8411 (pttt) REVERT: J 191 ASN cc_start: 0.8583 (t0) cc_final: 0.7912 (t0) REVERT: J 232 THR cc_start: 0.9050 (OUTLIER) cc_final: 0.8681 (p) REVERT: J 266 ILE cc_start: 0.7183 (OUTLIER) cc_final: 0.6966 (pt) REVERT: J 337 LYS cc_start: 0.8867 (ptmt) cc_final: 0.8397 (pttt) REVERT: K 232 THR cc_start: 0.9136 (OUTLIER) cc_final: 0.8782 (p) REVERT: K 266 ILE cc_start: 0.6980 (OUTLIER) cc_final: 0.6505 (tt) REVERT: K 297 GLN cc_start: 0.7290 (OUTLIER) cc_final: 0.6792 (mt0) REVERT: K 323 MET cc_start: 0.7242 (mmm) cc_final: 0.6834 (tmm) REVERT: L 232 THR cc_start: 0.9042 (OUTLIER) cc_final: 0.8663 (p) REVERT: L 266 ILE cc_start: 0.7286 (OUTLIER) cc_final: 0.6805 (tt) REVERT: L 323 MET cc_start: 0.7032 (mmm) cc_final: 0.6362 (tmm) REVERT: M 191 ASN cc_start: 0.8601 (t0) cc_final: 0.7939 (t0) REVERT: M 232 THR cc_start: 0.9065 (OUTLIER) cc_final: 0.8691 (p) REVERT: M 266 ILE cc_start: 0.7143 (OUTLIER) cc_final: 0.6935 (pt) REVERT: M 299 PHE cc_start: 0.7390 (m-80) cc_final: 0.7113 (m-80) REVERT: M 323 MET cc_start: 0.6689 (OUTLIER) cc_final: 0.6450 (tmm) REVERT: M 337 LYS cc_start: 0.8910 (ptmt) cc_final: 0.8446 (pttt) REVERT: N 232 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8762 (p) REVERT: N 266 ILE cc_start: 0.7113 (OUTLIER) cc_final: 0.6854 (tt) REVERT: N 288 TYR cc_start: 0.8344 (m-80) cc_final: 0.8126 (m-80) REVERT: N 323 MET cc_start: 0.7426 (mmm) cc_final: 0.7112 (tmm) REVERT: O 232 THR cc_start: 0.9182 (OUTLIER) cc_final: 0.8738 (p) REVERT: O 266 ILE cc_start: 0.7156 (OUTLIER) cc_final: 0.6709 (tt) REVERT: O 323 MET cc_start: 0.6294 (OUTLIER) cc_final: 0.5700 (tmm) REVERT: O 335 LYS cc_start: 0.8352 (OUTLIER) cc_final: 0.7759 (mtmt) REVERT: O 337 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8679 (ptmt) REVERT: P 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8657 (p) REVERT: P 266 ILE cc_start: 0.7239 (OUTLIER) cc_final: 0.6757 (tt) REVERT: P 323 MET cc_start: 0.7094 (mmm) cc_final: 0.6419 (tmm) REVERT: P 337 LYS cc_start: 0.8791 (ptmt) cc_final: 0.8444 (pttt) REVERT: Q 191 ASN cc_start: 0.8601 (t0) cc_final: 0.7937 (t0) REVERT: Q 232 THR cc_start: 0.9069 (OUTLIER) cc_final: 0.8693 (p) REVERT: Q 266 ILE cc_start: 0.7164 (OUTLIER) cc_final: 0.6964 (pt) REVERT: Q 299 PHE cc_start: 0.7389 (m-80) cc_final: 0.7112 (m-80) REVERT: Q 323 MET cc_start: 0.6686 (OUTLIER) cc_final: 0.6367 (tmm) REVERT: Q 337 LYS cc_start: 0.8892 (ptmt) cc_final: 0.8435 (pttt) REVERT: R 232 THR cc_start: 0.8978 (OUTLIER) cc_final: 0.8763 (p) REVERT: R 266 ILE cc_start: 0.7126 (OUTLIER) cc_final: 0.6864 (tt) REVERT: R 323 MET cc_start: 0.7440 (mmm) cc_final: 0.7110 (tmm) REVERT: S 232 THR cc_start: 0.9181 (OUTLIER) cc_final: 0.8758 (p) REVERT: S 266 ILE cc_start: 0.7167 (OUTLIER) cc_final: 0.6711 (tt) REVERT: S 323 MET cc_start: 0.6324 (OUTLIER) cc_final: 0.5725 (tmm) REVERT: S 335 LYS cc_start: 0.8346 (OUTLIER) cc_final: 0.7778 (mtmt) REVERT: T 232 THR cc_start: 0.9122 (OUTLIER) cc_final: 0.8772 (p) REVERT: T 266 ILE cc_start: 0.6972 (OUTLIER) cc_final: 0.6494 (tt) REVERT: T 297 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.6979 (mt0) REVERT: T 323 MET cc_start: 0.7165 (mmm) cc_final: 0.6865 (tmm) REVERT: T 355 LYS cc_start: 0.6423 (OUTLIER) cc_final: 0.6177 (mtmt) REVERT: U 297 GLN cc_start: 0.7409 (OUTLIER) cc_final: 0.6966 (mt0) REVERT: U 323 MET cc_start: 0.7212 (mmm) cc_final: 0.6832 (tmm) REVERT: V 232 THR cc_start: 0.9035 (OUTLIER) cc_final: 0.8641 (p) REVERT: V 266 ILE cc_start: 0.7204 (OUTLIER) cc_final: 0.6713 (tt) REVERT: V 323 MET cc_start: 0.7074 (mmm) cc_final: 0.6382 (tmm) REVERT: V 337 LYS cc_start: 0.8776 (ptmt) cc_final: 0.8431 (pttt) REVERT: W 191 ASN cc_start: 0.8579 (t0) cc_final: 0.7909 (t0) REVERT: W 232 THR cc_start: 0.9065 (OUTLIER) cc_final: 0.8687 (p) REVERT: W 266 ILE cc_start: 0.7156 (OUTLIER) cc_final: 0.6935 (pt) REVERT: W 337 LYS cc_start: 0.8876 (ptmt) cc_final: 0.8406 (pttt) REVERT: X 155 ASN cc_start: 0.8451 (p0) cc_final: 0.7853 (p0) REVERT: X 232 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8757 (p) REVERT: X 266 ILE cc_start: 0.7164 (OUTLIER) cc_final: 0.6910 (tt) REVERT: X 323 MET cc_start: 0.7324 (mmm) cc_final: 0.7064 (tmm) REVERT: Y 232 THR cc_start: 0.9164 (OUTLIER) cc_final: 0.8739 (p) REVERT: Y 266 ILE cc_start: 0.7210 (OUTLIER) cc_final: 0.6769 (tt) REVERT: Y 323 MET cc_start: 0.6309 (OUTLIER) cc_final: 0.5723 (tmm) REVERT: Y 335 LYS cc_start: 0.8360 (OUTLIER) cc_final: 0.7813 (mtmt) REVERT: Y 337 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8658 (ptmt) REVERT: Z 232 THR cc_start: 0.9058 (OUTLIER) cc_final: 0.8671 (p) REVERT: Z 266 ILE cc_start: 0.7247 (OUTLIER) cc_final: 0.6765 (tt) REVERT: Z 337 LYS cc_start: 0.8779 (ptmt) cc_final: 0.8417 (pttt) REVERT: 0 191 ASN cc_start: 0.8574 (t0) cc_final: 0.7903 (t0) REVERT: 0 232 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8681 (p) REVERT: 0 266 ILE cc_start: 0.7214 (OUTLIER) cc_final: 0.6993 (pt) REVERT: 0 337 LYS cc_start: 0.8876 (ptmt) cc_final: 0.8403 (pttt) REVERT: 1 155 ASN cc_start: 0.8430 (p0) cc_final: 0.7814 (p0) REVERT: 1 232 THR cc_start: 0.8974 (OUTLIER) cc_final: 0.8768 (p) REVERT: 1 266 ILE cc_start: 0.7168 (OUTLIER) cc_final: 0.6911 (tt) REVERT: 1 323 MET cc_start: 0.7419 (mmm) cc_final: 0.7101 (tmm) REVERT: 2 266 ILE cc_start: 0.7124 (OUTLIER) cc_final: 0.6675 (tt) REVERT: 2 323 MET cc_start: 0.6389 (OUTLIER) cc_final: 0.5814 (tmm) REVERT: 2 335 LYS cc_start: 0.8323 (OUTLIER) cc_final: 0.7846 (mtmt) REVERT: 2 337 LYS cc_start: 0.8915 (ptmt) cc_final: 0.8673 (ptmt) REVERT: 3 232 THR cc_start: 0.9120 (OUTLIER) cc_final: 0.8770 (p) REVERT: 3 266 ILE cc_start: 0.6919 (OUTLIER) cc_final: 0.6497 (tt) REVERT: 3 297 GLN cc_start: 0.7343 (OUTLIER) cc_final: 0.6900 (mt0) REVERT: 3 323 MET cc_start: 0.7159 (mmm) cc_final: 0.6892 (tmm) REVERT: 4 191 ASN cc_start: 0.8599 (t0) cc_final: 0.7945 (t0) REVERT: 4 232 THR cc_start: 0.9055 (OUTLIER) cc_final: 0.8689 (p) REVERT: 4 266 ILE cc_start: 0.7143 (OUTLIER) cc_final: 0.6929 (pt) REVERT: 4 337 LYS cc_start: 0.8885 (ptmt) cc_final: 0.8430 (pttt) REVERT: 5 155 ASN cc_start: 0.8446 (p0) cc_final: 0.7831 (p0) REVERT: 5 232 THR cc_start: 0.8965 (OUTLIER) cc_final: 0.8763 (p) REVERT: 5 266 ILE cc_start: 0.7138 (OUTLIER) cc_final: 0.6876 (tt) REVERT: 5 323 MET cc_start: 0.7389 (mmm) cc_final: 0.7158 (tmm) REVERT: 6 232 THR cc_start: 0.9151 (OUTLIER) cc_final: 0.8727 (p) REVERT: 6 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6729 (tt) REVERT: 6 323 MET cc_start: 0.6313 (OUTLIER) cc_final: 0.5711 (tmm) REVERT: 6 335 LYS cc_start: 0.8378 (OUTLIER) cc_final: 0.7841 (mtmt) REVERT: 6 337 LYS cc_start: 0.8907 (ptmt) cc_final: 0.8673 (ptmt) REVERT: 7 297 GLN cc_start: 0.7233 (OUTLIER) cc_final: 0.6765 (mt0) REVERT: 7 323 MET cc_start: 0.7217 (mmm) cc_final: 0.6769 (tmm) REVERT: 8 232 THR cc_start: 0.9054 (OUTLIER) cc_final: 0.8661 (p) REVERT: 8 266 ILE cc_start: 0.7253 (OUTLIER) cc_final: 0.6803 (tt) REVERT: 9 232 THR cc_start: 0.8980 (OUTLIER) cc_final: 0.8765 (p) REVERT: 9 266 ILE cc_start: 0.7119 (OUTLIER) cc_final: 0.6858 (tt) REVERT: 9 323 MET cc_start: 0.7422 (mmm) cc_final: 0.7121 (tmm) REVERT: a 232 THR cc_start: 0.9196 (OUTLIER) cc_final: 0.8750 (p) REVERT: a 266 ILE cc_start: 0.7165 (OUTLIER) cc_final: 0.6717 (tt) REVERT: a 323 MET cc_start: 0.6324 (OUTLIER) cc_final: 0.5727 (tmm) REVERT: a 335 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7751 (mtmt) REVERT: a 337 LYS cc_start: 0.8889 (ptmt) cc_final: 0.8656 (ptmt) REVERT: b 232 THR cc_start: 0.9129 (OUTLIER) cc_final: 0.8778 (p) REVERT: b 266 ILE cc_start: 0.6976 (OUTLIER) cc_final: 0.6501 (tt) REVERT: b 297 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.6928 (mt0) REVERT: b 323 MET cc_start: 0.7134 (mmm) cc_final: 0.6839 (tmm) REVERT: b 355 LYS cc_start: 0.6433 (OUTLIER) cc_final: 0.6199 (mtmt) REVERT: c 232 THR cc_start: 0.9040 (OUTLIER) cc_final: 0.8660 (p) REVERT: c 266 ILE cc_start: 0.7260 (OUTLIER) cc_final: 0.6780 (tt) REVERT: c 323 MET cc_start: 0.7022 (mmm) cc_final: 0.6358 (tmm) REVERT: c 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8441 (pttt) REVERT: d 191 ASN cc_start: 0.8598 (t0) cc_final: 0.7930 (t0) REVERT: d 232 THR cc_start: 0.9067 (OUTLIER) cc_final: 0.8691 (p) REVERT: d 266 ILE cc_start: 0.7158 (OUTLIER) cc_final: 0.6943 (pt) REVERT: d 299 PHE cc_start: 0.7387 (m-80) cc_final: 0.7110 (m-80) REVERT: d 323 MET cc_start: 0.6681 (OUTLIER) cc_final: 0.6370 (tmm) REVERT: d 337 LYS cc_start: 0.8896 (ptmt) cc_final: 0.8436 (pttt) REVERT: e 155 ASN cc_start: 0.8430 (p0) cc_final: 0.7814 (p0) REVERT: e 232 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8764 (p) REVERT: e 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6880 (tt) REVERT: e 323 MET cc_start: 0.7599 (mmm) cc_final: 0.7321 (tmm) REVERT: f 232 THR cc_start: 0.9167 (OUTLIER) cc_final: 0.8706 (p) REVERT: f 266 ILE cc_start: 0.7146 (OUTLIER) cc_final: 0.6690 (tt) REVERT: f 323 MET cc_start: 0.6388 (OUTLIER) cc_final: 0.5783 (tmm) REVERT: f 335 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.7823 (mtmt) REVERT: f 337 LYS cc_start: 0.8915 (ptmt) cc_final: 0.8682 (ptmt) REVERT: g 297 GLN cc_start: 0.7282 (OUTLIER) cc_final: 0.6780 (mt0) REVERT: g 323 MET cc_start: 0.7208 (mmm) cc_final: 0.6978 (tmm) REVERT: h 232 THR cc_start: 0.9054 (OUTLIER) cc_final: 0.8666 (p) REVERT: h 266 ILE cc_start: 0.7243 (OUTLIER) cc_final: 0.6795 (tt) REVERT: i 191 ASN cc_start: 0.8593 (t0) cc_final: 0.7938 (t0) REVERT: i 232 THR cc_start: 0.9053 (OUTLIER) cc_final: 0.8683 (p) REVERT: i 266 ILE cc_start: 0.7180 (OUTLIER) cc_final: 0.6963 (pt) REVERT: i 337 LYS cc_start: 0.8880 (ptmt) cc_final: 0.8421 (pttt) REVERT: j 191 ASN cc_start: 0.8574 (t0) cc_final: 0.7905 (t0) REVERT: j 232 THR cc_start: 0.9064 (OUTLIER) cc_final: 0.8690 (p) REVERT: j 266 ILE cc_start: 0.7214 (OUTLIER) cc_final: 0.6991 (pt) REVERT: j 337 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8404 (pttt) REVERT: k 155 ASN cc_start: 0.8423 (p0) cc_final: 0.7808 (p0) REVERT: k 232 THR cc_start: 0.8981 (OUTLIER) cc_final: 0.8778 (p) REVERT: k 266 ILE cc_start: 0.7160 (OUTLIER) cc_final: 0.6904 (tt) REVERT: k 323 MET cc_start: 0.7413 (mmm) cc_final: 0.7107 (tmm) REVERT: l 266 ILE cc_start: 0.7128 (OUTLIER) cc_final: 0.6680 (tt) REVERT: l 323 MET cc_start: 0.6415 (OUTLIER) cc_final: 0.5813 (tmm) REVERT: l 335 LYS cc_start: 0.8366 (OUTLIER) cc_final: 0.7809 (mtmt) REVERT: l 337 LYS cc_start: 0.8915 (ptmt) cc_final: 0.8679 (ptmt) REVERT: m 232 THR cc_start: 0.9119 (OUTLIER) cc_final: 0.8777 (p) REVERT: m 266 ILE cc_start: 0.6953 (OUTLIER) cc_final: 0.6525 (tt) REVERT: m 297 GLN cc_start: 0.7329 (OUTLIER) cc_final: 0.6888 (mt0) REVERT: m 323 MET cc_start: 0.7158 (mmm) cc_final: 0.6887 (tmm) REVERT: m 355 LYS cc_start: 0.6424 (OUTLIER) cc_final: 0.6198 (mtmt) REVERT: n 232 THR cc_start: 0.9057 (OUTLIER) cc_final: 0.8670 (p) REVERT: n 266 ILE cc_start: 0.7287 (OUTLIER) cc_final: 0.6814 (tt) REVERT: n 323 MET cc_start: 0.7041 (mmm) cc_final: 0.6355 (tmm) REVERT: o 232 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8650 (p) REVERT: o 266 ILE cc_start: 0.7230 (OUTLIER) cc_final: 0.6778 (tt) REVERT: p 191 ASN cc_start: 0.8589 (t0) cc_final: 0.7936 (t0) REVERT: p 232 THR cc_start: 0.9056 (OUTLIER) cc_final: 0.8688 (p) REVERT: p 266 ILE cc_start: 0.7149 (OUTLIER) cc_final: 0.6935 (pt) REVERT: p 337 LYS cc_start: 0.8870 (ptmt) cc_final: 0.8398 (pttt) REVERT: q 155 ASN cc_start: 0.8456 (p0) cc_final: 0.7838 (p0) REVERT: q 232 THR cc_start: 0.8963 (OUTLIER) cc_final: 0.8735 (p) REVERT: q 266 ILE cc_start: 0.7151 (OUTLIER) cc_final: 0.6899 (tt) REVERT: q 323 MET cc_start: 0.7315 (mmm) cc_final: 0.7078 (tmm) REVERT: r 232 THR cc_start: 0.9158 (OUTLIER) cc_final: 0.8731 (p) REVERT: r 266 ILE cc_start: 0.7158 (OUTLIER) cc_final: 0.6702 (tt) REVERT: r 323 MET cc_start: 0.6290 (OUTLIER) cc_final: 0.5716 (tmm) REVERT: r 335 LYS cc_start: 0.8381 (OUTLIER) cc_final: 0.7861 (mtmt) REVERT: r 337 LYS cc_start: 0.8927 (ptmt) cc_final: 0.8689 (ptmt) REVERT: s 297 GLN cc_start: 0.7313 (OUTLIER) cc_final: 0.6825 (mt0) REVERT: s 323 MET cc_start: 0.7228 (mmm) cc_final: 0.6813 (tmm) REVERT: t 232 THR cc_start: 0.9116 (OUTLIER) cc_final: 0.8773 (p) REVERT: t 266 ILE cc_start: 0.6963 (OUTLIER) cc_final: 0.6531 (tt) REVERT: t 297 GLN cc_start: 0.7323 (OUTLIER) cc_final: 0.6892 (mt0) REVERT: t 323 MET cc_start: 0.7168 (mmm) cc_final: 0.6890 (tmm) REVERT: u 232 THR cc_start: 0.9059 (OUTLIER) cc_final: 0.8672 (p) REVERT: u 266 ILE cc_start: 0.7284 (OUTLIER) cc_final: 0.6812 (tt) REVERT: v 191 ASN cc_start: 0.8582 (t0) cc_final: 0.7920 (t0) REVERT: v 232 THR cc_start: 0.9066 (OUTLIER) cc_final: 0.8695 (p) REVERT: v 266 ILE cc_start: 0.7205 (OUTLIER) cc_final: 0.6976 (pt) REVERT: v 337 LYS cc_start: 0.8876 (ptmt) cc_final: 0.8404 (pttt) REVERT: w 155 ASN cc_start: 0.8427 (p0) cc_final: 0.7810 (p0) REVERT: w 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8768 (p) REVERT: w 266 ILE cc_start: 0.7205 (OUTLIER) cc_final: 0.6952 (tt) REVERT: w 323 MET cc_start: 0.7489 (mmm) cc_final: 0.7174 (tmm) REVERT: x 266 ILE cc_start: 0.7123 (OUTLIER) cc_final: 0.6674 (tt) REVERT: x 323 MET cc_start: 0.6409 (OUTLIER) cc_final: 0.5809 (tmm) REVERT: x 335 LYS cc_start: 0.8340 (OUTLIER) cc_final: 0.7862 (mtmt) REVERT: x 337 LYS cc_start: 0.8916 (ptmt) cc_final: 0.8676 (ptmt) outliers start: 606 outliers final: 280 residues processed: 1367 average time/residue: 1.1839 time to fit residues: 2888.3377 Evaluate side-chains 1250 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 822 time to evaluate : 11.873 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 225 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 225 GLU Chi-restraints excluded: chain B residue 232 THR Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 289 LEU Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 216 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 225 GLU Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain G residue 335 LYS Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 225 GLU Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 286 THR Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 225 GLU Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 225 GLU Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain K residue 327 VAL Chi-restraints excluded: chain L residue 126 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 225 GLU Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 316 GLU Chi-restraints excluded: chain M residue 323 MET Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 225 GLU Chi-restraints excluded: chain N residue 232 THR Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 135 ASN Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain O residue 225 GLU Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 286 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 225 GLU Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 266 ILE Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 323 MET Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 225 GLU Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 289 LEU Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 216 VAL Chi-restraints excluded: chain S residue 225 GLU Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 266 ILE Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain S residue 335 LYS Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 225 GLU Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain T residue 327 VAL Chi-restraints excluded: chain T residue 355 LYS Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 216 VAL Chi-restraints excluded: chain U residue 225 GLU Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 278 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 126 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 225 GLU Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 225 GLU Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 289 LEU Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 135 ASN Chi-restraints excluded: chain Y residue 147 THR Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 232 THR Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 66 ILE Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 225 GLU Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 1 residue 100 LEU Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 225 GLU Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 135 ASN Chi-restraints excluded: chain 2 residue 216 VAL Chi-restraints excluded: chain 2 residue 225 GLU Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 225 GLU Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 3 residue 327 VAL Chi-restraints excluded: chain 4 residue 225 GLU Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 316 GLU Chi-restraints excluded: chain 5 residue 100 LEU Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 225 GLU Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 289 LEU Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 135 ASN Chi-restraints excluded: chain 6 residue 216 VAL Chi-restraints excluded: chain 6 residue 232 THR Chi-restraints excluded: chain 6 residue 266 ILE Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 216 VAL Chi-restraints excluded: chain 7 residue 225 GLU Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 126 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 225 GLU Chi-restraints excluded: chain 9 residue 232 THR Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 278 THR Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 ASN Chi-restraints excluded: chain a residue 216 VAL Chi-restraints excluded: chain a residue 232 THR Chi-restraints excluded: chain a residue 266 ILE Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 225 GLU Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain b residue 355 LYS Chi-restraints excluded: chain c residue 66 ILE Chi-restraints excluded: chain c residue 126 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 286 THR Chi-restraints excluded: chain c residue 355 LYS Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 225 GLU Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 278 THR Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 323 MET Chi-restraints excluded: chain e residue 100 LEU Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 225 GLU Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 289 LEU Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 135 ASN Chi-restraints excluded: chain f residue 216 VAL Chi-restraints excluded: chain f residue 225 GLU Chi-restraints excluded: chain f residue 232 THR Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 225 GLU Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain g residue 327 VAL Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 355 LYS Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 225 GLU Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 316 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 225 GLU Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 278 THR Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 225 GLU Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain l residue 135 ASN Chi-restraints excluded: chain l residue 216 VAL Chi-restraints excluded: chain l residue 225 GLU Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain l residue 335 LYS Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 225 GLU Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 278 THR Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain m residue 355 LYS Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 286 THR Chi-restraints excluded: chain n residue 355 LYS Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 126 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 225 GLU Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain q residue 100 LEU Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 225 GLU Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain q residue 289 LEU Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain r residue 225 GLU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 216 VAL Chi-restraints excluded: chain s residue 225 GLU Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 225 GLU Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain t residue 327 VAL Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 126 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain w residue 100 LEU Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 225 GLU Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 135 ASN Chi-restraints excluded: chain x residue 216 VAL Chi-restraints excluded: chain x residue 225 GLU Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1449 optimal weight: 0.9990 chunk 987 optimal weight: 0.5980 chunk 25 optimal weight: 6.9990 chunk 1295 optimal weight: 2.9990 chunk 717 optimal weight: 5.9990 chunk 1484 optimal weight: 1.9990 chunk 1202 optimal weight: 7.9990 chunk 2 optimal weight: 2.9990 chunk 888 optimal weight: 2.9990 chunk 1561 optimal weight: 6.9990 chunk 439 optimal weight: 20.0000 overall best weight: 1.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 250 ASN ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 250 ASN C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 250 ASN ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 250 ASN ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 250 ASN G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 250 ASN H 191 ASN ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 250 ASN ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 250 ASN ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 250 ASN ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 ASN ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 250 ASN O 191 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 250 ASN ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 250 ASN ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 250 ASN ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 250 ASN S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 250 ASN ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 250 ASN W 250 ASN ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 250 ASN Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 250 ASN ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 250 ASN ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 250 ASN 1 250 ASN 2 191 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 250 ASN ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 250 ASN ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 250 ASN 6 191 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 250 ASN ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 250 ASN ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 250 ASN a 191 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 250 ASN ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 250 ASN d 250 ASN ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 250 ASN f 191 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 250 ASN ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 250 ASN i 250 ASN ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 250 ASN ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 250 ASN l 191 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 250 ASN m 191 ASN ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 250 ASN o 250 ASN ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 250 ASN ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 250 ASN r 191 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 250 ASN ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 250 ASN ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 250 ASN ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 250 ASN x 191 ASN ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 250 ASN Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.3098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 142560 Z= 0.205 Angle : 0.500 5.737 195000 Z= 0.269 Chirality : 0.046 0.147 23760 Planarity : 0.004 0.030 24900 Dihedral : 4.943 20.795 19284 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.48 % Favored : 95.52 % Rotamer: Outliers : 3.41 % Allowed : 11.77 % Favored : 84.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -2.36 (0.06), residues: 18060 helix: -2.45 (0.11), residues: 1440 sheet: -1.16 (0.06), residues: 7440 loop : -1.70 (0.06), residues: 9180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.003 TRP R 117 PHE 0.023 0.002 PHE l 177 TYR 0.011 0.001 TYR G 212 ARG 0.004 0.001 ARG 1 258 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1566 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 548 poor density : 1018 time to evaluate : 11.921 Fit side-chains revert: symmetry clash REVERT: A 191 ASN cc_start: 0.8492 (t0) cc_final: 0.8065 (t0) REVERT: A 266 ILE cc_start: 0.7197 (OUTLIER) cc_final: 0.6969 (pt) REVERT: A 337 LYS cc_start: 0.8912 (ptmt) cc_final: 0.8710 (ptmt) REVERT: B 155 ASN cc_start: 0.8366 (p0) cc_final: 0.7758 (p0) REVERT: B 232 THR cc_start: 0.8907 (OUTLIER) cc_final: 0.8678 (p) REVERT: B 266 ILE cc_start: 0.7167 (OUTLIER) cc_final: 0.6903 (tt) REVERT: C 164 ARG cc_start: 0.8301 (mtm-85) cc_final: 0.7983 (mtt180) REVERT: C 232 THR cc_start: 0.9121 (OUTLIER) cc_final: 0.8659 (p) REVERT: C 266 ILE cc_start: 0.7125 (OUTLIER) cc_final: 0.6681 (tt) REVERT: C 323 MET cc_start: 0.6213 (OUTLIER) cc_final: 0.5752 (tmm) REVERT: D 104 SER cc_start: 0.8995 (p) cc_final: 0.8661 (t) REVERT: D 232 THR cc_start: 0.8906 (OUTLIER) cc_final: 0.8598 (p) REVERT: D 297 GLN cc_start: 0.7497 (OUTLIER) cc_final: 0.7053 (mt0) REVERT: D 323 MET cc_start: 0.7161 (mmm) cc_final: 0.6937 (tmm) REVERT: E 126 VAL cc_start: 0.9357 (OUTLIER) cc_final: 0.9148 (m) REVERT: E 232 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8613 (p) REVERT: E 266 ILE cc_start: 0.7198 (OUTLIER) cc_final: 0.6713 (tt) REVERT: E 323 MET cc_start: 0.7002 (mmm) cc_final: 0.6345 (tmm) REVERT: E 335 LYS cc_start: 0.8296 (mtmt) cc_final: 0.8049 (mttp) REVERT: E 337 LYS cc_start: 0.8741 (ptmt) cc_final: 0.8454 (pttt) REVERT: F 155 ASN cc_start: 0.8348 (p0) cc_final: 0.7754 (p0) REVERT: F 232 THR cc_start: 0.8889 (OUTLIER) cc_final: 0.8637 (p) REVERT: F 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6862 (tt) REVERT: G 164 ARG cc_start: 0.8293 (mtm-85) cc_final: 0.7976 (mtt180) REVERT: G 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6679 (tt) REVERT: G 323 MET cc_start: 0.6294 (OUTLIER) cc_final: 0.5867 (tmm) REVERT: H 104 SER cc_start: 0.8991 (p) cc_final: 0.8661 (t) REVERT: H 232 THR cc_start: 0.8918 (OUTLIER) cc_final: 0.8594 (p) REVERT: H 297 GLN cc_start: 0.7509 (OUTLIER) cc_final: 0.7027 (mt0) REVERT: H 323 MET cc_start: 0.7135 (mmm) cc_final: 0.6923 (tmm) REVERT: I 126 VAL cc_start: 0.9350 (OUTLIER) cc_final: 0.9142 (m) REVERT: I 232 THR cc_start: 0.9010 (OUTLIER) cc_final: 0.8612 (p) REVERT: I 266 ILE cc_start: 0.7207 (OUTLIER) cc_final: 0.6721 (tt) REVERT: I 323 MET cc_start: 0.7112 (mmm) cc_final: 0.6448 (tmm) REVERT: I 337 LYS cc_start: 0.8741 (ptmt) cc_final: 0.8455 (pttt) REVERT: J 191 ASN cc_start: 0.8494 (t0) cc_final: 0.7928 (t0) REVERT: J 266 ILE cc_start: 0.7221 (OUTLIER) cc_final: 0.7002 (pt) REVERT: J 337 LYS cc_start: 0.8868 (ptmt) cc_final: 0.8637 (ptmt) REVERT: K 104 SER cc_start: 0.9026 (p) cc_final: 0.8686 (t) REVERT: K 232 THR cc_start: 0.9065 (OUTLIER) cc_final: 0.8695 (p) REVERT: K 266 ILE cc_start: 0.6816 (OUTLIER) cc_final: 0.6331 (tt) REVERT: K 297 GLN cc_start: 0.7402 (OUTLIER) cc_final: 0.6904 (mt0) REVERT: L 126 VAL cc_start: 0.9357 (OUTLIER) cc_final: 0.9150 (m) REVERT: L 232 THR cc_start: 0.9003 (OUTLIER) cc_final: 0.8627 (p) REVERT: L 266 ILE cc_start: 0.7243 (OUTLIER) cc_final: 0.6761 (tt) REVERT: L 323 MET cc_start: 0.7140 (mmm) cc_final: 0.6550 (tmm) REVERT: M 191 ASN cc_start: 0.8505 (t0) cc_final: 0.7947 (t0) REVERT: M 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8616 (p) REVERT: M 266 ILE cc_start: 0.7193 (OUTLIER) cc_final: 0.6976 (pt) REVERT: M 299 PHE cc_start: 0.7365 (m-80) cc_final: 0.7069 (m-80) REVERT: M 323 MET cc_start: 0.6547 (OUTLIER) cc_final: 0.6038 (tmm) REVERT: M 337 LYS cc_start: 0.8892 (ptmt) cc_final: 0.8683 (ptmt) REVERT: N 232 THR cc_start: 0.8903 (OUTLIER) cc_final: 0.8677 (p) REVERT: N 266 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6916 (tt) REVERT: O 164 ARG cc_start: 0.8298 (mtm-85) cc_final: 0.7977 (mtt180) REVERT: O 266 ILE cc_start: 0.7120 (OUTLIER) cc_final: 0.6696 (tt) REVERT: O 323 MET cc_start: 0.6266 (OUTLIER) cc_final: 0.5835 (tmm) REVERT: O 335 LYS cc_start: 0.8355 (OUTLIER) cc_final: 0.7905 (mtmt) REVERT: O 337 LYS cc_start: 0.8822 (ptmt) cc_final: 0.8477 (pttp) REVERT: P 126 VAL cc_start: 0.9354 (OUTLIER) cc_final: 0.9143 (m) REVERT: P 232 THR cc_start: 0.9010 (OUTLIER) cc_final: 0.8619 (p) REVERT: P 266 ILE cc_start: 0.7209 (OUTLIER) cc_final: 0.6726 (tt) REVERT: P 323 MET cc_start: 0.7014 (mmm) cc_final: 0.6360 (tmm) REVERT: P 337 LYS cc_start: 0.8756 (ptmt) cc_final: 0.8464 (pttt) REVERT: Q 191 ASN cc_start: 0.8510 (t0) cc_final: 0.7951 (t0) REVERT: Q 232 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8616 (p) REVERT: Q 266 ILE cc_start: 0.7192 (OUTLIER) cc_final: 0.6984 (pt) REVERT: Q 299 PHE cc_start: 0.7369 (m-80) cc_final: 0.7119 (m-80) REVERT: Q 323 MET cc_start: 0.6575 (OUTLIER) cc_final: 0.6019 (tmm) REVERT: Q 337 LYS cc_start: 0.8878 (ptmt) cc_final: 0.8664 (ptmt) REVERT: R 232 THR cc_start: 0.8905 (OUTLIER) cc_final: 0.8678 (p) REVERT: R 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6927 (tt) REVERT: S 164 ARG cc_start: 0.8299 (mtm-85) cc_final: 0.7983 (mtt180) REVERT: S 232 THR cc_start: 0.9126 (OUTLIER) cc_final: 0.8658 (p) REVERT: S 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6697 (tt) REVERT: S 323 MET cc_start: 0.6296 (OUTLIER) cc_final: 0.5855 (tmm) REVERT: T 104 SER cc_start: 0.9019 (p) cc_final: 0.8688 (t) REVERT: T 232 THR cc_start: 0.9064 (OUTLIER) cc_final: 0.8696 (p) REVERT: T 266 ILE cc_start: 0.6801 (OUTLIER) cc_final: 0.6304 (tt) REVERT: T 297 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.7049 (mt0) REVERT: U 104 SER cc_start: 0.8997 (p) cc_final: 0.8658 (t) REVERT: U 232 THR cc_start: 0.8925 (OUTLIER) cc_final: 0.8604 (p) REVERT: U 297 GLN cc_start: 0.7541 (OUTLIER) cc_final: 0.7051 (mt0) REVERT: V 126 VAL cc_start: 0.9356 (OUTLIER) cc_final: 0.9146 (m) REVERT: V 232 THR cc_start: 0.9009 (OUTLIER) cc_final: 0.8608 (p) REVERT: V 266 ILE cc_start: 0.7200 (OUTLIER) cc_final: 0.6715 (tt) REVERT: V 323 MET cc_start: 0.6994 (mmm) cc_final: 0.6330 (tmm) REVERT: V 337 LYS cc_start: 0.8747 (ptmt) cc_final: 0.8441 (pttt) REVERT: W 142 VAL cc_start: 0.9746 (OUTLIER) cc_final: 0.9504 (m) REVERT: W 191 ASN cc_start: 0.8488 (t0) cc_final: 0.7926 (t0) REVERT: W 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8607 (p) REVERT: W 266 ILE cc_start: 0.7190 (OUTLIER) cc_final: 0.6957 (pt) REVERT: W 337 LYS cc_start: 0.8920 (ptmt) cc_final: 0.8713 (ptmt) REVERT: X 155 ASN cc_start: 0.8350 (p0) cc_final: 0.7782 (p0) REVERT: X 232 THR cc_start: 0.8885 (OUTLIER) cc_final: 0.8633 (p) REVERT: X 266 ILE cc_start: 0.7123 (OUTLIER) cc_final: 0.6853 (tt) REVERT: Y 164 ARG cc_start: 0.8396 (mtm-85) cc_final: 0.7990 (mtt180) REVERT: Y 232 THR cc_start: 0.9105 (OUTLIER) cc_final: 0.8644 (p) REVERT: Y 266 ILE cc_start: 0.7125 (OUTLIER) cc_final: 0.6688 (tt) REVERT: Y 323 MET cc_start: 0.6293 (OUTLIER) cc_final: 0.5796 (tmm) REVERT: Y 335 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.7885 (mtmt) REVERT: Y 337 LYS cc_start: 0.8792 (ptmt) cc_final: 0.8453 (pttp) REVERT: Z 126 VAL cc_start: 0.9346 (OUTLIER) cc_final: 0.9136 (m) REVERT: Z 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8630 (p) REVERT: Z 266 ILE cc_start: 0.7239 (OUTLIER) cc_final: 0.6758 (tt) REVERT: Z 323 MET cc_start: 0.6797 (OUTLIER) cc_final: 0.6259 (tmm) REVERT: Z 337 LYS cc_start: 0.8687 (ptmt) cc_final: 0.8387 (pttt) REVERT: 0 191 ASN cc_start: 0.8500 (t0) cc_final: 0.8072 (t0) REVERT: 0 266 ILE cc_start: 0.7162 (OUTLIER) cc_final: 0.6942 (pt) REVERT: 0 323 MET cc_start: 0.6443 (OUTLIER) cc_final: 0.6120 (tmm) REVERT: 0 333 PHE cc_start: 0.8755 (p90) cc_final: 0.8423 (p90) REVERT: 0 337 LYS cc_start: 0.8868 (ptmt) cc_final: 0.8650 (ptmt) REVERT: 1 155 ASN cc_start: 0.8337 (p0) cc_final: 0.7742 (p0) REVERT: 1 232 THR cc_start: 0.8891 (OUTLIER) cc_final: 0.8638 (p) REVERT: 1 266 ILE cc_start: 0.7204 (OUTLIER) cc_final: 0.6941 (tt) REVERT: 1 294 PHE cc_start: 0.7742 (p90) cc_final: 0.7443 (p90) REVERT: 2 164 ARG cc_start: 0.8290 (mtm-85) cc_final: 0.7971 (mtt180) REVERT: 2 266 ILE cc_start: 0.7092 (OUTLIER) cc_final: 0.6614 (tt) REVERT: 2 323 MET cc_start: 0.6123 (OUTLIER) cc_final: 0.5744 (tmm) REVERT: 2 335 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.7866 (mtmt) REVERT: 2 337 LYS cc_start: 0.8830 (ptmt) cc_final: 0.8473 (pttp) REVERT: 3 104 SER cc_start: 0.8991 (p) cc_final: 0.8662 (t) REVERT: 3 232 THR cc_start: 0.9062 (OUTLIER) cc_final: 0.8691 (p) REVERT: 3 266 ILE cc_start: 0.6818 (OUTLIER) cc_final: 0.6356 (tt) REVERT: 3 297 GLN cc_start: 0.7372 (OUTLIER) cc_final: 0.6919 (mt0) REVERT: 4 191 ASN cc_start: 0.8494 (t0) cc_final: 0.7938 (t0) REVERT: 4 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8669 (p) REVERT: 4 266 ILE cc_start: 0.7165 (OUTLIER) cc_final: 0.6547 (tt) REVERT: 4 323 MET cc_start: 0.6516 (tmm) cc_final: 0.6115 (tmm) REVERT: 5 155 ASN cc_start: 0.8352 (p0) cc_final: 0.7739 (p0) REVERT: 5 232 THR cc_start: 0.8880 (OUTLIER) cc_final: 0.8641 (p) REVERT: 5 266 ILE cc_start: 0.7186 (OUTLIER) cc_final: 0.6928 (tt) REVERT: 6 164 ARG cc_start: 0.8294 (mtm-85) cc_final: 0.7985 (mtt180) REVERT: 6 266 ILE cc_start: 0.7142 (OUTLIER) cc_final: 0.6712 (tt) REVERT: 6 323 MET cc_start: 0.6286 (OUTLIER) cc_final: 0.5840 (tmm) REVERT: 6 335 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.7871 (mtmt) REVERT: 6 337 LYS cc_start: 0.8822 (ptmt) cc_final: 0.8482 (pttp) REVERT: 7 104 SER cc_start: 0.9004 (p) cc_final: 0.8768 (t) REVERT: 7 232 THR cc_start: 0.8924 (OUTLIER) cc_final: 0.8609 (p) REVERT: 7 297 GLN cc_start: 0.7353 (OUTLIER) cc_final: 0.6845 (mt0) REVERT: 7 323 MET cc_start: 0.7226 (mmm) cc_final: 0.6920 (tmm) REVERT: 8 126 VAL cc_start: 0.9363 (OUTLIER) cc_final: 0.9148 (m) REVERT: 8 232 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8614 (p) REVERT: 8 266 ILE cc_start: 0.7238 (OUTLIER) cc_final: 0.6779 (tt) REVERT: 8 323 MET cc_start: 0.6643 (OUTLIER) cc_final: 0.6274 (tmm) REVERT: 9 232 THR cc_start: 0.8905 (OUTLIER) cc_final: 0.8679 (p) REVERT: 9 266 ILE cc_start: 0.7175 (OUTLIER) cc_final: 0.6919 (tt) REVERT: a 164 ARG cc_start: 0.8302 (mtm-85) cc_final: 0.7979 (mtt180) REVERT: a 266 ILE cc_start: 0.7128 (OUTLIER) cc_final: 0.6688 (tt) REVERT: a 323 MET cc_start: 0.6236 (OUTLIER) cc_final: 0.5824 (tmm) REVERT: a 335 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7875 (mtmt) REVERT: a 337 LYS cc_start: 0.8810 (ptmt) cc_final: 0.8460 (pttp) REVERT: b 104 SER cc_start: 0.9021 (p) cc_final: 0.8765 (t) REVERT: b 232 THR cc_start: 0.9073 (OUTLIER) cc_final: 0.8703 (p) REVERT: b 266 ILE cc_start: 0.6827 (OUTLIER) cc_final: 0.6332 (tt) REVERT: b 297 GLN cc_start: 0.7463 (OUTLIER) cc_final: 0.7020 (mt0) REVERT: c 126 VAL cc_start: 0.9354 (OUTLIER) cc_final: 0.9143 (m) REVERT: c 232 THR cc_start: 0.9002 (OUTLIER) cc_final: 0.8629 (p) REVERT: c 266 ILE cc_start: 0.7234 (OUTLIER) cc_final: 0.6752 (tt) REVERT: c 323 MET cc_start: 0.7012 (mmm) cc_final: 0.6362 (tmm) REVERT: c 337 LYS cc_start: 0.8756 (ptmt) cc_final: 0.8464 (pttt) REVERT: d 191 ASN cc_start: 0.8505 (t0) cc_final: 0.7943 (t0) REVERT: d 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8613 (p) REVERT: d 266 ILE cc_start: 0.7175 (OUTLIER) cc_final: 0.6959 (pt) REVERT: d 299 PHE cc_start: 0.7377 (m-80) cc_final: 0.7096 (m-80) REVERT: d 323 MET cc_start: 0.6546 (OUTLIER) cc_final: 0.6029 (tmm) REVERT: d 337 LYS cc_start: 0.8877 (ptmt) cc_final: 0.8663 (ptmt) REVERT: e 155 ASN cc_start: 0.8337 (p0) cc_final: 0.7739 (p0) REVERT: e 232 THR cc_start: 0.8884 (OUTLIER) cc_final: 0.8641 (p) REVERT: e 266 ILE cc_start: 0.7229 (OUTLIER) cc_final: 0.6959 (tt) REVERT: f 164 ARG cc_start: 0.8295 (mtm-85) cc_final: 0.7983 (mtt180) REVERT: f 266 ILE cc_start: 0.7120 (OUTLIER) cc_final: 0.6682 (tt) REVERT: f 323 MET cc_start: 0.6238 (OUTLIER) cc_final: 0.5837 (tmm) REVERT: f 335 LYS cc_start: 0.8357 (OUTLIER) cc_final: 0.7942 (mtmt) REVERT: f 337 LYS cc_start: 0.8900 (ptmt) cc_final: 0.8484 (pttp) REVERT: g 104 SER cc_start: 0.8994 (p) cc_final: 0.8666 (t) REVERT: g 232 THR cc_start: 0.8934 (OUTLIER) cc_final: 0.8617 (p) REVERT: g 297 GLN cc_start: 0.7387 (OUTLIER) cc_final: 0.6844 (mt0) REVERT: h 126 VAL cc_start: 0.9355 (OUTLIER) cc_final: 0.9146 (m) REVERT: h 232 THR cc_start: 0.9003 (OUTLIER) cc_final: 0.8617 (p) REVERT: h 266 ILE cc_start: 0.7221 (OUTLIER) cc_final: 0.6768 (tt) REVERT: h 323 MET cc_start: 0.6714 (OUTLIER) cc_final: 0.6378 (tmm) REVERT: i 191 ASN cc_start: 0.8489 (t0) cc_final: 0.7938 (t0) REVERT: i 232 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8671 (p) REVERT: i 266 ILE cc_start: 0.7185 (OUTLIER) cc_final: 0.6532 (tt) REVERT: i 323 MET cc_start: 0.6516 (tmm) cc_final: 0.6137 (tmm) REVERT: j 142 VAL cc_start: 0.9746 (OUTLIER) cc_final: 0.9503 (m) REVERT: j 191 ASN cc_start: 0.8498 (t0) cc_final: 0.8068 (t0) REVERT: j 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8605 (p) REVERT: j 266 ILE cc_start: 0.7243 (OUTLIER) cc_final: 0.6592 (tt) REVERT: j 323 MET cc_start: 0.6452 (OUTLIER) cc_final: 0.6123 (tmm) REVERT: j 337 LYS cc_start: 0.8883 (ptmt) cc_final: 0.8658 (ptmt) REVERT: k 155 ASN cc_start: 0.8337 (p0) cc_final: 0.7746 (p0) REVERT: k 232 THR cc_start: 0.8893 (OUTLIER) cc_final: 0.8641 (p) REVERT: k 266 ILE cc_start: 0.7203 (OUTLIER) cc_final: 0.6942 (tt) REVERT: k 294 PHE cc_start: 0.7715 (p90) cc_final: 0.7445 (p90) REVERT: l 164 ARG cc_start: 0.8294 (mtm-85) cc_final: 0.7975 (mtt180) REVERT: l 266 ILE cc_start: 0.7090 (OUTLIER) cc_final: 0.6617 (tt) REVERT: l 323 MET cc_start: 0.6137 (OUTLIER) cc_final: 0.5755 (tmm) REVERT: l 335 LYS cc_start: 0.8325 (OUTLIER) cc_final: 0.7802 (mtmt) REVERT: l 337 LYS cc_start: 0.8835 (ptmt) cc_final: 0.8488 (pttp) REVERT: m 104 SER cc_start: 0.9011 (p) cc_final: 0.8768 (t) REVERT: m 232 THR cc_start: 0.9060 (OUTLIER) cc_final: 0.8706 (p) REVERT: m 266 ILE cc_start: 0.6834 (OUTLIER) cc_final: 0.6378 (tt) REVERT: m 297 GLN cc_start: 0.7392 (OUTLIER) cc_final: 0.6937 (mt0) REVERT: n 126 VAL cc_start: 0.9351 (OUTLIER) cc_final: 0.9140 (m) REVERT: n 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8632 (p) REVERT: n 266 ILE cc_start: 0.7247 (OUTLIER) cc_final: 0.6769 (tt) REVERT: n 323 MET cc_start: 0.7076 (mmm) cc_final: 0.6422 (tmm) REVERT: o 126 VAL cc_start: 0.9363 (OUTLIER) cc_final: 0.9150 (m) REVERT: o 232 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8609 (p) REVERT: o 266 ILE cc_start: 0.7208 (OUTLIER) cc_final: 0.6752 (tt) REVERT: o 323 MET cc_start: 0.6648 (OUTLIER) cc_final: 0.6307 (tmm) REVERT: p 142 VAL cc_start: 0.9750 (OUTLIER) cc_final: 0.9509 (m) REVERT: p 191 ASN cc_start: 0.8483 (t0) cc_final: 0.7937 (t0) REVERT: p 232 THR cc_start: 0.9041 (OUTLIER) cc_final: 0.8670 (p) REVERT: p 266 ILE cc_start: 0.7171 (OUTLIER) cc_final: 0.6534 (tt) REVERT: p 323 MET cc_start: 0.6506 (tmm) cc_final: 0.6130 (tmm) REVERT: p 337 LYS cc_start: 0.8870 (ptmt) cc_final: 0.8664 (ptmt) REVERT: q 155 ASN cc_start: 0.8362 (p0) cc_final: 0.7758 (p0) REVERT: q 232 THR cc_start: 0.8884 (OUTLIER) cc_final: 0.8623 (p) REVERT: q 266 ILE cc_start: 0.7187 (OUTLIER) cc_final: 0.6924 (tt) REVERT: r 164 ARG cc_start: 0.8396 (mtm-85) cc_final: 0.7990 (mtt180) REVERT: r 266 ILE cc_start: 0.7127 (OUTLIER) cc_final: 0.6699 (tt) REVERT: r 323 MET cc_start: 0.6233 (OUTLIER) cc_final: 0.5842 (tmm) REVERT: r 335 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.7834 (mtmt) REVERT: r 337 LYS cc_start: 0.8825 (ptmt) cc_final: 0.8491 (pttp) REVERT: s 104 SER cc_start: 0.8997 (p) cc_final: 0.8663 (t) REVERT: s 232 THR cc_start: 0.8915 (OUTLIER) cc_final: 0.8597 (p) REVERT: s 297 GLN cc_start: 0.7413 (OUTLIER) cc_final: 0.6874 (mt0) REVERT: s 323 MET cc_start: 0.7172 (mmm) cc_final: 0.6952 (tmm) REVERT: t 104 SER cc_start: 0.8994 (p) cc_final: 0.8665 (t) REVERT: t 232 THR cc_start: 0.9052 (OUTLIER) cc_final: 0.8694 (p) REVERT: t 266 ILE cc_start: 0.6881 (OUTLIER) cc_final: 0.6428 (tt) REVERT: t 297 GLN cc_start: 0.7310 (OUTLIER) cc_final: 0.6853 (mt0) REVERT: u 126 VAL cc_start: 0.9350 (OUTLIER) cc_final: 0.9143 (m) REVERT: u 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8629 (p) REVERT: u 266 ILE cc_start: 0.7252 (OUTLIER) cc_final: 0.6775 (tt) REVERT: u 323 MET cc_start: 0.6724 (OUTLIER) cc_final: 0.6244 (tmm) REVERT: v 142 VAL cc_start: 0.9747 (OUTLIER) cc_final: 0.9503 (m) REVERT: v 191 ASN cc_start: 0.8494 (t0) cc_final: 0.8071 (t0) REVERT: v 232 THR cc_start: 0.9010 (OUTLIER) cc_final: 0.8601 (p) REVERT: v 266 ILE cc_start: 0.7229 (OUTLIER) cc_final: 0.6570 (tt) REVERT: v 333 PHE cc_start: 0.8754 (p90) cc_final: 0.8416 (p90) REVERT: v 337 LYS cc_start: 0.8885 (ptmt) cc_final: 0.8662 (ptmt) REVERT: w 155 ASN cc_start: 0.8334 (p0) cc_final: 0.7736 (p0) REVERT: w 232 THR cc_start: 0.8892 (OUTLIER) cc_final: 0.8638 (p) REVERT: w 266 ILE cc_start: 0.7191 (OUTLIER) cc_final: 0.6925 (tt) REVERT: x 164 ARG cc_start: 0.8296 (mtm-85) cc_final: 0.7978 (mtt180) REVERT: x 266 ILE cc_start: 0.7096 (OUTLIER) cc_final: 0.6617 (tt) REVERT: x 323 MET cc_start: 0.6126 (OUTLIER) cc_final: 0.5745 (tmm) REVERT: x 335 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7859 (mtmt) REVERT: x 337 LYS cc_start: 0.8834 (ptmt) cc_final: 0.8477 (pttp) outliers start: 548 outliers final: 248 residues processed: 1485 average time/residue: 1.2083 time to fit residues: 3118.4802 Evaluate side-chains 1338 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 929 time to evaluate : 11.814 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 316 GLU Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 232 THR Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 286 THR Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 133 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain H residue 126 VAL Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 66 ILE Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 126 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 126 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 316 GLU Chi-restraints excluded: chain M residue 323 MET Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 232 THR Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 66 ILE Chi-restraints excluded: chain P residue 88 VAL Chi-restraints excluded: chain P residue 126 VAL Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 266 ILE Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain Q residue 323 MET Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 142 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 286 THR Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 133 VAL Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 266 ILE Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 216 VAL Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain V residue 126 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 142 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 286 THR Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 142 VAL Chi-restraints excluded: chain Y residue 232 THR Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 126 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 316 GLU Chi-restraints excluded: chain 0 residue 323 MET Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 142 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 286 THR Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 142 VAL Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 316 GLU Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 286 THR Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 266 ILE Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 126 VAL Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 216 VAL Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 66 ILE Chi-restraints excluded: chain 8 residue 126 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 323 MET Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 142 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 232 THR Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 142 VAL Chi-restraints excluded: chain a residue 266 ILE Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 126 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 126 VAL Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 323 MET Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 142 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 286 THR Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 142 VAL Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 66 ILE Chi-restraints excluded: chain h residue 126 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 323 MET Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 316 GLU Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 316 GLU Chi-restraints excluded: chain j residue 323 MET Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 142 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 286 THR Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain l residue 142 VAL Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain l residue 335 LYS Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 126 VAL Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 286 THR Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 66 ILE Chi-restraints excluded: chain o residue 126 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 323 MET Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 316 GLU Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 142 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 286 THR Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 133 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 126 VAL Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 216 VAL Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 126 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 126 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 316 GLU Chi-restraints excluded: chain v residue 323 MET Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 286 THR Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 142 VAL Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 585 optimal weight: 3.9990 chunk 1566 optimal weight: 0.9980 chunk 343 optimal weight: 9.9990 chunk 1021 optimal weight: 9.9990 chunk 429 optimal weight: 0.2980 chunk 1741 optimal weight: 8.9990 chunk 1445 optimal weight: 5.9990 chunk 806 optimal weight: 7.9990 chunk 144 optimal weight: 40.0000 chunk 576 optimal weight: 3.9990 chunk 914 optimal weight: 0.9990 overall best weight: 2.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 250 ASN ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 250 ASN C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 250 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 191 ASN ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 250 ASN ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 250 ASN ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 250 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 250 ASN ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 250 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 250 ASN ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 250 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 250 ASN 1 250 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 191 ASN ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 250 ASN ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 250 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 250 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 250 ASN ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 250 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 250 ASN ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 250 ASN ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 250 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 250 ASN ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 250 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 191 ASN ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 250 ASN ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 250 ASN ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8387 moved from start: 0.3247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 142560 Z= 0.214 Angle : 0.506 14.471 195000 Z= 0.269 Chirality : 0.046 0.140 23760 Planarity : 0.004 0.030 24900 Dihedral : 4.749 20.727 19284 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 10.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 3.38 % Allowed : 11.98 % Favored : 84.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -2.17 (0.06), residues: 18060 helix: -2.05 (0.12), residues: 1440 sheet: -1.07 (0.06), residues: 7440 loop : -1.58 (0.06), residues: 9180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP f 117 PHE 0.033 0.002 PHE a 177 TYR 0.011 0.001 TYR Z 212 ARG 0.004 0.001 ARG 0 258 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1611 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 544 poor density : 1067 time to evaluate : 11.138 Fit side-chains REVERT: A 142 VAL cc_start: 0.9737 (OUTLIER) cc_final: 0.9485 (m) REVERT: A 191 ASN cc_start: 0.8528 (t0) cc_final: 0.8118 (t0) REVERT: A 232 THR cc_start: 0.9053 (OUTLIER) cc_final: 0.8690 (p) REVERT: A 266 ILE cc_start: 0.7054 (OUTLIER) cc_final: 0.6446 (tt) REVERT: A 323 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.5973 (tmm) REVERT: A 337 LYS cc_start: 0.8909 (ptmt) cc_final: 0.8461 (pttt) REVERT: B 155 ASN cc_start: 0.8340 (p0) cc_final: 0.7708 (p0) REVERT: B 232 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8665 (p) REVERT: B 266 ILE cc_start: 0.7180 (OUTLIER) cc_final: 0.6908 (tt) REVERT: C 164 ARG cc_start: 0.8288 (mtm-85) cc_final: 0.7946 (mtt180) REVERT: C 232 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8761 (m) REVERT: C 266 ILE cc_start: 0.7113 (OUTLIER) cc_final: 0.6694 (tt) REVERT: C 323 MET cc_start: 0.6076 (OUTLIER) cc_final: 0.5775 (tmm) REVERT: D 104 SER cc_start: 0.8961 (p) cc_final: 0.8664 (t) REVERT: D 142 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9472 (m) REVERT: D 232 THR cc_start: 0.8940 (OUTLIER) cc_final: 0.8659 (p) REVERT: D 297 GLN cc_start: 0.7544 (OUTLIER) cc_final: 0.7121 (mt0) REVERT: D 323 MET cc_start: 0.7164 (mmm) cc_final: 0.6960 (tmm) REVERT: E 232 THR cc_start: 0.9011 (OUTLIER) cc_final: 0.8620 (p) REVERT: E 266 ILE cc_start: 0.7196 (OUTLIER) cc_final: 0.6705 (tt) REVERT: E 323 MET cc_start: 0.7053 (mmm) cc_final: 0.6503 (tmm) REVERT: E 337 LYS cc_start: 0.8751 (ptmt) cc_final: 0.8451 (pttt) REVERT: F 155 ASN cc_start: 0.8337 (p0) cc_final: 0.7701 (p0) REVERT: F 232 THR cc_start: 0.8874 (OUTLIER) cc_final: 0.8650 (p) REVERT: F 266 ILE cc_start: 0.7182 (OUTLIER) cc_final: 0.6912 (tt) REVERT: G 164 ARG cc_start: 0.8281 (mtm-85) cc_final: 0.7942 (mtt180) REVERT: G 232 THR cc_start: 0.9062 (OUTLIER) cc_final: 0.8789 (m) REVERT: G 266 ILE cc_start: 0.7126 (OUTLIER) cc_final: 0.6696 (tt) REVERT: G 323 MET cc_start: 0.6112 (OUTLIER) cc_final: 0.5796 (tmm) REVERT: H 104 SER cc_start: 0.8951 (p) cc_final: 0.8659 (t) REVERT: H 232 THR cc_start: 0.8938 (OUTLIER) cc_final: 0.8654 (p) REVERT: H 297 GLN cc_start: 0.7518 (OUTLIER) cc_final: 0.7059 (mt0) REVERT: I 232 THR cc_start: 0.9014 (OUTLIER) cc_final: 0.8622 (p) REVERT: I 266 ILE cc_start: 0.7204 (OUTLIER) cc_final: 0.6717 (tt) REVERT: I 323 MET cc_start: 0.7032 (mmm) cc_final: 0.6471 (tmm) REVERT: J 142 VAL cc_start: 0.9737 (OUTLIER) cc_final: 0.9486 (m) REVERT: J 191 ASN cc_start: 0.8520 (t0) cc_final: 0.8101 (t0) REVERT: J 232 THR cc_start: 0.9027 (OUTLIER) cc_final: 0.8646 (p) REVERT: J 266 ILE cc_start: 0.7083 (OUTLIER) cc_final: 0.6454 (tt) REVERT: J 323 MET cc_start: 0.6500 (OUTLIER) cc_final: 0.6045 (tmm) REVERT: J 333 PHE cc_start: 0.8707 (p90) cc_final: 0.8477 (p90) REVERT: J 337 LYS cc_start: 0.8903 (ptmt) cc_final: 0.8698 (ptmt) REVERT: K 104 SER cc_start: 0.8988 (p) cc_final: 0.8676 (t) REVERT: K 232 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8692 (p) REVERT: K 266 ILE cc_start: 0.6790 (OUTLIER) cc_final: 0.6293 (tt) REVERT: K 297 GLN cc_start: 0.7557 (OUTLIER) cc_final: 0.7288 (mt0) REVERT: L 232 THR cc_start: 0.9004 (OUTLIER) cc_final: 0.8634 (p) REVERT: L 266 ILE cc_start: 0.7223 (OUTLIER) cc_final: 0.6765 (tt) REVERT: L 323 MET cc_start: 0.7278 (mmm) cc_final: 0.6664 (tmm) REVERT: M 142 VAL cc_start: 0.9738 (OUTLIER) cc_final: 0.9484 (m) REVERT: M 191 ASN cc_start: 0.8566 (t0) cc_final: 0.8011 (t0) REVERT: M 232 THR cc_start: 0.9056 (OUTLIER) cc_final: 0.8695 (p) REVERT: M 266 ILE cc_start: 0.7052 (OUTLIER) cc_final: 0.6456 (tt) REVERT: M 299 PHE cc_start: 0.7369 (m-80) cc_final: 0.7091 (m-80) REVERT: M 323 MET cc_start: 0.6575 (OUTLIER) cc_final: 0.6110 (tmm) REVERT: M 337 LYS cc_start: 0.8944 (ptmt) cc_final: 0.8743 (ptmt) REVERT: N 232 THR cc_start: 0.8864 (OUTLIER) cc_final: 0.8662 (p) REVERT: N 266 ILE cc_start: 0.7137 (OUTLIER) cc_final: 0.6906 (tt) REVERT: O 164 ARG cc_start: 0.8281 (mtm-85) cc_final: 0.7963 (mtt180) REVERT: O 232 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8812 (m) REVERT: O 266 ILE cc_start: 0.7093 (OUTLIER) cc_final: 0.6629 (tt) REVERT: O 323 MET cc_start: 0.6070 (OUTLIER) cc_final: 0.5667 (tmm) REVERT: O 335 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7884 (mtmt) REVERT: O 337 LYS cc_start: 0.8803 (ptmt) cc_final: 0.8456 (pttp) REVERT: P 232 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8638 (p) REVERT: P 266 ILE cc_start: 0.7168 (OUTLIER) cc_final: 0.6712 (tt) REVERT: P 323 MET cc_start: 0.7095 (mmm) cc_final: 0.6458 (tmm) REVERT: P 337 LYS cc_start: 0.8757 (ptmt) cc_final: 0.8454 (pttt) REVERT: Q 142 VAL cc_start: 0.9740 (OUTLIER) cc_final: 0.9481 (m) REVERT: Q 191 ASN cc_start: 0.8533 (t0) cc_final: 0.8005 (t0) REVERT: Q 232 THR cc_start: 0.9059 (OUTLIER) cc_final: 0.8696 (p) REVERT: Q 266 ILE cc_start: 0.7104 (OUTLIER) cc_final: 0.6519 (tt) REVERT: Q 299 PHE cc_start: 0.7371 (m-80) cc_final: 0.7087 (m-80) REVERT: Q 323 MET cc_start: 0.6556 (OUTLIER) cc_final: 0.6138 (tmm) REVERT: Q 337 LYS cc_start: 0.8945 (ptmt) cc_final: 0.8493 (pttt) REVERT: R 232 THR cc_start: 0.8864 (OUTLIER) cc_final: 0.8661 (p) REVERT: R 266 ILE cc_start: 0.7143 (OUTLIER) cc_final: 0.6890 (tt) REVERT: S 164 ARG cc_start: 0.8286 (mtm-85) cc_final: 0.7947 (mtt180) REVERT: S 232 THR cc_start: 0.9070 (OUTLIER) cc_final: 0.8793 (m) REVERT: S 266 ILE cc_start: 0.7118 (OUTLIER) cc_final: 0.6698 (tt) REVERT: S 323 MET cc_start: 0.6080 (OUTLIER) cc_final: 0.5703 (tmm) REVERT: T 104 SER cc_start: 0.8960 (p) cc_final: 0.8657 (t) REVERT: T 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8679 (p) REVERT: T 266 ILE cc_start: 0.6781 (OUTLIER) cc_final: 0.6296 (tt) REVERT: T 297 GLN cc_start: 0.7592 (OUTLIER) cc_final: 0.7157 (mt0) REVERT: U 104 SER cc_start: 0.8959 (p) cc_final: 0.8655 (t) REVERT: U 142 VAL cc_start: 0.9720 (OUTLIER) cc_final: 0.9474 (m) REVERT: U 232 THR cc_start: 0.8943 (OUTLIER) cc_final: 0.8666 (p) REVERT: U 297 GLN cc_start: 0.7579 (OUTLIER) cc_final: 0.7106 (mt0) REVERT: V 232 THR cc_start: 0.9014 (OUTLIER) cc_final: 0.8620 (p) REVERT: V 266 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6687 (tt) REVERT: V 323 MET cc_start: 0.7083 (mmm) cc_final: 0.6438 (tmm) REVERT: V 337 LYS cc_start: 0.8746 (ptmt) cc_final: 0.8438 (pttt) REVERT: W 142 VAL cc_start: 0.9737 (OUTLIER) cc_final: 0.9486 (m) REVERT: W 191 ASN cc_start: 0.8515 (t0) cc_final: 0.8101 (t0) REVERT: W 232 THR cc_start: 0.9053 (OUTLIER) cc_final: 0.8689 (p) REVERT: W 266 ILE cc_start: 0.7169 (OUTLIER) cc_final: 0.6549 (tt) REVERT: W 323 MET cc_start: 0.6461 (OUTLIER) cc_final: 0.5979 (tmm) REVERT: W 337 LYS cc_start: 0.8922 (ptmt) cc_final: 0.8466 (pttt) REVERT: X 155 ASN cc_start: 0.8360 (p0) cc_final: 0.7761 (p0) REVERT: X 232 THR cc_start: 0.8871 (OUTLIER) cc_final: 0.8648 (p) REVERT: X 266 ILE cc_start: 0.7223 (OUTLIER) cc_final: 0.6956 (tt) REVERT: Y 164 ARG cc_start: 0.8363 (mtm-85) cc_final: 0.7952 (mtt180) REVERT: Y 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8758 (m) REVERT: Y 266 ILE cc_start: 0.7113 (OUTLIER) cc_final: 0.6689 (tt) REVERT: Y 323 MET cc_start: 0.6040 (OUTLIER) cc_final: 0.5658 (tmm) REVERT: Y 335 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.7881 (mtmt) REVERT: Y 337 LYS cc_start: 0.8770 (ptmt) cc_final: 0.8424 (pttp) REVERT: Z 232 THR cc_start: 0.9010 (OUTLIER) cc_final: 0.8639 (p) REVERT: Z 266 ILE cc_start: 0.7231 (OUTLIER) cc_final: 0.6749 (tt) REVERT: Z 323 MET cc_start: 0.6723 (OUTLIER) cc_final: 0.6286 (tmm) REVERT: Z 337 LYS cc_start: 0.8773 (ptmt) cc_final: 0.8472 (pttt) REVERT: 0 142 VAL cc_start: 0.9739 (OUTLIER) cc_final: 0.9487 (m) REVERT: 0 191 ASN cc_start: 0.8530 (t0) cc_final: 0.8129 (t0) REVERT: 0 232 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8638 (p) REVERT: 0 266 ILE cc_start: 0.7099 (OUTLIER) cc_final: 0.6476 (tt) REVERT: 0 337 LYS cc_start: 0.8907 (ptmt) cc_final: 0.8697 (ptmt) REVERT: 1 155 ASN cc_start: 0.8328 (p0) cc_final: 0.7702 (p0) REVERT: 1 232 THR cc_start: 0.8874 (OUTLIER) cc_final: 0.8645 (p) REVERT: 1 266 ILE cc_start: 0.7213 (OUTLIER) cc_final: 0.6941 (tt) REVERT: 2 164 ARG cc_start: 0.8279 (mtm-85) cc_final: 0.7945 (mtt180) REVERT: 2 266 ILE cc_start: 0.7068 (OUTLIER) cc_final: 0.6601 (tt) REVERT: 2 323 MET cc_start: 0.6019 (OUTLIER) cc_final: 0.5627 (tmm) REVERT: 2 335 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7882 (mtmt) REVERT: 2 337 LYS cc_start: 0.8813 (ptmt) cc_final: 0.8455 (pttp) REVERT: 3 104 SER cc_start: 0.8952 (p) cc_final: 0.8666 (t) REVERT: 3 142 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9477 (m) REVERT: 3 232 THR cc_start: 0.9050 (OUTLIER) cc_final: 0.8683 (p) REVERT: 3 266 ILE cc_start: 0.6837 (OUTLIER) cc_final: 0.6359 (tt) REVERT: 3 297 GLN cc_start: 0.7533 (OUTLIER) cc_final: 0.7041 (mt0) REVERT: 4 142 VAL cc_start: 0.9739 (OUTLIER) cc_final: 0.9487 (m) REVERT: 4 191 ASN cc_start: 0.8493 (t0) cc_final: 0.8095 (t0) REVERT: 4 232 THR cc_start: 0.9044 (OUTLIER) cc_final: 0.8697 (p) REVERT: 4 266 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6489 (tt) REVERT: 4 323 MET cc_start: 0.6504 (tmm) cc_final: 0.6051 (tmm) REVERT: 5 155 ASN cc_start: 0.8324 (p0) cc_final: 0.7697 (p0) REVERT: 5 232 THR cc_start: 0.8870 (OUTLIER) cc_final: 0.8658 (p) REVERT: 5 266 ILE cc_start: 0.7140 (OUTLIER) cc_final: 0.6889 (tt) REVERT: 6 164 ARG cc_start: 0.8281 (mtm-85) cc_final: 0.7941 (mtt180) REVERT: 6 232 THR cc_start: 0.9026 (OUTLIER) cc_final: 0.8773 (m) REVERT: 6 266 ILE cc_start: 0.7122 (OUTLIER) cc_final: 0.6710 (tt) REVERT: 6 323 MET cc_start: 0.6048 (OUTLIER) cc_final: 0.5693 (tmm) REVERT: 6 337 LYS cc_start: 0.8789 (ptmt) cc_final: 0.8438 (pttp) REVERT: 7 104 SER cc_start: 0.8977 (p) cc_final: 0.8685 (t) REVERT: 7 232 THR cc_start: 0.8942 (OUTLIER) cc_final: 0.8669 (p) REVERT: 7 297 GLN cc_start: 0.7491 (OUTLIER) cc_final: 0.7024 (mt0) REVERT: 7 323 MET cc_start: 0.7254 (mmm) cc_final: 0.6941 (tmm) REVERT: 8 232 THR cc_start: 0.9001 (OUTLIER) cc_final: 0.8625 (p) REVERT: 8 266 ILE cc_start: 0.7241 (OUTLIER) cc_final: 0.6853 (tt) REVERT: 8 323 MET cc_start: 0.6681 (OUTLIER) cc_final: 0.6297 (tmm) REVERT: 9 232 THR cc_start: 0.8865 (OUTLIER) cc_final: 0.8660 (p) REVERT: 9 266 ILE cc_start: 0.7188 (OUTLIER) cc_final: 0.6939 (tt) REVERT: a 164 ARG cc_start: 0.8284 (mtm-85) cc_final: 0.7966 (mtt180) REVERT: a 232 THR cc_start: 0.9049 (OUTLIER) cc_final: 0.8819 (m) REVERT: a 266 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6684 (tt) REVERT: a 323 MET cc_start: 0.6053 (OUTLIER) cc_final: 0.5682 (tmm) REVERT: a 335 LYS cc_start: 0.8328 (OUTLIER) cc_final: 0.7860 (mtmt) REVERT: a 337 LYS cc_start: 0.8796 (ptmt) cc_final: 0.8446 (pttp) REVERT: b 104 SER cc_start: 0.8994 (p) cc_final: 0.8685 (t) REVERT: b 232 THR cc_start: 0.9048 (OUTLIER) cc_final: 0.8691 (p) REVERT: b 266 ILE cc_start: 0.6817 (OUTLIER) cc_final: 0.6330 (tt) REVERT: b 297 GLN cc_start: 0.7589 (OUTLIER) cc_final: 0.7111 (mt0) REVERT: c 232 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8642 (p) REVERT: c 266 ILE cc_start: 0.7208 (OUTLIER) cc_final: 0.6729 (tt) REVERT: c 323 MET cc_start: 0.7093 (mmm) cc_final: 0.6452 (tmm) REVERT: c 337 LYS cc_start: 0.8763 (ptmt) cc_final: 0.8461 (pttt) REVERT: d 142 VAL cc_start: 0.9737 (OUTLIER) cc_final: 0.9485 (m) REVERT: d 191 ASN cc_start: 0.8527 (t0) cc_final: 0.8005 (t0) REVERT: d 232 THR cc_start: 0.9056 (OUTLIER) cc_final: 0.8694 (p) REVERT: d 266 ILE cc_start: 0.7069 (OUTLIER) cc_final: 0.6459 (tt) REVERT: d 299 PHE cc_start: 0.7387 (m-80) cc_final: 0.7121 (m-80) REVERT: d 323 MET cc_start: 0.6497 (OUTLIER) cc_final: 0.6072 (tmm) REVERT: d 337 LYS cc_start: 0.8943 (ptmt) cc_final: 0.8476 (pttt) REVERT: e 155 ASN cc_start: 0.8327 (p0) cc_final: 0.7691 (p0) REVERT: e 232 THR cc_start: 0.8870 (OUTLIER) cc_final: 0.8657 (p) REVERT: e 266 ILE cc_start: 0.7200 (OUTLIER) cc_final: 0.6934 (tt) REVERT: f 164 ARG cc_start: 0.8283 (mtm-85) cc_final: 0.7946 (mtt180) REVERT: f 232 THR cc_start: 0.9045 (OUTLIER) cc_final: 0.8809 (m) REVERT: f 266 ILE cc_start: 0.7086 (OUTLIER) cc_final: 0.6631 (tt) REVERT: f 323 MET cc_start: 0.6097 (OUTLIER) cc_final: 0.5684 (tmm) REVERT: f 335 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.7923 (mtmt) REVERT: f 337 LYS cc_start: 0.8790 (ptmt) cc_final: 0.8437 (pttp) REVERT: g 104 SER cc_start: 0.8958 (p) cc_final: 0.8661 (t) REVERT: g 142 VAL cc_start: 0.9717 (OUTLIER) cc_final: 0.9474 (m) REVERT: g 232 THR cc_start: 0.8941 (OUTLIER) cc_final: 0.8669 (p) REVERT: g 297 GLN cc_start: 0.7575 (OUTLIER) cc_final: 0.7080 (mt0) REVERT: g 361 PHE cc_start: 0.8627 (p90) cc_final: 0.8424 (p90) REVERT: h 232 THR cc_start: 0.8999 (OUTLIER) cc_final: 0.8624 (p) REVERT: h 266 ILE cc_start: 0.7214 (OUTLIER) cc_final: 0.6758 (tt) REVERT: h 323 MET cc_start: 0.6691 (OUTLIER) cc_final: 0.6307 (tmm) REVERT: i 142 VAL cc_start: 0.9739 (OUTLIER) cc_final: 0.9489 (m) REVERT: i 191 ASN cc_start: 0.8504 (t0) cc_final: 0.8102 (t0) REVERT: i 232 THR cc_start: 0.9042 (OUTLIER) cc_final: 0.8698 (p) REVERT: i 266 ILE cc_start: 0.7038 (OUTLIER) cc_final: 0.6431 (tt) REVERT: i 323 MET cc_start: 0.6545 (tmm) cc_final: 0.6071 (tmm) REVERT: j 142 VAL cc_start: 0.9738 (OUTLIER) cc_final: 0.9487 (m) REVERT: j 191 ASN cc_start: 0.8526 (t0) cc_final: 0.8122 (t0) REVERT: j 232 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8686 (p) REVERT: j 266 ILE cc_start: 0.7099 (OUTLIER) cc_final: 0.6470 (tt) REVERT: j 333 PHE cc_start: 0.8677 (p90) cc_final: 0.8297 (p90) REVERT: j 337 LYS cc_start: 0.8905 (ptmt) cc_final: 0.8698 (ptmt) REVERT: k 155 ASN cc_start: 0.8328 (p0) cc_final: 0.7700 (p0) REVERT: k 232 THR cc_start: 0.8877 (OUTLIER) cc_final: 0.8646 (p) REVERT: k 266 ILE cc_start: 0.7111 (OUTLIER) cc_final: 0.6871 (tt) REVERT: l 164 ARG cc_start: 0.8280 (mtm-85) cc_final: 0.7938 (mtt180) REVERT: l 266 ILE cc_start: 0.7067 (OUTLIER) cc_final: 0.6602 (tt) REVERT: l 323 MET cc_start: 0.6045 (OUTLIER) cc_final: 0.5648 (tmm) REVERT: l 335 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7837 (mtmt) REVERT: l 337 LYS cc_start: 0.8822 (ptmt) cc_final: 0.8468 (pttp) REVERT: m 104 SER cc_start: 0.8984 (p) cc_final: 0.8688 (t) REVERT: m 142 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9478 (m) REVERT: m 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8697 (p) REVERT: m 266 ILE cc_start: 0.6856 (OUTLIER) cc_final: 0.6402 (tt) REVERT: m 297 GLN cc_start: 0.7551 (OUTLIER) cc_final: 0.7037 (mt0) REVERT: n 232 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8636 (p) REVERT: n 266 ILE cc_start: 0.7246 (OUTLIER) cc_final: 0.6762 (tt) REVERT: n 323 MET cc_start: 0.7076 (mmm) cc_final: 0.6526 (tmm) REVERT: o 232 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8621 (p) REVERT: o 266 ILE cc_start: 0.7199 (OUTLIER) cc_final: 0.6743 (tt) REVERT: o 323 MET cc_start: 0.6688 (OUTLIER) cc_final: 0.6385 (tmm) REVERT: p 142 VAL cc_start: 0.9740 (OUTLIER) cc_final: 0.9491 (m) REVERT: p 191 ASN cc_start: 0.8510 (t0) cc_final: 0.8119 (t0) REVERT: p 232 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8700 (p) REVERT: p 266 ILE cc_start: 0.7157 (OUTLIER) cc_final: 0.6546 (tt) REVERT: p 323 MET cc_start: 0.6552 (tmm) cc_final: 0.6079 (tmm) REVERT: p 337 LYS cc_start: 0.8912 (ptmt) cc_final: 0.8437 (pttt) REVERT: q 155 ASN cc_start: 0.8352 (p0) cc_final: 0.7732 (p0) REVERT: q 232 THR cc_start: 0.8875 (OUTLIER) cc_final: 0.8637 (p) REVERT: q 266 ILE cc_start: 0.7205 (OUTLIER) cc_final: 0.6937 (tt) REVERT: r 164 ARG cc_start: 0.8362 (mtm-85) cc_final: 0.7948 (mtt180) REVERT: r 232 THR cc_start: 0.9052 (OUTLIER) cc_final: 0.8786 (m) REVERT: r 266 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6678 (tt) REVERT: r 323 MET cc_start: 0.6166 (OUTLIER) cc_final: 0.5753 (tmm) REVERT: r 337 LYS cc_start: 0.8802 (ptmt) cc_final: 0.8447 (pttp) REVERT: s 104 SER cc_start: 0.8964 (p) cc_final: 0.8666 (t) REVERT: s 142 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9476 (m) REVERT: s 232 THR cc_start: 0.8931 (OUTLIER) cc_final: 0.8652 (p) REVERT: s 297 GLN cc_start: 0.7543 (OUTLIER) cc_final: 0.7060 (mt0) REVERT: s 323 MET cc_start: 0.7213 (mmm) cc_final: 0.6951 (tmm) REVERT: t 104 SER cc_start: 0.8957 (p) cc_final: 0.8669 (t) REVERT: t 142 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9476 (m) REVERT: t 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8694 (p) REVERT: t 266 ILE cc_start: 0.6866 (OUTLIER) cc_final: 0.6400 (tt) REVERT: t 297 GLN cc_start: 0.7519 (OUTLIER) cc_final: 0.7085 (mt0) REVERT: u 232 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8639 (p) REVERT: u 266 ILE cc_start: 0.7229 (OUTLIER) cc_final: 0.6772 (tt) REVERT: u 323 MET cc_start: 0.6772 (OUTLIER) cc_final: 0.6297 (tmm) REVERT: v 142 VAL cc_start: 0.9737 (OUTLIER) cc_final: 0.9485 (m) REVERT: v 191 ASN cc_start: 0.8541 (t0) cc_final: 0.8146 (t0) REVERT: v 232 THR cc_start: 0.9046 (OUTLIER) cc_final: 0.8684 (p) REVERT: v 266 ILE cc_start: 0.7082 (OUTLIER) cc_final: 0.6452 (tt) REVERT: v 323 MET cc_start: 0.6447 (OUTLIER) cc_final: 0.6199 (tmm) REVERT: v 337 LYS cc_start: 0.8907 (ptmt) cc_final: 0.8699 (ptmt) REVERT: w 155 ASN cc_start: 0.8325 (p0) cc_final: 0.7692 (p0) REVERT: w 232 THR cc_start: 0.8875 (OUTLIER) cc_final: 0.8650 (p) REVERT: w 266 ILE cc_start: 0.7151 (OUTLIER) cc_final: 0.6891 (tt) REVERT: x 164 ARG cc_start: 0.8283 (mtm-85) cc_final: 0.7941 (mtt180) REVERT: x 266 ILE cc_start: 0.7068 (OUTLIER) cc_final: 0.6611 (tt) REVERT: x 323 MET cc_start: 0.6051 (OUTLIER) cc_final: 0.5658 (tmm) REVERT: x 335 LYS cc_start: 0.8330 (OUTLIER) cc_final: 0.7860 (mtmt) REVERT: x 337 LYS cc_start: 0.8822 (ptmt) cc_final: 0.8470 (pttp) outliers start: 544 outliers final: 288 residues processed: 1510 average time/residue: 1.1991 time to fit residues: 3159.7063 Evaluate side-chains 1406 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 945 time to evaluate : 11.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 225 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 316 GLU Chi-restraints excluded: chain A residue 323 MET Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 100 LEU Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 232 THR Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 337 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 100 LEU Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain H residue 126 VAL Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 66 ILE Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain J residue 316 GLU Chi-restraints excluded: chain J residue 323 MET Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 225 GLU Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 323 MET Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 232 THR Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 66 ILE Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 266 ILE Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 323 MET Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 142 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 232 THR Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 266 ILE Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain S residue 337 LYS Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 216 VAL Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 278 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain V residue 88 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain W residue 316 GLU Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 100 LEU Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 142 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 142 VAL Chi-restraints excluded: chain Y residue 232 THR Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 142 VAL Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 316 GLU Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 142 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 142 VAL Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 225 GLU Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 232 THR Chi-restraints excluded: chain 6 residue 266 ILE Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 126 VAL Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 216 VAL Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 66 ILE Chi-restraints excluded: chain 8 residue 88 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 323 MET Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 142 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 232 THR Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 278 THR Chi-restraints excluded: chain 9 residue 286 THR Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 142 VAL Chi-restraints excluded: chain a residue 232 THR Chi-restraints excluded: chain a residue 266 ILE Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 126 VAL Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 316 GLU Chi-restraints excluded: chain d residue 323 MET Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 142 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 142 VAL Chi-restraints excluded: chain f residue 232 THR Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 66 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 323 MET Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 316 GLU Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 142 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain l residue 142 VAL Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain l residue 335 LYS Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 225 GLU Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 278 THR Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 66 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 305 ILE Chi-restraints excluded: chain o residue 323 MET Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 316 GLU Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 142 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 305 ILE Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 126 VAL Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 142 VAL Chi-restraints excluded: chain s residue 216 VAL Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 126 VAL Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 142 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 225 GLU Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 316 GLU Chi-restraints excluded: chain v residue 323 MET Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 142 VAL Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1679 optimal weight: 9.9990 chunk 196 optimal weight: 7.9990 chunk 992 optimal weight: 9.9990 chunk 1271 optimal weight: 8.9990 chunk 985 optimal weight: 8.9990 chunk 1466 optimal weight: 20.0000 chunk 972 optimal weight: 1.9990 chunk 1734 optimal weight: 0.0670 chunk 1085 optimal weight: 3.9990 chunk 1057 optimal weight: 2.9990 chunk 800 optimal weight: 20.0000 overall best weight: 3.4126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 191 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 191 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 191 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 191 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 191 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 191 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 191 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 191 ASN ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8420 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 142560 Z= 0.314 Angle : 0.539 15.992 195000 Z= 0.287 Chirality : 0.047 0.153 23760 Planarity : 0.004 0.033 24900 Dihedral : 4.874 22.745 19272 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 10.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.31 % Favored : 93.69 % Rotamer: Outliers : 3.82 % Allowed : 12.05 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -2.16 (0.06), residues: 18060 helix: -1.90 (0.12), residues: 1440 sheet: -1.19 (0.06), residues: 7560 loop : -1.47 (0.06), residues: 9060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP X 122 PHE 0.040 0.002 PHE l 177 TYR 0.012 0.001 TYR 2 144 ARG 0.004 0.001 ARG T 258 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1587 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 973 time to evaluate : 12.144 Fit side-chains REVERT: A 142 VAL cc_start: 0.9750 (OUTLIER) cc_final: 0.9483 (m) REVERT: A 191 ASN cc_start: 0.8572 (t0) cc_final: 0.8053 (t0) REVERT: A 232 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8736 (p) REVERT: A 266 ILE cc_start: 0.7076 (OUTLIER) cc_final: 0.6474 (tt) REVERT: A 299 PHE cc_start: 0.7541 (m-80) cc_final: 0.7284 (m-80) REVERT: A 323 MET cc_start: 0.6553 (OUTLIER) cc_final: 0.6133 (tmm) REVERT: A 337 LYS cc_start: 0.8917 (ptmt) cc_final: 0.8463 (pttt) REVERT: B 155 ASN cc_start: 0.8369 (p0) cc_final: 0.7740 (p0) REVERT: B 232 THR cc_start: 0.8905 (OUTLIER) cc_final: 0.8700 (p) REVERT: B 266 ILE cc_start: 0.7127 (OUTLIER) cc_final: 0.6881 (tt) REVERT: C 232 THR cc_start: 0.9069 (OUTLIER) cc_final: 0.8802 (m) REVERT: C 266 ILE cc_start: 0.7080 (OUTLIER) cc_final: 0.6684 (tt) REVERT: C 323 MET cc_start: 0.6104 (OUTLIER) cc_final: 0.5797 (tmm) REVERT: C 335 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.7908 (mtmt) REVERT: D 104 SER cc_start: 0.9035 (p) cc_final: 0.8710 (t) REVERT: D 142 VAL cc_start: 0.9722 (OUTLIER) cc_final: 0.9466 (m) REVERT: D 232 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8750 (p) REVERT: D 297 GLN cc_start: 0.7571 (OUTLIER) cc_final: 0.7123 (mt0) REVERT: D 323 MET cc_start: 0.7241 (mmm) cc_final: 0.6966 (tmm) REVERT: E 232 THR cc_start: 0.9009 (OUTLIER) cc_final: 0.8628 (p) REVERT: E 266 ILE cc_start: 0.7213 (OUTLIER) cc_final: 0.6777 (tt) REVERT: E 323 MET cc_start: 0.7053 (mmm) cc_final: 0.6482 (tmm) REVERT: F 155 ASN cc_start: 0.8367 (p0) cc_final: 0.7735 (p0) REVERT: F 232 THR cc_start: 0.8927 (OUTLIER) cc_final: 0.8680 (p) REVERT: F 266 ILE cc_start: 0.7129 (OUTLIER) cc_final: 0.6883 (tt) REVERT: G 232 THR cc_start: 0.9057 (OUTLIER) cc_final: 0.8781 (m) REVERT: G 266 ILE cc_start: 0.7110 (OUTLIER) cc_final: 0.6706 (tt) REVERT: G 323 MET cc_start: 0.6129 (OUTLIER) cc_final: 0.5810 (tmm) REVERT: G 335 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7854 (mtmt) REVERT: H 104 SER cc_start: 0.9024 (p) cc_final: 0.8718 (t) REVERT: H 142 VAL cc_start: 0.9727 (OUTLIER) cc_final: 0.9478 (m) REVERT: H 232 THR cc_start: 0.9002 (OUTLIER) cc_final: 0.8743 (p) REVERT: H 297 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.7173 (mt0) REVERT: I 232 THR cc_start: 0.9012 (OUTLIER) cc_final: 0.8631 (p) REVERT: I 266 ILE cc_start: 0.7207 (OUTLIER) cc_final: 0.6799 (tt) REVERT: I 323 MET cc_start: 0.7023 (mmm) cc_final: 0.6442 (tmm) REVERT: J 142 VAL cc_start: 0.9751 (OUTLIER) cc_final: 0.9479 (m) REVERT: J 191 ASN cc_start: 0.8559 (t0) cc_final: 0.8030 (t0) REVERT: J 232 THR cc_start: 0.9072 (OUTLIER) cc_final: 0.8722 (p) REVERT: J 266 ILE cc_start: 0.7086 (OUTLIER) cc_final: 0.6469 (tt) REVERT: J 299 PHE cc_start: 0.7542 (m-80) cc_final: 0.7279 (m-80) REVERT: J 323 MET cc_start: 0.6532 (OUTLIER) cc_final: 0.6141 (tmm) REVERT: J 337 LYS cc_start: 0.8931 (ptmt) cc_final: 0.8480 (pttt) REVERT: K 104 SER cc_start: 0.9035 (p) cc_final: 0.8715 (t) REVERT: K 142 VAL cc_start: 0.9729 (OUTLIER) cc_final: 0.9484 (m) REVERT: K 232 THR cc_start: 0.9084 (OUTLIER) cc_final: 0.8737 (p) REVERT: K 266 ILE cc_start: 0.6823 (OUTLIER) cc_final: 0.6358 (tt) REVERT: K 297 GLN cc_start: 0.7633 (OUTLIER) cc_final: 0.7244 (mt0) REVERT: K 306 TYR cc_start: 0.7347 (t80) cc_final: 0.6988 (t80) REVERT: L 232 THR cc_start: 0.8997 (OUTLIER) cc_final: 0.8629 (p) REVERT: L 266 ILE cc_start: 0.7191 (OUTLIER) cc_final: 0.6753 (tt) REVERT: L 323 MET cc_start: 0.7258 (mmm) cc_final: 0.6614 (tmm) REVERT: M 142 VAL cc_start: 0.9750 (OUTLIER) cc_final: 0.9480 (m) REVERT: M 191 ASN cc_start: 0.8568 (t0) cc_final: 0.8070 (t0) REVERT: M 232 THR cc_start: 0.9035 (OUTLIER) cc_final: 0.8703 (p) REVERT: M 266 ILE cc_start: 0.7070 (OUTLIER) cc_final: 0.6464 (tt) REVERT: M 299 PHE cc_start: 0.7631 (m-80) cc_final: 0.7089 (m-80) REVERT: M 323 MET cc_start: 0.6515 (OUTLIER) cc_final: 0.6150 (tmm) REVERT: M 337 LYS cc_start: 0.8928 (ptmt) cc_final: 0.8477 (pttt) REVERT: N 232 THR cc_start: 0.8902 (OUTLIER) cc_final: 0.8701 (p) REVERT: N 266 ILE cc_start: 0.7126 (OUTLIER) cc_final: 0.6906 (tt) REVERT: O 232 THR cc_start: 0.9080 (OUTLIER) cc_final: 0.8859 (m) REVERT: O 266 ILE cc_start: 0.7019 (OUTLIER) cc_final: 0.6581 (tt) REVERT: O 323 MET cc_start: 0.6062 (OUTLIER) cc_final: 0.5660 (tmm) REVERT: O 335 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7895 (mtmt) REVERT: O 337 LYS cc_start: 0.8783 (ptmt) cc_final: 0.8440 (pttp) REVERT: P 232 THR cc_start: 0.8994 (OUTLIER) cc_final: 0.8619 (p) REVERT: P 266 ILE cc_start: 0.7136 (OUTLIER) cc_final: 0.6695 (tt) REVERT: P 323 MET cc_start: 0.7130 (mmm) cc_final: 0.6527 (tmm) REVERT: Q 142 VAL cc_start: 0.9749 (OUTLIER) cc_final: 0.9481 (m) REVERT: Q 191 ASN cc_start: 0.8566 (t0) cc_final: 0.8067 (t0) REVERT: Q 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8704 (p) REVERT: Q 299 PHE cc_start: 0.7617 (m-80) cc_final: 0.7081 (m-80) REVERT: Q 323 MET cc_start: 0.6578 (OUTLIER) cc_final: 0.6244 (tmm) REVERT: Q 337 LYS cc_start: 0.8936 (ptmt) cc_final: 0.8486 (pttt) REVERT: R 266 ILE cc_start: 0.7143 (OUTLIER) cc_final: 0.6904 (tt) REVERT: S 232 THR cc_start: 0.9069 (OUTLIER) cc_final: 0.8790 (m) REVERT: S 323 MET cc_start: 0.6096 (OUTLIER) cc_final: 0.5803 (tmm) REVERT: S 335 LYS cc_start: 0.8373 (OUTLIER) cc_final: 0.7899 (mtmt) REVERT: T 104 SER cc_start: 0.9034 (p) cc_final: 0.8711 (t) REVERT: T 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9483 (m) REVERT: T 232 THR cc_start: 0.9083 (OUTLIER) cc_final: 0.8730 (p) REVERT: T 266 ILE cc_start: 0.6835 (OUTLIER) cc_final: 0.6368 (tt) REVERT: T 297 GLN cc_start: 0.7677 (OUTLIER) cc_final: 0.7279 (mt0) REVERT: U 104 SER cc_start: 0.9035 (p) cc_final: 0.8695 (t) REVERT: U 142 VAL cc_start: 0.9723 (OUTLIER) cc_final: 0.9468 (m) REVERT: U 232 THR cc_start: 0.9009 (OUTLIER) cc_final: 0.8754 (p) REVERT: U 297 GLN cc_start: 0.7670 (OUTLIER) cc_final: 0.7278 (mt0) REVERT: V 232 THR cc_start: 0.9015 (OUTLIER) cc_final: 0.8635 (p) REVERT: V 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6690 (tt) REVERT: V 323 MET cc_start: 0.7118 (mmm) cc_final: 0.6490 (tmm) REVERT: W 142 VAL cc_start: 0.9751 (OUTLIER) cc_final: 0.9480 (m) REVERT: W 191 ASN cc_start: 0.8551 (t0) cc_final: 0.8023 (t0) REVERT: W 232 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8694 (p) REVERT: W 266 ILE cc_start: 0.7073 (OUTLIER) cc_final: 0.6469 (tt) REVERT: W 299 PHE cc_start: 0.7541 (m-80) cc_final: 0.7295 (m-80) REVERT: W 323 MET cc_start: 0.6550 (OUTLIER) cc_final: 0.6132 (tmm) REVERT: W 337 LYS cc_start: 0.8916 (ptmt) cc_final: 0.8454 (pttt) REVERT: X 155 ASN cc_start: 0.8364 (p0) cc_final: 0.7770 (p0) REVERT: X 232 THR cc_start: 0.8925 (OUTLIER) cc_final: 0.8681 (p) REVERT: X 266 ILE cc_start: 0.7216 (OUTLIER) cc_final: 0.6960 (tt) REVERT: Y 164 ARG cc_start: 0.8364 (mtm-85) cc_final: 0.7952 (mtt180) REVERT: Y 232 THR cc_start: 0.9035 (OUTLIER) cc_final: 0.8780 (m) REVERT: Y 266 ILE cc_start: 0.7099 (OUTLIER) cc_final: 0.6699 (tt) REVERT: Y 323 MET cc_start: 0.6058 (OUTLIER) cc_final: 0.5760 (tmm) REVERT: Y 335 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7902 (mtmt) REVERT: Y 337 LYS cc_start: 0.8786 (ptmt) cc_final: 0.8437 (pttp) REVERT: Z 232 THR cc_start: 0.9019 (OUTLIER) cc_final: 0.8644 (p) REVERT: Z 266 ILE cc_start: 0.7234 (OUTLIER) cc_final: 0.6830 (tt) REVERT: Z 323 MET cc_start: 0.6531 (OUTLIER) cc_final: 0.6172 (tmm) REVERT: 0 142 VAL cc_start: 0.9752 (OUTLIER) cc_final: 0.9478 (m) REVERT: 0 191 ASN cc_start: 0.8575 (t0) cc_final: 0.8059 (t0) REVERT: 0 232 THR cc_start: 0.9060 (OUTLIER) cc_final: 0.8716 (p) REVERT: 0 266 ILE cc_start: 0.7099 (OUTLIER) cc_final: 0.6492 (tt) REVERT: 0 337 LYS cc_start: 0.8924 (ptmt) cc_final: 0.8468 (pttt) REVERT: 1 155 ASN cc_start: 0.8366 (p0) cc_final: 0.7741 (p0) REVERT: 1 232 THR cc_start: 0.8926 (OUTLIER) cc_final: 0.8679 (p) REVERT: 1 266 ILE cc_start: 0.7155 (OUTLIER) cc_final: 0.6905 (tt) REVERT: 2 266 ILE cc_start: 0.7000 (OUTLIER) cc_final: 0.6561 (tt) REVERT: 2 323 MET cc_start: 0.6070 (OUTLIER) cc_final: 0.5752 (tmm) REVERT: 2 335 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.7882 (mtmt) REVERT: 3 104 SER cc_start: 0.9030 (p) cc_final: 0.8717 (t) REVERT: 3 142 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9467 (m) REVERT: 3 232 THR cc_start: 0.9079 (OUTLIER) cc_final: 0.8726 (p) REVERT: 3 266 ILE cc_start: 0.6811 (OUTLIER) cc_final: 0.6370 (tt) REVERT: 3 297 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7088 (mt0) REVERT: 4 142 VAL cc_start: 0.9749 (OUTLIER) cc_final: 0.9486 (m) REVERT: 4 191 ASN cc_start: 0.8550 (t0) cc_final: 0.8033 (t0) REVERT: 4 232 THR cc_start: 0.9016 (OUTLIER) cc_final: 0.8703 (p) REVERT: 4 266 ILE cc_start: 0.7048 (OUTLIER) cc_final: 0.6435 (tt) REVERT: 4 323 MET cc_start: 0.6631 (tmm) cc_final: 0.6266 (tmm) REVERT: 5 155 ASN cc_start: 0.8361 (p0) cc_final: 0.7736 (p0) REVERT: 5 232 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8690 (p) REVERT: 5 266 ILE cc_start: 0.7097 (OUTLIER) cc_final: 0.6877 (tt) REVERT: 6 232 THR cc_start: 0.9054 (OUTLIER) cc_final: 0.8806 (m) REVERT: 6 266 ILE cc_start: 0.7089 (OUTLIER) cc_final: 0.6703 (tt) REVERT: 6 323 MET cc_start: 0.6075 (OUTLIER) cc_final: 0.5698 (tmm) REVERT: 6 335 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7837 (mtmt) REVERT: 6 337 LYS cc_start: 0.8794 (ptmt) cc_final: 0.8449 (pttp) REVERT: 7 104 SER cc_start: 0.9033 (p) cc_final: 0.8719 (t) REVERT: 7 142 VAL cc_start: 0.9728 (OUTLIER) cc_final: 0.9478 (m) REVERT: 7 232 THR cc_start: 0.9021 (OUTLIER) cc_final: 0.8767 (p) REVERT: 7 297 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7076 (mt0) REVERT: 7 306 TYR cc_start: 0.7441 (t80) cc_final: 0.7156 (t80) REVERT: 7 323 MET cc_start: 0.7271 (mmm) cc_final: 0.6937 (tmm) REVERT: 8 232 THR cc_start: 0.9010 (OUTLIER) cc_final: 0.8628 (p) REVERT: 8 266 ILE cc_start: 0.7267 (OUTLIER) cc_final: 0.6919 (tt) REVERT: 9 232 THR cc_start: 0.8902 (OUTLIER) cc_final: 0.8700 (p) REVERT: 9 266 ILE cc_start: 0.7087 (OUTLIER) cc_final: 0.6858 (tt) REVERT: a 164 ARG cc_start: 0.8326 (mtm-85) cc_final: 0.8006 (mtt180) REVERT: a 232 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8850 (m) REVERT: a 323 MET cc_start: 0.6078 (OUTLIER) cc_final: 0.5788 (tmm) REVERT: a 335 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7870 (mtmt) REVERT: b 104 SER cc_start: 0.9038 (p) cc_final: 0.8713 (t) REVERT: b 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9482 (m) REVERT: b 232 THR cc_start: 0.9093 (OUTLIER) cc_final: 0.8745 (p) REVERT: b 266 ILE cc_start: 0.6757 (OUTLIER) cc_final: 0.6309 (tt) REVERT: b 297 GLN cc_start: 0.7667 (OUTLIER) cc_final: 0.7267 (mt0) REVERT: c 232 THR cc_start: 0.8999 (OUTLIER) cc_final: 0.8634 (p) REVERT: c 266 ILE cc_start: 0.7156 (OUTLIER) cc_final: 0.6717 (tt) REVERT: c 323 MET cc_start: 0.7109 (mmm) cc_final: 0.6488 (tmm) REVERT: d 142 VAL cc_start: 0.9750 (OUTLIER) cc_final: 0.9481 (m) REVERT: d 191 ASN cc_start: 0.8570 (t0) cc_final: 0.8070 (t0) REVERT: d 232 THR cc_start: 0.9037 (OUTLIER) cc_final: 0.8703 (p) REVERT: d 266 ILE cc_start: 0.7086 (OUTLIER) cc_final: 0.6483 (tt) REVERT: d 299 PHE cc_start: 0.7630 (m-80) cc_final: 0.7091 (m-80) REVERT: d 323 MET cc_start: 0.6592 (OUTLIER) cc_final: 0.6250 (tmm) REVERT: d 337 LYS cc_start: 0.8937 (ptmt) cc_final: 0.8486 (pttt) REVERT: e 155 ASN cc_start: 0.8363 (p0) cc_final: 0.7733 (p0) REVERT: e 232 THR cc_start: 0.8929 (OUTLIER) cc_final: 0.8689 (p) REVERT: e 266 ILE cc_start: 0.7141 (OUTLIER) cc_final: 0.6901 (tt) REVERT: f 232 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8844 (m) REVERT: f 266 ILE cc_start: 0.7022 (OUTLIER) cc_final: 0.6580 (tt) REVERT: f 323 MET cc_start: 0.6131 (OUTLIER) cc_final: 0.5704 (tmm) REVERT: f 335 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.7862 (mtmt) REVERT: f 337 LYS cc_start: 0.8798 (ptmt) cc_final: 0.8442 (pttp) REVERT: g 104 SER cc_start: 0.9036 (p) cc_final: 0.8709 (t) REVERT: g 142 VAL cc_start: 0.9720 (OUTLIER) cc_final: 0.9466 (m) REVERT: g 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8761 (p) REVERT: g 297 GLN cc_start: 0.7591 (OUTLIER) cc_final: 0.7090 (mt0) REVERT: h 232 THR cc_start: 0.9011 (OUTLIER) cc_final: 0.8632 (p) REVERT: h 266 ILE cc_start: 0.7242 (OUTLIER) cc_final: 0.6840 (tt) REVERT: i 142 VAL cc_start: 0.9752 (OUTLIER) cc_final: 0.9484 (m) REVERT: i 191 ASN cc_start: 0.8539 (t0) cc_final: 0.8027 (t0) REVERT: i 232 THR cc_start: 0.9016 (OUTLIER) cc_final: 0.8702 (p) REVERT: i 258 ARG cc_start: 0.8153 (ptm-80) cc_final: 0.7640 (ptm-80) REVERT: i 266 ILE cc_start: 0.7060 (OUTLIER) cc_final: 0.6447 (tt) REVERT: i 323 MET cc_start: 0.6629 (tmm) cc_final: 0.6263 (tmm) REVERT: j 142 VAL cc_start: 0.9752 (OUTLIER) cc_final: 0.9479 (m) REVERT: j 191 ASN cc_start: 0.8569 (t0) cc_final: 0.8054 (t0) REVERT: j 232 THR cc_start: 0.9028 (OUTLIER) cc_final: 0.8696 (p) REVERT: j 266 ILE cc_start: 0.7102 (OUTLIER) cc_final: 0.6497 (tt) REVERT: j 337 LYS cc_start: 0.8924 (ptmt) cc_final: 0.8717 (ptmt) REVERT: k 155 ASN cc_start: 0.8368 (p0) cc_final: 0.7741 (p0) REVERT: k 232 THR cc_start: 0.8927 (OUTLIER) cc_final: 0.8681 (p) REVERT: k 266 ILE cc_start: 0.7105 (OUTLIER) cc_final: 0.6873 (tt) REVERT: l 266 ILE cc_start: 0.7053 (OUTLIER) cc_final: 0.6614 (tt) REVERT: l 323 MET cc_start: 0.6086 (OUTLIER) cc_final: 0.5675 (tmm) REVERT: l 335 LYS cc_start: 0.8350 (OUTLIER) cc_final: 0.7848 (mtmt) REVERT: l 337 LYS cc_start: 0.8801 (ptmt) cc_final: 0.8450 (pttp) REVERT: m 104 SER cc_start: 0.9037 (p) cc_final: 0.8724 (t) REVERT: m 142 VAL cc_start: 0.9719 (OUTLIER) cc_final: 0.9467 (m) REVERT: m 232 THR cc_start: 0.9078 (OUTLIER) cc_final: 0.8745 (p) REVERT: m 266 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6437 (tt) REVERT: m 297 GLN cc_start: 0.7593 (OUTLIER) cc_final: 0.7142 (mt0) REVERT: n 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8642 (p) REVERT: n 266 ILE cc_start: 0.7247 (OUTLIER) cc_final: 0.6846 (tt) REVERT: n 323 MET cc_start: 0.7070 (mmm) cc_final: 0.6506 (tmm) REVERT: o 232 THR cc_start: 0.9005 (OUTLIER) cc_final: 0.8623 (p) REVERT: o 266 ILE cc_start: 0.7228 (OUTLIER) cc_final: 0.6823 (tt) REVERT: p 142 VAL cc_start: 0.9750 (OUTLIER) cc_final: 0.9488 (m) REVERT: p 191 ASN cc_start: 0.8535 (t0) cc_final: 0.8025 (t0) REVERT: p 232 THR cc_start: 0.9020 (OUTLIER) cc_final: 0.8700 (p) REVERT: p 266 ILE cc_start: 0.7055 (OUTLIER) cc_final: 0.6439 (tt) REVERT: p 323 MET cc_start: 0.6625 (tmm) cc_final: 0.6254 (tmm) REVERT: p 337 LYS cc_start: 0.8923 (ptmt) cc_final: 0.8459 (pttt) REVERT: q 155 ASN cc_start: 0.8341 (p0) cc_final: 0.7710 (p0) REVERT: q 232 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8706 (p) REVERT: q 266 ILE cc_start: 0.7158 (OUTLIER) cc_final: 0.6917 (tt) REVERT: r 164 ARG cc_start: 0.8366 (mtm-85) cc_final: 0.7954 (mtt180) REVERT: r 232 THR cc_start: 0.9055 (OUTLIER) cc_final: 0.8786 (m) REVERT: r 266 ILE cc_start: 0.7078 (OUTLIER) cc_final: 0.6652 (tt) REVERT: r 323 MET cc_start: 0.6042 (OUTLIER) cc_final: 0.5673 (tmm) REVERT: r 335 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7874 (mtmt) REVERT: r 337 LYS cc_start: 0.8800 (ptmt) cc_final: 0.8451 (pttp) REVERT: s 104 SER cc_start: 0.9042 (p) cc_final: 0.8710 (t) REVERT: s 142 VAL cc_start: 0.9721 (OUTLIER) cc_final: 0.9468 (m) REVERT: s 232 THR cc_start: 0.9002 (OUTLIER) cc_final: 0.8748 (p) REVERT: s 297 GLN cc_start: 0.7563 (OUTLIER) cc_final: 0.7032 (mt0) REVERT: s 323 MET cc_start: 0.7246 (mmm) cc_final: 0.6993 (tmm) REVERT: t 104 SER cc_start: 0.9036 (p) cc_final: 0.8715 (t) REVERT: t 142 VAL cc_start: 0.9718 (OUTLIER) cc_final: 0.9466 (m) REVERT: t 232 THR cc_start: 0.9076 (OUTLIER) cc_final: 0.8739 (p) REVERT: t 266 ILE cc_start: 0.6901 (OUTLIER) cc_final: 0.6436 (tt) REVERT: t 297 GLN cc_start: 0.7502 (OUTLIER) cc_final: 0.7050 (mt0) REVERT: u 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8642 (p) REVERT: u 266 ILE cc_start: 0.7240 (OUTLIER) cc_final: 0.6836 (tt) REVERT: u 323 MET cc_start: 0.6647 (OUTLIER) cc_final: 0.6225 (tmm) REVERT: v 142 VAL cc_start: 0.9751 (OUTLIER) cc_final: 0.9479 (m) REVERT: v 191 ASN cc_start: 0.8569 (t0) cc_final: 0.8058 (t0) REVERT: v 232 THR cc_start: 0.9028 (OUTLIER) cc_final: 0.8694 (p) REVERT: v 266 ILE cc_start: 0.7086 (OUTLIER) cc_final: 0.6478 (tt) REVERT: v 337 LYS cc_start: 0.8922 (ptmt) cc_final: 0.8469 (pttt) REVERT: w 155 ASN cc_start: 0.8362 (p0) cc_final: 0.7735 (p0) REVERT: w 232 THR cc_start: 0.8924 (OUTLIER) cc_final: 0.8677 (p) REVERT: w 266 ILE cc_start: 0.7140 (OUTLIER) cc_final: 0.6891 (tt) REVERT: x 266 ILE cc_start: 0.7004 (OUTLIER) cc_final: 0.6569 (tt) REVERT: x 323 MET cc_start: 0.6081 (OUTLIER) cc_final: 0.5669 (tmm) REVERT: x 335 LYS cc_start: 0.8302 (OUTLIER) cc_final: 0.7880 (mtmt) REVERT: x 337 LYS cc_start: 0.8805 (ptmt) cc_final: 0.8448 (pttp) outliers start: 614 outliers final: 365 residues processed: 1476 average time/residue: 1.2011 time to fit residues: 3095.4302 Evaluate side-chains 1477 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 937 time to evaluate : 11.954 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 216 VAL Chi-restraints excluded: chain A residue 225 GLU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 316 GLU Chi-restraints excluded: chain A residue 323 MET Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 100 LEU Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 225 GLU Chi-restraints excluded: chain B residue 232 THR Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 286 THR Chi-restraints excluded: chain B residue 327 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 142 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 266 ILE Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 225 GLU Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 100 LEU Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 225 GLU Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 327 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 142 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain G residue 335 LYS Chi-restraints excluded: chain H residue 126 VAL Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 225 GLU Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 66 ILE Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 286 THR Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 216 VAL Chi-restraints excluded: chain J residue 225 GLU Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain J residue 279 VAL Chi-restraints excluded: chain J residue 316 GLU Chi-restraints excluded: chain J residue 323 MET Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 225 GLU Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 286 THR Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 216 VAL Chi-restraints excluded: chain M residue 225 GLU Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 279 VAL Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 323 MET Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 225 GLU Chi-restraints excluded: chain N residue 232 THR Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain N residue 327 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 142 VAL Chi-restraints excluded: chain O residue 232 THR Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 286 THR Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 216 VAL Chi-restraints excluded: chain Q residue 225 GLU Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 279 VAL Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 323 MET Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 142 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 225 GLU Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 286 THR Chi-restraints excluded: chain R residue 327 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 142 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain S residue 335 LYS Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 142 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 225 GLU Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 126 VAL Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 216 VAL Chi-restraints excluded: chain U residue 225 GLU Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 278 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain V residue 88 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain W residue 279 VAL Chi-restraints excluded: chain W residue 316 GLU Chi-restraints excluded: chain W residue 323 MET Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 100 LEU Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 142 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 286 THR Chi-restraints excluded: chain X residue 327 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 142 VAL Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 232 THR Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 142 VAL Chi-restraints excluded: chain 0 residue 216 VAL Chi-restraints excluded: chain 0 residue 225 GLU Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 279 VAL Chi-restraints excluded: chain 0 residue 316 GLU Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 142 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 225 GLU Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 286 THR Chi-restraints excluded: chain 1 residue 327 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 142 VAL Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 225 GLU Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 278 THR Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 216 VAL Chi-restraints excluded: chain 4 residue 225 GLU Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 279 VAL Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 100 LEU Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 286 THR Chi-restraints excluded: chain 5 residue 327 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 142 VAL Chi-restraints excluded: chain 6 residue 232 THR Chi-restraints excluded: chain 6 residue 266 ILE Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 126 VAL Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 216 VAL Chi-restraints excluded: chain 7 residue 225 GLU Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 88 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 142 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 232 THR Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 278 THR Chi-restraints excluded: chain 9 residue 286 THR Chi-restraints excluded: chain 9 residue 327 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 142 VAL Chi-restraints excluded: chain a residue 232 THR Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 126 VAL Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 142 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 225 GLU Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 286 THR Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 216 VAL Chi-restraints excluded: chain d residue 225 GLU Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 278 THR Chi-restraints excluded: chain d residue 279 VAL Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 316 GLU Chi-restraints excluded: chain d residue 323 MET Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 100 LEU Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 142 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 286 THR Chi-restraints excluded: chain e residue 327 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 142 VAL Chi-restraints excluded: chain f residue 232 THR Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 126 VAL Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 225 GLU Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 278 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 225 GLU Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 279 VAL Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 216 VAL Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 278 THR Chi-restraints excluded: chain j residue 279 VAL Chi-restraints excluded: chain j residue 316 GLU Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 142 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 225 GLU Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 286 THR Chi-restraints excluded: chain k residue 327 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 133 VAL Chi-restraints excluded: chain l residue 142 VAL Chi-restraints excluded: chain l residue 216 VAL Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain l residue 335 LYS Chi-restraints excluded: chain m residue 126 VAL Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 225 GLU Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 278 THR Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 286 THR Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 66 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 305 ILE Chi-restraints excluded: chain o residue 355 LYS Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 225 GLU Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 279 VAL Chi-restraints excluded: chain p residue 316 GLU Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 142 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 225 GLU Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain q residue 279 VAL Chi-restraints excluded: chain q residue 286 THR Chi-restraints excluded: chain q residue 327 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 142 VAL Chi-restraints excluded: chain r residue 216 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 305 ILE Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 126 VAL Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 142 VAL Chi-restraints excluded: chain s residue 216 VAL Chi-restraints excluded: chain s residue 225 GLU Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 126 VAL Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 142 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 225 GLU Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 278 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 355 LYS Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 216 VAL Chi-restraints excluded: chain v residue 225 GLU Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 279 VAL Chi-restraints excluded: chain v residue 316 GLU Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 100 LEU Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 286 THR Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 142 VAL Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1073 optimal weight: 7.9990 chunk 692 optimal weight: 5.9990 chunk 1036 optimal weight: 10.0000 chunk 522 optimal weight: 0.7980 chunk 340 optimal weight: 0.6980 chunk 336 optimal weight: 1.9990 chunk 1102 optimal weight: 7.9990 chunk 1181 optimal weight: 0.9990 chunk 857 optimal weight: 0.7980 chunk 161 optimal weight: 5.9990 chunk 1363 optimal weight: 7.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 250 ASN ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 250 ASN ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 250 ASN ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 250 ASN ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 250 ASN ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 250 ASN ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 250 ASN ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.3492 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 142560 Z= 0.145 Angle : 0.471 11.592 195000 Z= 0.253 Chirality : 0.045 0.145 23760 Planarity : 0.004 0.034 24900 Dihedral : 4.487 19.967 19272 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.18 % Favored : 95.82 % Rotamer: Outliers : 3.18 % Allowed : 12.83 % Favored : 83.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -1.83 (0.06), residues: 18060 helix: -1.51 (0.13), residues: 1440 sheet: -0.83 (0.06), residues: 6840 loop : -1.42 (0.06), residues: 9780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP j 117 PHE 0.034 0.002 PHE l 177 TYR 0.010 0.001 TYR k 212 ARG 0.004 0.001 ARG m 258 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1603 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 512 poor density : 1091 time to evaluate : 12.146 Fit side-chains REVERT: A 142 VAL cc_start: 0.9725 (OUTLIER) cc_final: 0.9489 (m) REVERT: A 191 ASN cc_start: 0.8596 (t0) cc_final: 0.8209 (t0) REVERT: A 232 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8698 (p) REVERT: A 266 ILE cc_start: 0.7056 (OUTLIER) cc_final: 0.6445 (tt) REVERT: B 155 ASN cc_start: 0.8302 (p0) cc_final: 0.7590 (p0) REVERT: B 266 ILE cc_start: 0.7100 (OUTLIER) cc_final: 0.6846 (tt) REVERT: C 164 ARG cc_start: 0.8256 (mtm-85) cc_final: 0.7924 (mtt180) REVERT: C 232 THR cc_start: 0.8946 (OUTLIER) cc_final: 0.8716 (m) REVERT: C 323 MET cc_start: 0.5953 (OUTLIER) cc_final: 0.5607 (tmm) REVERT: C 335 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7870 (mtmt) REVERT: D 104 SER cc_start: 0.8955 (p) cc_final: 0.8713 (t) REVERT: D 142 VAL cc_start: 0.9707 (OUTLIER) cc_final: 0.9476 (m) REVERT: D 232 THR cc_start: 0.8951 (OUTLIER) cc_final: 0.8665 (p) REVERT: D 297 GLN cc_start: 0.7633 (OUTLIER) cc_final: 0.7143 (mt0) REVERT: E 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8598 (p) REVERT: E 266 ILE cc_start: 0.7183 (OUTLIER) cc_final: 0.6764 (tt) REVERT: E 323 MET cc_start: 0.7044 (mmm) cc_final: 0.6588 (tmm) REVERT: F 142 VAL cc_start: 0.9677 (OUTLIER) cc_final: 0.9468 (m) REVERT: F 155 ASN cc_start: 0.8294 (p0) cc_final: 0.7570 (p0) REVERT: F 232 THR cc_start: 0.8854 (OUTLIER) cc_final: 0.8625 (p) REVERT: F 266 ILE cc_start: 0.7098 (OUTLIER) cc_final: 0.6844 (tt) REVERT: G 164 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7923 (mtt180) REVERT: G 232 THR cc_start: 0.8974 (OUTLIER) cc_final: 0.8738 (m) REVERT: G 266 ILE cc_start: 0.7104 (OUTLIER) cc_final: 0.6697 (tt) REVERT: G 323 MET cc_start: 0.5980 (OUTLIER) cc_final: 0.5617 (tmm) REVERT: H 104 SER cc_start: 0.8947 (p) cc_final: 0.8727 (t) REVERT: H 142 VAL cc_start: 0.9715 (OUTLIER) cc_final: 0.9485 (m) REVERT: H 232 THR cc_start: 0.8946 (OUTLIER) cc_final: 0.8658 (p) REVERT: H 297 GLN cc_start: 0.7712 (OUTLIER) cc_final: 0.7282 (mt0) REVERT: I 232 THR cc_start: 0.8979 (OUTLIER) cc_final: 0.8603 (p) REVERT: I 266 ILE cc_start: 0.7201 (OUTLIER) cc_final: 0.6779 (tt) REVERT: I 323 MET cc_start: 0.6985 (mmm) cc_final: 0.6520 (tmm) REVERT: J 142 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9490 (m) REVERT: J 191 ASN cc_start: 0.8590 (t0) cc_final: 0.8168 (t0) REVERT: J 232 THR cc_start: 0.9037 (OUTLIER) cc_final: 0.8685 (p) REVERT: J 266 ILE cc_start: 0.7063 (OUTLIER) cc_final: 0.6445 (tt) REVERT: J 337 LYS cc_start: 0.8911 (ptmt) cc_final: 0.8427 (pttt) REVERT: K 104 SER cc_start: 0.8918 (p) cc_final: 0.8714 (t) REVERT: K 142 VAL cc_start: 0.9710 (OUTLIER) cc_final: 0.9477 (m) REVERT: K 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8659 (p) REVERT: K 266 ILE cc_start: 0.6930 (OUTLIER) cc_final: 0.6455 (tt) REVERT: K 297 GLN cc_start: 0.7734 (OUTLIER) cc_final: 0.7349 (mt0) REVERT: K 306 TYR cc_start: 0.7355 (t80) cc_final: 0.7112 (t80) REVERT: L 232 THR cc_start: 0.8978 (OUTLIER) cc_final: 0.8607 (p) REVERT: L 266 ILE cc_start: 0.7167 (OUTLIER) cc_final: 0.6722 (tt) REVERT: L 323 MET cc_start: 0.7177 (mmm) cc_final: 0.6521 (tmm) REVERT: M 142 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9486 (m) REVERT: M 191 ASN cc_start: 0.8596 (t0) cc_final: 0.8077 (t0) REVERT: M 232 THR cc_start: 0.9028 (OUTLIER) cc_final: 0.8695 (p) REVERT: M 266 ILE cc_start: 0.7062 (OUTLIER) cc_final: 0.6482 (tt) REVERT: M 299 PHE cc_start: 0.7184 (m-80) cc_final: 0.6891 (m-80) REVERT: N 142 VAL cc_start: 0.9682 (OUTLIER) cc_final: 0.9467 (m) REVERT: N 266 ILE cc_start: 0.7091 (OUTLIER) cc_final: 0.6841 (tt) REVERT: O 164 ARG cc_start: 0.8250 (mtm-85) cc_final: 0.7917 (mtt180) REVERT: O 266 ILE cc_start: 0.7058 (OUTLIER) cc_final: 0.6629 (tt) REVERT: O 323 MET cc_start: 0.5895 (OUTLIER) cc_final: 0.5563 (tmm) REVERT: O 337 LYS cc_start: 0.8782 (ptmt) cc_final: 0.8440 (pttp) REVERT: P 232 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8599 (p) REVERT: P 266 ILE cc_start: 0.7131 (OUTLIER) cc_final: 0.6680 (tt) REVERT: P 323 MET cc_start: 0.6976 (mmm) cc_final: 0.6466 (tmm) REVERT: Q 142 VAL cc_start: 0.9723 (OUTLIER) cc_final: 0.9489 (m) REVERT: Q 191 ASN cc_start: 0.8587 (t0) cc_final: 0.8067 (t0) REVERT: Q 232 THR cc_start: 0.9030 (OUTLIER) cc_final: 0.8688 (p) REVERT: Q 299 PHE cc_start: 0.7294 (m-80) cc_final: 0.6975 (m-80) REVERT: R 142 VAL cc_start: 0.9683 (OUTLIER) cc_final: 0.9469 (m) REVERT: R 266 ILE cc_start: 0.7104 (OUTLIER) cc_final: 0.6854 (tt) REVERT: S 164 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7919 (mtt180) REVERT: S 232 THR cc_start: 0.8944 (OUTLIER) cc_final: 0.8701 (m) REVERT: S 323 MET cc_start: 0.5944 (OUTLIER) cc_final: 0.5607 (tmm) REVERT: T 104 SER cc_start: 0.8954 (p) cc_final: 0.8723 (t) REVERT: T 142 VAL cc_start: 0.9714 (OUTLIER) cc_final: 0.9473 (m) REVERT: T 232 THR cc_start: 0.9015 (OUTLIER) cc_final: 0.8654 (p) REVERT: T 266 ILE cc_start: 0.6944 (OUTLIER) cc_final: 0.6456 (tt) REVERT: T 297 GLN cc_start: 0.7722 (OUTLIER) cc_final: 0.7295 (mt0) REVERT: U 104 SER cc_start: 0.8953 (p) cc_final: 0.8721 (t) REVERT: U 142 VAL cc_start: 0.9710 (OUTLIER) cc_final: 0.9476 (m) REVERT: U 232 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8674 (p) REVERT: U 297 GLN cc_start: 0.7745 (OUTLIER) cc_final: 0.7315 (mt0) REVERT: V 232 THR cc_start: 0.8982 (OUTLIER) cc_final: 0.8603 (p) REVERT: V 266 ILE cc_start: 0.7125 (OUTLIER) cc_final: 0.6669 (tt) REVERT: V 323 MET cc_start: 0.6994 (mmm) cc_final: 0.6446 (tmm) REVERT: W 142 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9491 (m) REVERT: W 191 ASN cc_start: 0.8586 (t0) cc_final: 0.8180 (t0) REVERT: W 232 THR cc_start: 0.9025 (OUTLIER) cc_final: 0.8677 (p) REVERT: W 266 ILE cc_start: 0.7051 (OUTLIER) cc_final: 0.6454 (tt) REVERT: W 299 PHE cc_start: 0.7530 (m-80) cc_final: 0.7158 (m-80) REVERT: W 337 LYS cc_start: 0.8917 (ptmt) cc_final: 0.8710 (ptmt) REVERT: X 142 VAL cc_start: 0.9681 (OUTLIER) cc_final: 0.9474 (m) REVERT: X 155 ASN cc_start: 0.8336 (p0) cc_final: 0.8089 (m-40) REVERT: X 232 THR cc_start: 0.8853 (OUTLIER) cc_final: 0.8623 (p) REVERT: X 266 ILE cc_start: 0.7091 (OUTLIER) cc_final: 0.6838 (tt) REVERT: Y 164 ARG cc_start: 0.8289 (mtm-85) cc_final: 0.7947 (mtt180) REVERT: Y 266 ILE cc_start: 0.7087 (OUTLIER) cc_final: 0.6691 (tt) REVERT: Y 323 MET cc_start: 0.5905 (OUTLIER) cc_final: 0.5565 (tmm) REVERT: Y 335 LYS cc_start: 0.8319 (OUTLIER) cc_final: 0.7887 (mtmt) REVERT: Y 337 LYS cc_start: 0.8768 (ptmt) cc_final: 0.8423 (pttp) REVERT: Z 232 THR cc_start: 0.8985 (OUTLIER) cc_final: 0.8617 (p) REVERT: Z 266 ILE cc_start: 0.7217 (OUTLIER) cc_final: 0.6798 (tt) REVERT: Z 323 MET cc_start: 0.6394 (OUTLIER) cc_final: 0.6070 (tmm) REVERT: Z 337 LYS cc_start: 0.8803 (ptmt) cc_final: 0.8506 (pttt) REVERT: 0 142 VAL cc_start: 0.9727 (OUTLIER) cc_final: 0.9489 (m) REVERT: 0 191 ASN cc_start: 0.8596 (t0) cc_final: 0.8210 (t0) REVERT: 0 232 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8676 (p) REVERT: 0 266 ILE cc_start: 0.7077 (OUTLIER) cc_final: 0.6463 (tt) REVERT: 0 337 LYS cc_start: 0.8912 (ptmt) cc_final: 0.8711 (ptmt) REVERT: 1 142 VAL cc_start: 0.9681 (OUTLIER) cc_final: 0.9469 (m) REVERT: 1 155 ASN cc_start: 0.8290 (p0) cc_final: 0.7568 (p0) REVERT: 1 232 THR cc_start: 0.8849 (OUTLIER) cc_final: 0.8623 (p) REVERT: 1 266 ILE cc_start: 0.7068 (OUTLIER) cc_final: 0.6813 (tt) REVERT: 2 142 VAL cc_start: 0.9648 (OUTLIER) cc_final: 0.9448 (m) REVERT: 2 164 ARG cc_start: 0.8250 (mtm-85) cc_final: 0.7909 (mtt180) REVERT: 2 266 ILE cc_start: 0.7036 (OUTLIER) cc_final: 0.6611 (tt) REVERT: 2 323 MET cc_start: 0.5925 (OUTLIER) cc_final: 0.5586 (tmm) REVERT: 3 104 SER cc_start: 0.8945 (p) cc_final: 0.8728 (t) REVERT: 3 142 VAL cc_start: 0.9708 (OUTLIER) cc_final: 0.9471 (m) REVERT: 3 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8665 (p) REVERT: 3 266 ILE cc_start: 0.6797 (OUTLIER) cc_final: 0.6329 (tt) REVERT: 3 297 GLN cc_start: 0.7567 (OUTLIER) cc_final: 0.7131 (mt0) REVERT: 4 142 VAL cc_start: 0.9728 (OUTLIER) cc_final: 0.9491 (m) REVERT: 4 191 ASN cc_start: 0.8564 (t0) cc_final: 0.8175 (t0) REVERT: 4 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8656 (p) REVERT: 4 266 ILE cc_start: 0.7043 (OUTLIER) cc_final: 0.6465 (tt) REVERT: 4 323 MET cc_start: 0.6516 (tmm) cc_final: 0.6305 (tmm) REVERT: 5 142 VAL cc_start: 0.9682 (OUTLIER) cc_final: 0.9467 (m) REVERT: 5 155 ASN cc_start: 0.8291 (p0) cc_final: 0.7566 (p0) REVERT: 5 232 THR cc_start: 0.8902 (OUTLIER) cc_final: 0.8661 (p) REVERT: 5 266 ILE cc_start: 0.7073 (OUTLIER) cc_final: 0.6826 (tt) REVERT: 6 164 ARG cc_start: 0.8249 (mtm-85) cc_final: 0.7917 (mtt180) REVERT: 6 323 MET cc_start: 0.6019 (OUTLIER) cc_final: 0.5729 (tmm) REVERT: 6 335 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.7873 (mtmt) REVERT: 6 337 LYS cc_start: 0.8768 (ptmt) cc_final: 0.8426 (pttp) REVERT: 7 104 SER cc_start: 0.8918 (p) cc_final: 0.8718 (t) REVERT: 7 142 VAL cc_start: 0.9713 (OUTLIER) cc_final: 0.9486 (m) REVERT: 7 232 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8691 (p) REVERT: 7 297 GLN cc_start: 0.7592 (OUTLIER) cc_final: 0.7189 (mt0) REVERT: 7 306 TYR cc_start: 0.7361 (t80) cc_final: 0.7142 (t80) REVERT: 7 323 MET cc_start: 0.7216 (mmm) cc_final: 0.6988 (tmm) REVERT: 8 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8602 (p) REVERT: 8 266 ILE cc_start: 0.7234 (OUTLIER) cc_final: 0.6873 (tt) REVERT: 9 142 VAL cc_start: 0.9681 (OUTLIER) cc_final: 0.9468 (m) REVERT: 9 266 ILE cc_start: 0.7102 (OUTLIER) cc_final: 0.6853 (tt) REVERT: a 164 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7919 (mtt180) REVERT: a 323 MET cc_start: 0.5915 (OUTLIER) cc_final: 0.5599 (tmm) REVERT: b 104 SER cc_start: 0.8921 (p) cc_final: 0.8713 (t) REVERT: b 142 VAL cc_start: 0.9712 (OUTLIER) cc_final: 0.9474 (m) REVERT: b 232 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8659 (p) REVERT: b 266 ILE cc_start: 0.6783 (OUTLIER) cc_final: 0.6312 (tt) REVERT: b 297 GLN cc_start: 0.7870 (OUTLIER) cc_final: 0.7417 (mt0) REVERT: c 232 THR cc_start: 0.8980 (OUTLIER) cc_final: 0.8609 (p) REVERT: c 266 ILE cc_start: 0.7153 (OUTLIER) cc_final: 0.6701 (tt) REVERT: c 323 MET cc_start: 0.6985 (mmm) cc_final: 0.6489 (tmm) REVERT: d 142 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9489 (m) REVERT: d 191 ASN cc_start: 0.8603 (t0) cc_final: 0.8081 (t0) REVERT: d 232 THR cc_start: 0.9030 (OUTLIER) cc_final: 0.8698 (p) REVERT: d 266 ILE cc_start: 0.7052 (OUTLIER) cc_final: 0.6457 (tt) REVERT: d 299 PHE cc_start: 0.7324 (m-80) cc_final: 0.6979 (m-80) REVERT: e 142 VAL cc_start: 0.9684 (OUTLIER) cc_final: 0.9464 (m) REVERT: e 155 ASN cc_start: 0.8291 (p0) cc_final: 0.7567 (p0) REVERT: e 232 THR cc_start: 0.8904 (OUTLIER) cc_final: 0.8663 (p) REVERT: e 266 ILE cc_start: 0.7107 (OUTLIER) cc_final: 0.6861 (tt) REVERT: f 164 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7922 (mtt180) REVERT: f 266 ILE cc_start: 0.7051 (OUTLIER) cc_final: 0.6609 (tt) REVERT: f 323 MET cc_start: 0.6032 (OUTLIER) cc_final: 0.5707 (tmm) REVERT: f 335 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.7926 (mtmt) REVERT: f 337 LYS cc_start: 0.8777 (ptmt) cc_final: 0.8429 (pttp) REVERT: g 104 SER cc_start: 0.8958 (p) cc_final: 0.8726 (t) REVERT: g 142 VAL cc_start: 0.9706 (OUTLIER) cc_final: 0.9475 (m) REVERT: g 232 THR cc_start: 0.8955 (OUTLIER) cc_final: 0.8673 (p) REVERT: g 297 GLN cc_start: 0.7735 (OUTLIER) cc_final: 0.7224 (mt0) REVERT: h 232 THR cc_start: 0.8980 (OUTLIER) cc_final: 0.8590 (p) REVERT: h 266 ILE cc_start: 0.7241 (OUTLIER) cc_final: 0.6822 (tt) REVERT: i 142 VAL cc_start: 0.9728 (OUTLIER) cc_final: 0.9492 (m) REVERT: i 191 ASN cc_start: 0.8570 (t0) cc_final: 0.8184 (t0) REVERT: i 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8656 (p) REVERT: i 266 ILE cc_start: 0.7070 (OUTLIER) cc_final: 0.6471 (tt) REVERT: i 323 MET cc_start: 0.6618 (tmm) cc_final: 0.6330 (tmm) REVERT: j 142 VAL cc_start: 0.9728 (OUTLIER) cc_final: 0.9490 (m) REVERT: j 191 ASN cc_start: 0.8587 (t0) cc_final: 0.8198 (t0) REVERT: j 232 THR cc_start: 0.9022 (OUTLIER) cc_final: 0.8677 (p) REVERT: j 266 ILE cc_start: 0.7083 (OUTLIER) cc_final: 0.6470 (tt) REVERT: j 337 LYS cc_start: 0.8885 (ptmt) cc_final: 0.8417 (pttt) REVERT: k 142 VAL cc_start: 0.9684 (OUTLIER) cc_final: 0.9468 (m) REVERT: k 155 ASN cc_start: 0.8290 (p0) cc_final: 0.7570 (p0) REVERT: k 232 THR cc_start: 0.8851 (OUTLIER) cc_final: 0.8620 (p) REVERT: k 266 ILE cc_start: 0.7063 (OUTLIER) cc_final: 0.6809 (tt) REVERT: l 164 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7912 (mtt180) REVERT: l 266 ILE cc_start: 0.7037 (OUTLIER) cc_final: 0.6607 (tt) REVERT: l 323 MET cc_start: 0.6018 (OUTLIER) cc_final: 0.5720 (tmm) REVERT: l 337 LYS cc_start: 0.8777 (ptmt) cc_final: 0.8426 (pttp) REVERT: m 142 VAL cc_start: 0.9707 (OUTLIER) cc_final: 0.9473 (m) REVERT: m 232 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8674 (p) REVERT: m 266 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6428 (tt) REVERT: m 297 GLN cc_start: 0.7487 (OUTLIER) cc_final: 0.7004 (mt0) REVERT: n 232 THR cc_start: 0.8986 (OUTLIER) cc_final: 0.8613 (p) REVERT: n 266 ILE cc_start: 0.7232 (OUTLIER) cc_final: 0.6818 (tt) REVERT: n 323 MET cc_start: 0.7032 (mmm) cc_final: 0.6532 (tmm) REVERT: o 232 THR cc_start: 0.8972 (OUTLIER) cc_final: 0.8589 (p) REVERT: o 266 ILE cc_start: 0.7232 (OUTLIER) cc_final: 0.6812 (tt) REVERT: p 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9495 (m) REVERT: p 191 ASN cc_start: 0.8571 (t0) cc_final: 0.8187 (t0) REVERT: p 232 THR cc_start: 0.8982 (OUTLIER) cc_final: 0.8616 (p) REVERT: p 266 ILE cc_start: 0.7046 (OUTLIER) cc_final: 0.6468 (tt) REVERT: p 323 MET cc_start: 0.6613 (tmm) cc_final: 0.6321 (tmm) REVERT: q 142 VAL cc_start: 0.9679 (OUTLIER) cc_final: 0.9468 (m) REVERT: q 155 ASN cc_start: 0.8317 (p0) cc_final: 0.7591 (p0) REVERT: q 232 THR cc_start: 0.8915 (OUTLIER) cc_final: 0.8638 (p) REVERT: q 266 ILE cc_start: 0.7123 (OUTLIER) cc_final: 0.6869 (tt) REVERT: r 164 ARG cc_start: 0.8291 (mtm-85) cc_final: 0.7946 (mtt180) REVERT: r 232 THR cc_start: 0.8974 (OUTLIER) cc_final: 0.8740 (m) REVERT: r 266 ILE cc_start: 0.7068 (OUTLIER) cc_final: 0.6653 (tt) REVERT: r 323 MET cc_start: 0.5984 (OUTLIER) cc_final: 0.5698 (tmm) REVERT: r 335 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7839 (mtmt) REVERT: r 337 LYS cc_start: 0.8773 (ptmt) cc_final: 0.8425 (pttp) REVERT: s 104 SER cc_start: 0.8965 (p) cc_final: 0.8729 (t) REVERT: s 142 VAL cc_start: 0.9705 (OUTLIER) cc_final: 0.9475 (m) REVERT: s 232 THR cc_start: 0.8949 (OUTLIER) cc_final: 0.8662 (p) REVERT: s 297 GLN cc_start: 0.7526 (OUTLIER) cc_final: 0.7007 (mt0) REVERT: s 323 MET cc_start: 0.7283 (mmm) cc_final: 0.7012 (tmm) REVERT: t 104 SER cc_start: 0.8954 (p) cc_final: 0.8722 (t) REVERT: t 142 VAL cc_start: 0.9707 (OUTLIER) cc_final: 0.9472 (m) REVERT: t 232 THR cc_start: 0.9021 (OUTLIER) cc_final: 0.8675 (p) REVERT: t 266 ILE cc_start: 0.6909 (OUTLIER) cc_final: 0.6433 (tt) REVERT: t 297 GLN cc_start: 0.7477 (OUTLIER) cc_final: 0.7073 (mt0) REVERT: u 232 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8612 (p) REVERT: u 266 ILE cc_start: 0.7226 (OUTLIER) cc_final: 0.6808 (tt) REVERT: u 323 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.6121 (tmm) REVERT: v 142 VAL cc_start: 0.9727 (OUTLIER) cc_final: 0.9488 (m) REVERT: v 191 ASN cc_start: 0.8592 (t0) cc_final: 0.8213 (t0) REVERT: v 232 THR cc_start: 0.9020 (OUTLIER) cc_final: 0.8686 (p) REVERT: v 266 ILE cc_start: 0.7087 (OUTLIER) cc_final: 0.6490 (tt) REVERT: v 333 PHE cc_start: 0.8638 (p90) cc_final: 0.8436 (p90) REVERT: v 337 LYS cc_start: 0.8908 (ptmt) cc_final: 0.8440 (pttt) REVERT: w 142 VAL cc_start: 0.9680 (OUTLIER) cc_final: 0.9471 (m) REVERT: w 155 ASN cc_start: 0.8287 (p0) cc_final: 0.7568 (p0) REVERT: w 232 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8660 (p) REVERT: w 266 ILE cc_start: 0.7059 (OUTLIER) cc_final: 0.6806 (tt) REVERT: x 164 ARG cc_start: 0.8252 (mtm-85) cc_final: 0.7918 (mtt180) REVERT: x 266 ILE cc_start: 0.6994 (OUTLIER) cc_final: 0.6556 (tt) REVERT: x 323 MET cc_start: 0.6018 (OUTLIER) cc_final: 0.5715 (tmm) REVERT: x 337 LYS cc_start: 0.8784 (ptmt) cc_final: 0.8424 (pttp) outliers start: 512 outliers final: 254 residues processed: 1527 average time/residue: 1.2091 time to fit residues: 3234.8840 Evaluate side-chains 1409 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 991 time to evaluate : 11.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 100 LEU Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 279 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 279 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 66 ILE Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 100 LEU Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 279 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 266 ILE Chi-restraints excluded: chain G residue 279 VAL Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 66 ILE Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 286 THR Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain J residue 316 GLU Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain K residue 367 THR Chi-restraints excluded: chain L residue 66 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 207 LEU Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 279 VAL Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 279 VAL Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain P residue 66 ILE Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 279 VAL Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 142 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 279 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 216 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 279 VAL Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 142 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain T residue 367 THR Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 278 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 66 ILE Chi-restraints excluded: chain V residue 88 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain W residue 279 VAL Chi-restraints excluded: chain W residue 316 GLU Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 142 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 266 ILE Chi-restraints excluded: chain Y residue 279 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 66 ILE Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 142 VAL Chi-restraints excluded: chain 0 residue 207 LEU Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 279 VAL Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 142 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 279 VAL Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 142 VAL Chi-restraints excluded: chain 2 residue 216 VAL Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 279 VAL Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 279 VAL Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 279 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 216 VAL Chi-restraints excluded: chain 6 residue 279 VAL Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 66 ILE Chi-restraints excluded: chain 8 residue 88 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 142 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 279 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 216 VAL Chi-restraints excluded: chain a residue 279 VAL Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 142 VAL Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain c residue 66 ILE Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 316 GLU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 142 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 279 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 216 VAL Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 279 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 278 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 66 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 279 VAL Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 207 LEU Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 142 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 279 VAL Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 279 VAL Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 66 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 279 VAL Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 142 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 279 VAL Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 142 VAL Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 142 VAL Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 279 VAL Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 279 VAL Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 216 VAL Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 279 VAL Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1578 optimal weight: 5.9990 chunk 1662 optimal weight: 7.9990 chunk 1516 optimal weight: 9.9990 chunk 1616 optimal weight: 9.9990 chunk 1661 optimal weight: 7.9990 chunk 973 optimal weight: 10.0000 chunk 704 optimal weight: 4.9990 chunk 1269 optimal weight: 5.9990 chunk 496 optimal weight: 0.0370 chunk 1460 optimal weight: 20.0000 chunk 1529 optimal weight: 5.9990 overall best weight: 4.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 191 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 191 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 191 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 191 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 191 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 191 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 191 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 191 ASN ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 moved from start: 0.3460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 142560 Z= 0.404 Angle : 0.570 13.271 195000 Z= 0.304 Chirality : 0.048 0.164 23760 Planarity : 0.004 0.035 24900 Dihedral : 4.941 24.547 19272 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 11.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.08 % Favored : 92.92 % Rotamer: Outliers : 3.50 % Allowed : 13.07 % Favored : 83.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -2.00 (0.06), residues: 18060 helix: -1.58 (0.13), residues: 1440 sheet: -1.02 (0.06), residues: 6900 loop : -1.46 (0.06), residues: 9720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP 0 122 PHE 0.043 0.002 PHE 2 177 TYR 0.015 0.002 TYR O 144 ARG 0.004 0.001 ARG S 258 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1538 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 562 poor density : 976 time to evaluate : 12.116 Fit side-chains REVERT: A 142 VAL cc_start: 0.9751 (OUTLIER) cc_final: 0.9469 (m) REVERT: A 191 ASN cc_start: 0.8596 (t0) cc_final: 0.8122 (t0) REVERT: A 232 THR cc_start: 0.8978 (OUTLIER) cc_final: 0.8664 (p) REVERT: A 266 ILE cc_start: 0.7088 (OUTLIER) cc_final: 0.6481 (tt) REVERT: B 155 ASN cc_start: 0.8356 (p0) cc_final: 0.7749 (p0) REVERT: B 266 ILE cc_start: 0.7076 (OUTLIER) cc_final: 0.6838 (tt) REVERT: C 232 THR cc_start: 0.9032 (OUTLIER) cc_final: 0.8787 (m) REVERT: C 323 MET cc_start: 0.6084 (OUTLIER) cc_final: 0.5791 (tmm) REVERT: C 335 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7933 (mtmt) REVERT: D 104 SER cc_start: 0.9053 (p) cc_final: 0.8722 (t) REVERT: D 142 VAL cc_start: 0.9723 (OUTLIER) cc_final: 0.9459 (m) REVERT: D 232 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8796 (p) REVERT: D 297 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.7368 (mt0) REVERT: E 232 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8610 (p) REVERT: E 266 ILE cc_start: 0.7200 (OUTLIER) cc_final: 0.6798 (tt) REVERT: E 323 MET cc_start: 0.7103 (mmm) cc_final: 0.6591 (tmm) REVERT: F 155 ASN cc_start: 0.8353 (p0) cc_final: 0.7741 (p0) REVERT: F 232 THR cc_start: 0.8971 (OUTLIER) cc_final: 0.8737 (p) REVERT: F 266 ILE cc_start: 0.7073 (OUTLIER) cc_final: 0.6831 (tt) REVERT: G 207 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.9102 (mp) REVERT: G 232 THR cc_start: 0.9021 (OUTLIER) cc_final: 0.8768 (m) REVERT: G 323 MET cc_start: 0.6142 (OUTLIER) cc_final: 0.5821 (tmm) REVERT: H 104 SER cc_start: 0.9046 (p) cc_final: 0.8728 (t) REVERT: H 142 VAL cc_start: 0.9731 (OUTLIER) cc_final: 0.9478 (m) REVERT: H 232 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8790 (p) REVERT: H 297 GLN cc_start: 0.7768 (OUTLIER) cc_final: 0.7333 (mt0) REVERT: I 232 THR cc_start: 0.8989 (OUTLIER) cc_final: 0.8613 (p) REVERT: I 266 ILE cc_start: 0.7209 (OUTLIER) cc_final: 0.6812 (tt) REVERT: I 323 MET cc_start: 0.7082 (mmm) cc_final: 0.6565 (tmm) REVERT: J 191 ASN cc_start: 0.8606 (t0) cc_final: 0.8094 (t0) REVERT: J 232 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8663 (p) REVERT: J 266 ILE cc_start: 0.7090 (OUTLIER) cc_final: 0.6485 (tt) REVERT: J 337 LYS cc_start: 0.8923 (ptmt) cc_final: 0.8490 (pttt) REVERT: K 104 SER cc_start: 0.9065 (p) cc_final: 0.8753 (t) REVERT: K 142 VAL cc_start: 0.9724 (OUTLIER) cc_final: 0.9462 (m) REVERT: K 232 THR cc_start: 0.9119 (OUTLIER) cc_final: 0.8774 (p) REVERT: K 266 ILE cc_start: 0.6795 (OUTLIER) cc_final: 0.6331 (tt) REVERT: K 297 GLN cc_start: 0.7887 (OUTLIER) cc_final: 0.7586 (mt0) REVERT: K 306 TYR cc_start: 0.7509 (t80) cc_final: 0.7094 (t80) REVERT: L 232 THR cc_start: 0.8989 (OUTLIER) cc_final: 0.8620 (p) REVERT: L 266 ILE cc_start: 0.7207 (OUTLIER) cc_final: 0.6811 (tt) REVERT: L 323 MET cc_start: 0.7186 (mmm) cc_final: 0.6532 (tmm) REVERT: M 142 VAL cc_start: 0.9752 (OUTLIER) cc_final: 0.9465 (m) REVERT: M 191 ASN cc_start: 0.8621 (t0) cc_final: 0.8124 (t0) REVERT: M 232 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8672 (p) REVERT: M 266 ILE cc_start: 0.7083 (OUTLIER) cc_final: 0.6481 (tt) REVERT: M 299 PHE cc_start: 0.7557 (m-80) cc_final: 0.7318 (m-80) REVERT: N 266 ILE cc_start: 0.7029 (OUTLIER) cc_final: 0.6804 (tt) REVERT: O 207 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9101 (mp) REVERT: O 266 ILE cc_start: 0.6996 (OUTLIER) cc_final: 0.6602 (tt) REVERT: O 323 MET cc_start: 0.6074 (OUTLIER) cc_final: 0.5686 (tmm) REVERT: O 335 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7922 (mtmt) REVERT: P 232 THR cc_start: 0.8998 (OUTLIER) cc_final: 0.8621 (p) REVERT: P 266 ILE cc_start: 0.7175 (OUTLIER) cc_final: 0.6777 (tt) REVERT: P 323 MET cc_start: 0.7033 (mmm) cc_final: 0.6482 (tmm) REVERT: Q 191 ASN cc_start: 0.8609 (t0) cc_final: 0.8125 (t0) REVERT: Q 232 THR cc_start: 0.8983 (OUTLIER) cc_final: 0.8662 (p) REVERT: R 266 ILE cc_start: 0.7046 (OUTLIER) cc_final: 0.6822 (tt) REVERT: S 232 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8768 (m) REVERT: S 323 MET cc_start: 0.6115 (OUTLIER) cc_final: 0.5804 (tmm) REVERT: S 335 LYS cc_start: 0.8380 (OUTLIER) cc_final: 0.7921 (mtmt) REVERT: T 104 SER cc_start: 0.9052 (p) cc_final: 0.8729 (t) REVERT: T 142 VAL cc_start: 0.9731 (OUTLIER) cc_final: 0.9474 (m) REVERT: T 232 THR cc_start: 0.9107 (OUTLIER) cc_final: 0.8760 (p) REVERT: T 266 ILE cc_start: 0.6795 (OUTLIER) cc_final: 0.6333 (tt) REVERT: T 297 GLN cc_start: 0.7889 (OUTLIER) cc_final: 0.7456 (mt0) REVERT: U 104 SER cc_start: 0.9046 (p) cc_final: 0.8714 (t) REVERT: U 142 VAL cc_start: 0.9724 (OUTLIER) cc_final: 0.9462 (m) REVERT: U 232 THR cc_start: 0.9034 (OUTLIER) cc_final: 0.8798 (p) REVERT: U 297 GLN cc_start: 0.7884 (OUTLIER) cc_final: 0.7420 (mt0) REVERT: V 232 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8629 (p) REVERT: V 266 ILE cc_start: 0.7173 (OUTLIER) cc_final: 0.6770 (tt) REVERT: V 323 MET cc_start: 0.7028 (mmm) cc_final: 0.6469 (tmm) REVERT: W 191 ASN cc_start: 0.8612 (t0) cc_final: 0.8122 (t0) REVERT: W 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8651 (p) REVERT: W 266 ILE cc_start: 0.7088 (OUTLIER) cc_final: 0.6484 (tt) REVERT: W 337 LYS cc_start: 0.8847 (ptmt) cc_final: 0.8489 (pttt) REVERT: X 155 ASN cc_start: 0.8350 (p0) cc_final: 0.7768 (p0) REVERT: X 232 THR cc_start: 0.8971 (OUTLIER) cc_final: 0.8740 (p) REVERT: X 266 ILE cc_start: 0.7156 (OUTLIER) cc_final: 0.6910 (tt) REVERT: Y 164 ARG cc_start: 0.8453 (mtm-85) cc_final: 0.8052 (mtt180) REVERT: Y 323 MET cc_start: 0.6078 (OUTLIER) cc_final: 0.5769 (tmm) REVERT: Y 335 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7877 (mtmt) REVERT: Z 232 THR cc_start: 0.8997 (OUTLIER) cc_final: 0.8628 (p) REVERT: Z 266 ILE cc_start: 0.7220 (OUTLIER) cc_final: 0.6824 (tt) REVERT: Z 323 MET cc_start: 0.6423 (OUTLIER) cc_final: 0.5968 (tmm) REVERT: 0 191 ASN cc_start: 0.8594 (t0) cc_final: 0.8126 (t0) REVERT: 0 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8655 (p) REVERT: 0 266 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6497 (tt) REVERT: 0 337 LYS cc_start: 0.8929 (ptmt) cc_final: 0.8483 (pttt) REVERT: 1 155 ASN cc_start: 0.8355 (p0) cc_final: 0.7741 (p0) REVERT: 1 232 THR cc_start: 0.8969 (OUTLIER) cc_final: 0.8741 (p) REVERT: 1 266 ILE cc_start: 0.7105 (OUTLIER) cc_final: 0.6861 (tt) REVERT: 2 207 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9111 (mp) REVERT: 2 266 ILE cc_start: 0.6994 (OUTLIER) cc_final: 0.6572 (tt) REVERT: 2 323 MET cc_start: 0.6075 (OUTLIER) cc_final: 0.5791 (tmm) REVERT: 2 335 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7905 (mtmt) REVERT: 2 337 LYS cc_start: 0.8700 (ptmt) cc_final: 0.8472 (pttp) REVERT: 3 104 SER cc_start: 0.9065 (p) cc_final: 0.8737 (t) REVERT: 3 142 VAL cc_start: 0.9722 (OUTLIER) cc_final: 0.9465 (m) REVERT: 3 232 THR cc_start: 0.9098 (OUTLIER) cc_final: 0.8767 (p) REVERT: 3 266 ILE cc_start: 0.6792 (OUTLIER) cc_final: 0.6341 (tt) REVERT: 3 297 GLN cc_start: 0.7748 (OUTLIER) cc_final: 0.7247 (mt0) REVERT: 4 142 VAL cc_start: 0.9754 (OUTLIER) cc_final: 0.9474 (m) REVERT: 4 191 ASN cc_start: 0.8611 (t0) cc_final: 0.8117 (t0) REVERT: 4 232 THR cc_start: 0.8862 (OUTLIER) cc_final: 0.8598 (p) REVERT: 4 266 ILE cc_start: 0.7063 (OUTLIER) cc_final: 0.6466 (tt) REVERT: 4 323 MET cc_start: 0.6496 (tmm) cc_final: 0.6133 (tmm) REVERT: 5 155 ASN cc_start: 0.8353 (p0) cc_final: 0.7740 (p0) REVERT: 5 232 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8739 (p) REVERT: 5 266 ILE cc_start: 0.7095 (OUTLIER) cc_final: 0.6874 (tt) REVERT: 6 323 MET cc_start: 0.6101 (OUTLIER) cc_final: 0.5709 (tmm) REVERT: 6 335 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.7911 (mtmt) REVERT: 7 104 SER cc_start: 0.9065 (p) cc_final: 0.8749 (t) REVERT: 7 142 VAL cc_start: 0.9725 (OUTLIER) cc_final: 0.9473 (m) REVERT: 7 232 THR cc_start: 0.9038 (OUTLIER) cc_final: 0.8806 (p) REVERT: 7 297 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.7273 (mt0) REVERT: 7 306 TYR cc_start: 0.7386 (t80) cc_final: 0.7050 (t80) REVERT: 7 323 MET cc_start: 0.7241 (mmm) cc_final: 0.6992 (tmm) REVERT: 8 232 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8641 (p) REVERT: 8 266 ILE cc_start: 0.7213 (OUTLIER) cc_final: 0.6880 (tt) REVERT: 8 323 MET cc_start: 0.6585 (OUTLIER) cc_final: 0.6175 (tmm) REVERT: 9 266 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6818 (tt) REVERT: a 323 MET cc_start: 0.6104 (OUTLIER) cc_final: 0.5806 (tmm) REVERT: a 335 LYS cc_start: 0.8380 (OUTLIER) cc_final: 0.7934 (mtmt) REVERT: b 104 SER cc_start: 0.9051 (p) cc_final: 0.8741 (t) REVERT: b 142 VAL cc_start: 0.9723 (OUTLIER) cc_final: 0.9462 (m) REVERT: b 232 THR cc_start: 0.9117 (OUTLIER) cc_final: 0.8781 (p) REVERT: b 266 ILE cc_start: 0.6800 (OUTLIER) cc_final: 0.6342 (tt) REVERT: b 297 GLN cc_start: 0.7955 (OUTLIER) cc_final: 0.7486 (mt0) REVERT: c 232 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8624 (p) REVERT: c 266 ILE cc_start: 0.7197 (OUTLIER) cc_final: 0.6801 (tt) REVERT: c 323 MET cc_start: 0.7028 (mmm) cc_final: 0.6469 (tmm) REVERT: d 142 VAL cc_start: 0.9751 (OUTLIER) cc_final: 0.9466 (m) REVERT: d 191 ASN cc_start: 0.8631 (t0) cc_final: 0.8132 (t0) REVERT: d 232 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8677 (p) REVERT: d 266 ILE cc_start: 0.7100 (OUTLIER) cc_final: 0.6492 (tt) REVERT: d 299 PHE cc_start: 0.7568 (m-80) cc_final: 0.7334 (m-80) REVERT: e 155 ASN cc_start: 0.8353 (p0) cc_final: 0.7737 (p0) REVERT: e 232 THR cc_start: 0.8971 (OUTLIER) cc_final: 0.8739 (p) REVERT: e 266 ILE cc_start: 0.7137 (OUTLIER) cc_final: 0.6901 (tt) REVERT: f 266 ILE cc_start: 0.7007 (OUTLIER) cc_final: 0.6579 (tt) REVERT: f 323 MET cc_start: 0.6091 (OUTLIER) cc_final: 0.5773 (tmm) REVERT: f 335 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7903 (mtmt) REVERT: g 104 SER cc_start: 0.9051 (p) cc_final: 0.8724 (t) REVERT: g 142 VAL cc_start: 0.9720 (OUTLIER) cc_final: 0.9463 (m) REVERT: g 232 THR cc_start: 0.9034 (OUTLIER) cc_final: 0.8796 (p) REVERT: g 297 GLN cc_start: 0.7860 (OUTLIER) cc_final: 0.7353 (mt0) REVERT: g 306 TYR cc_start: 0.7389 (t80) cc_final: 0.7083 (t80) REVERT: h 232 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8614 (p) REVERT: h 266 ILE cc_start: 0.7232 (OUTLIER) cc_final: 0.6835 (tt) REVERT: i 191 ASN cc_start: 0.8598 (t0) cc_final: 0.8113 (t0) REVERT: i 232 THR cc_start: 0.8849 (OUTLIER) cc_final: 0.8585 (p) REVERT: i 258 ARG cc_start: 0.8165 (ptm-80) cc_final: 0.7588 (ptm-80) REVERT: i 266 ILE cc_start: 0.7072 (OUTLIER) cc_final: 0.6470 (tt) REVERT: i 323 MET cc_start: 0.6625 (tmm) cc_final: 0.6332 (tmm) REVERT: j 191 ASN cc_start: 0.8590 (t0) cc_final: 0.8126 (t0) REVERT: j 232 THR cc_start: 0.8973 (OUTLIER) cc_final: 0.8653 (p) REVERT: j 266 ILE cc_start: 0.7110 (OUTLIER) cc_final: 0.6506 (tt) REVERT: j 337 LYS cc_start: 0.8851 (ptmt) cc_final: 0.8475 (pttt) REVERT: k 155 ASN cc_start: 0.8350 (p0) cc_final: 0.7741 (p0) REVERT: k 232 THR cc_start: 0.8975 (OUTLIER) cc_final: 0.8740 (p) REVERT: k 266 ILE cc_start: 0.7062 (OUTLIER) cc_final: 0.6837 (tt) REVERT: l 266 ILE cc_start: 0.6989 (OUTLIER) cc_final: 0.6589 (tt) REVERT: l 323 MET cc_start: 0.6083 (OUTLIER) cc_final: 0.5702 (tmm) REVERT: m 142 VAL cc_start: 0.9722 (OUTLIER) cc_final: 0.9465 (m) REVERT: m 232 THR cc_start: 0.9101 (OUTLIER) cc_final: 0.8782 (p) REVERT: m 266 ILE cc_start: 0.6845 (OUTLIER) cc_final: 0.6405 (tt) REVERT: m 297 GLN cc_start: 0.7758 (OUTLIER) cc_final: 0.7245 (mt0) REVERT: n 232 THR cc_start: 0.8995 (OUTLIER) cc_final: 0.8623 (p) REVERT: n 266 ILE cc_start: 0.7228 (OUTLIER) cc_final: 0.6838 (tt) REVERT: n 323 MET cc_start: 0.7148 (mmm) cc_final: 0.6547 (tmm) REVERT: o 232 THR cc_start: 0.8979 (OUTLIER) cc_final: 0.8608 (p) REVERT: o 266 ILE cc_start: 0.7219 (OUTLIER) cc_final: 0.6821 (tt) REVERT: o 323 MET cc_start: 0.6357 (OUTLIER) cc_final: 0.6026 (tmm) REVERT: p 191 ASN cc_start: 0.8599 (t0) cc_final: 0.8113 (t0) REVERT: p 232 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8574 (p) REVERT: p 266 ILE cc_start: 0.7070 (OUTLIER) cc_final: 0.6472 (tt) REVERT: p 323 MET cc_start: 0.6624 (tmm) cc_final: 0.6322 (tmm) REVERT: q 155 ASN cc_start: 0.8340 (p0) cc_final: 0.7724 (p0) REVERT: q 232 THR cc_start: 0.8964 (OUTLIER) cc_final: 0.8719 (p) REVERT: q 266 ILE cc_start: 0.7106 (OUTLIER) cc_final: 0.6880 (tt) REVERT: r 232 THR cc_start: 0.9026 (OUTLIER) cc_final: 0.8775 (m) REVERT: r 266 ILE cc_start: 0.7011 (OUTLIER) cc_final: 0.6595 (tt) REVERT: r 323 MET cc_start: 0.6044 (OUTLIER) cc_final: 0.5695 (tmm) REVERT: r 335 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7915 (mtmt) REVERT: s 104 SER cc_start: 0.9056 (p) cc_final: 0.8725 (t) REVERT: s 142 VAL cc_start: 0.9721 (OUTLIER) cc_final: 0.9462 (m) REVERT: s 232 THR cc_start: 0.9026 (OUTLIER) cc_final: 0.8789 (p) REVERT: s 297 GLN cc_start: 0.7692 (OUTLIER) cc_final: 0.7138 (mt0) REVERT: t 104 SER cc_start: 0.9051 (p) cc_final: 0.8731 (t) REVERT: t 142 VAL cc_start: 0.9721 (OUTLIER) cc_final: 0.9463 (m) REVERT: t 232 THR cc_start: 0.9099 (OUTLIER) cc_final: 0.8782 (p) REVERT: t 266 ILE cc_start: 0.6850 (OUTLIER) cc_final: 0.6405 (tt) REVERT: t 297 GLN cc_start: 0.7653 (OUTLIER) cc_final: 0.7155 (mt0) REVERT: u 232 THR cc_start: 0.8995 (OUTLIER) cc_final: 0.8630 (p) REVERT: u 266 ILE cc_start: 0.7224 (OUTLIER) cc_final: 0.6833 (tt) REVERT: u 323 MET cc_start: 0.6469 (OUTLIER) cc_final: 0.6049 (tmm) REVERT: v 142 VAL cc_start: 0.9755 (OUTLIER) cc_final: 0.9471 (m) REVERT: v 191 ASN cc_start: 0.8597 (t0) cc_final: 0.8135 (t0) REVERT: v 232 THR cc_start: 0.8984 (OUTLIER) cc_final: 0.8676 (p) REVERT: v 266 ILE cc_start: 0.7092 (OUTLIER) cc_final: 0.6478 (tt) REVERT: v 337 LYS cc_start: 0.8869 (ptmt) cc_final: 0.8490 (pttt) REVERT: w 155 ASN cc_start: 0.8352 (p0) cc_final: 0.7739 (p0) REVERT: w 232 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8739 (p) REVERT: w 266 ILE cc_start: 0.7136 (OUTLIER) cc_final: 0.6891 (tt) REVERT: x 266 ILE cc_start: 0.7011 (OUTLIER) cc_final: 0.6583 (tt) REVERT: x 323 MET cc_start: 0.6077 (OUTLIER) cc_final: 0.5700 (tmm) REVERT: x 335 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7905 (mtmt) outliers start: 562 outliers final: 348 residues processed: 1449 average time/residue: 1.1995 time to fit residues: 3038.3653 Evaluate side-chains 1451 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 501 poor density : 950 time to evaluate : 11.836 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 316 GLU Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 100 LEU Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 279 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 100 LEU Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 216 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 279 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 225 GLU Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 279 VAL Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 355 LYS Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 100 LEU Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 142 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain F residue 279 VAL Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 207 LEU Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 279 VAL Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 305 ILE Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 279 VAL Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain H residue 297 GLN Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 286 THR Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain J residue 279 VAL Chi-restraints excluded: chain J residue 316 GLU Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain K residue 367 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 216 VAL Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 278 THR Chi-restraints excluded: chain M residue 279 VAL Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain M residue 316 GLU Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 142 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 279 VAL Chi-restraints excluded: chain N residue 286 THR Chi-restraints excluded: chain N residue 289 LEU Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 135 ASN Chi-restraints excluded: chain O residue 207 LEU Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 355 LYS Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 278 THR Chi-restraints excluded: chain Q residue 279 VAL Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 142 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 225 GLU Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 279 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 100 LEU Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 216 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 279 VAL Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain S residue 335 LYS Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 126 VAL Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 142 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 278 THR Chi-restraints excluded: chain T residue 279 VAL Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain T residue 367 THR Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 216 VAL Chi-restraints excluded: chain U residue 225 GLU Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 278 THR Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain U residue 367 THR Chi-restraints excluded: chain V residue 88 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 286 THR Chi-restraints excluded: chain V residue 355 LYS Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 216 VAL Chi-restraints excluded: chain W residue 225 GLU Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain W residue 279 VAL Chi-restraints excluded: chain W residue 316 GLU Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 100 LEU Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 142 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 279 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Y residue 335 LYS Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 286 THR Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 355 LYS Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 142 VAL Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 278 THR Chi-restraints excluded: chain 0 residue 279 VAL Chi-restraints excluded: chain 0 residue 316 GLU Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 142 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 278 THR Chi-restraints excluded: chain 1 residue 279 VAL Chi-restraints excluded: chain 2 residue 100 LEU Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 133 VAL Chi-restraints excluded: chain 2 residue 142 VAL Chi-restraints excluded: chain 2 residue 207 LEU Chi-restraints excluded: chain 2 residue 216 VAL Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 279 VAL Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 2 residue 335 LYS Chi-restraints excluded: chain 3 residue 126 VAL Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 278 THR Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 216 VAL Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 278 THR Chi-restraints excluded: chain 4 residue 279 VAL Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 142 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 279 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 216 VAL Chi-restraints excluded: chain 6 residue 279 VAL Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 216 VAL Chi-restraints excluded: chain 7 residue 225 GLU Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 88 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 286 THR Chi-restraints excluded: chain 8 residue 323 MET Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 142 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 278 THR Chi-restraints excluded: chain 9 residue 279 VAL Chi-restraints excluded: chain 9 residue 286 THR Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 100 LEU Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 ASN Chi-restraints excluded: chain a residue 216 VAL Chi-restraints excluded: chain a residue 279 VAL Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 142 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain b residue 367 THR Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 278 THR Chi-restraints excluded: chain d residue 279 VAL Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 316 GLU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 142 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 279 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 100 LEU Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 216 VAL Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 279 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain f residue 335 LYS Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 278 THR Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 286 THR Chi-restraints excluded: chain h residue 355 LYS Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 278 THR Chi-restraints excluded: chain i residue 279 VAL Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 278 THR Chi-restraints excluded: chain j residue 279 VAL Chi-restraints excluded: chain j residue 316 GLU Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 142 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 225 GLU Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 278 THR Chi-restraints excluded: chain k residue 279 VAL Chi-restraints excluded: chain l residue 100 LEU Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 225 GLU Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 279 VAL Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 278 THR Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 66 ILE Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 355 LYS Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 286 THR Chi-restraints excluded: chain o residue 305 ILE Chi-restraints excluded: chain o residue 323 MET Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 279 VAL Chi-restraints excluded: chain p residue 316 GLU Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 100 LEU Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 142 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 225 GLU Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain q residue 279 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 225 GLU Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 279 VAL Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 305 ILE Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 142 VAL Chi-restraints excluded: chain s residue 216 VAL Chi-restraints excluded: chain s residue 225 GLU Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 278 THR Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 142 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 278 THR Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 66 ILE Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 286 THR Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 355 LYS Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 216 VAL Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 278 THR Chi-restraints excluded: chain v residue 279 VAL Chi-restraints excluded: chain v residue 316 GLU Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 142 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 279 VAL Chi-restraints excluded: chain w residue 327 VAL Chi-restraints excluded: chain x residue 100 LEU Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 133 VAL Chi-restraints excluded: chain x residue 216 VAL Chi-restraints excluded: chain x residue 225 GLU Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 279 VAL Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Chi-restraints excluded: chain x residue 335 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 1611 optimal weight: 10.0000 chunk 1061 optimal weight: 0.6980 chunk 1709 optimal weight: 20.0000 chunk 1043 optimal weight: 7.9990 chunk 811 optimal weight: 0.9990 chunk 1188 optimal weight: 0.7980 chunk 1793 optimal weight: 30.0000 chunk 1650 optimal weight: 2.9990 chunk 1427 optimal weight: 0.8980 chunk 148 optimal weight: 0.6980 chunk 1103 optimal weight: 7.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 191 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 191 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 191 ASN ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 191 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 191 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 191 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 135 ASN l 191 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 135 ASN ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 191 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8343 moved from start: 0.3647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.055 142560 Z= 0.140 Angle : 0.478 16.865 195000 Z= 0.257 Chirality : 0.045 0.154 23760 Planarity : 0.004 0.036 24900 Dihedral : 4.446 20.833 19272 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 2.77 % Allowed : 13.93 % Favored : 83.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -1.72 (0.06), residues: 18060 helix: -1.26 (0.13), residues: 1440 sheet: -0.80 (0.06), residues: 6840 loop : -1.33 (0.06), residues: 9780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP v 117 PHE 0.038 0.002 PHE 2 177 TYR 0.010 0.001 TYR r 212 ARG 0.004 0.001 ARG l 258 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 36120 Ramachandran restraints generated. 18060 Oldfield, 0 Emsley, 18060 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 1042 time to evaluate : 12.076 Fit side-chains REVERT: A 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9490 (m) REVERT: A 191 ASN cc_start: 0.8626 (t0) cc_final: 0.8130 (t0) REVERT: A 232 THR cc_start: 0.8987 (OUTLIER) cc_final: 0.8602 (p) REVERT: A 266 ILE cc_start: 0.7049 (OUTLIER) cc_final: 0.6453 (tt) REVERT: B 155 ASN cc_start: 0.8295 (p0) cc_final: 0.7644 (p0) REVERT: B 266 ILE cc_start: 0.7063 (OUTLIER) cc_final: 0.6822 (tt) REVERT: C 164 ARG cc_start: 0.8251 (mtm-85) cc_final: 0.7919 (mtt180) REVERT: C 232 THR cc_start: 0.8873 (OUTLIER) cc_final: 0.8654 (m) REVERT: C 323 MET cc_start: 0.6008 (OUTLIER) cc_final: 0.5730 (tmm) REVERT: C 335 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.7882 (mtmt) REVERT: D 104 SER cc_start: 0.8907 (p) cc_final: 0.8690 (t) REVERT: D 142 VAL cc_start: 0.9743 (OUTLIER) cc_final: 0.9516 (m) REVERT: D 232 THR cc_start: 0.8954 (OUTLIER) cc_final: 0.8679 (p) REVERT: D 297 GLN cc_start: 0.7900 (OUTLIER) cc_final: 0.7512 (mt0) REVERT: E 232 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8533 (p) REVERT: E 266 ILE cc_start: 0.7187 (OUTLIER) cc_final: 0.6780 (tt) REVERT: E 323 MET cc_start: 0.7041 (mmm) cc_final: 0.6511 (tmm) REVERT: F 155 ASN cc_start: 0.8292 (p0) cc_final: 0.7616 (p0) REVERT: F 232 THR cc_start: 0.8867 (OUTLIER) cc_final: 0.8632 (p) REVERT: F 266 ILE cc_start: 0.7011 (OUTLIER) cc_final: 0.6762 (tt) REVERT: F 323 MET cc_start: 0.5650 (tmm) cc_final: 0.5332 (tmm) REVERT: G 164 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7916 (mtt180) REVERT: G 232 THR cc_start: 0.8851 (OUTLIER) cc_final: 0.8616 (m) REVERT: G 323 MET cc_start: 0.6055 (OUTLIER) cc_final: 0.5755 (tmm) REVERT: H 142 VAL cc_start: 0.9722 (OUTLIER) cc_final: 0.9515 (m) REVERT: H 232 THR cc_start: 0.8948 (OUTLIER) cc_final: 0.8672 (p) REVERT: I 232 THR cc_start: 0.8917 (OUTLIER) cc_final: 0.8534 (p) REVERT: I 266 ILE cc_start: 0.7197 (OUTLIER) cc_final: 0.6793 (tt) REVERT: I 323 MET cc_start: 0.6965 (mmm) cc_final: 0.6424 (tmm) REVERT: J 142 VAL cc_start: 0.9729 (OUTLIER) cc_final: 0.9499 (m) REVERT: J 191 ASN cc_start: 0.8600 (t0) cc_final: 0.8232 (t0) REVERT: J 232 THR cc_start: 0.8982 (OUTLIER) cc_final: 0.8594 (p) REVERT: J 266 ILE cc_start: 0.7047 (OUTLIER) cc_final: 0.6449 (tt) REVERT: K 142 VAL cc_start: 0.9746 (OUTLIER) cc_final: 0.9520 (m) REVERT: K 232 THR cc_start: 0.9031 (OUTLIER) cc_final: 0.8663 (p) REVERT: K 266 ILE cc_start: 0.6898 (OUTLIER) cc_final: 0.6411 (tt) REVERT: K 297 GLN cc_start: 0.7873 (OUTLIER) cc_final: 0.7483 (mt0) REVERT: L 232 THR cc_start: 0.8918 (OUTLIER) cc_final: 0.8542 (p) REVERT: L 266 ILE cc_start: 0.7206 (OUTLIER) cc_final: 0.6801 (tt) REVERT: L 323 MET cc_start: 0.7164 (mmm) cc_final: 0.6435 (tmm) REVERT: L 337 LYS cc_start: 0.8827 (ptmt) cc_final: 0.8525 (pttt) REVERT: M 142 VAL cc_start: 0.9726 (OUTLIER) cc_final: 0.9489 (m) REVERT: M 191 ASN cc_start: 0.8591 (t0) cc_final: 0.8101 (t0) REVERT: M 232 THR cc_start: 0.8988 (OUTLIER) cc_final: 0.8607 (p) REVERT: M 266 ILE cc_start: 0.7067 (OUTLIER) cc_final: 0.6480 (tt) REVERT: M 299 PHE cc_start: 0.7363 (m-80) cc_final: 0.7141 (m-80) REVERT: N 266 ILE cc_start: 0.7062 (OUTLIER) cc_final: 0.6820 (tt) REVERT: O 164 ARG cc_start: 0.8247 (mtm-85) cc_final: 0.7912 (mtt180) REVERT: O 266 ILE cc_start: 0.7024 (OUTLIER) cc_final: 0.6636 (tt) REVERT: O 323 MET cc_start: 0.5965 (OUTLIER) cc_final: 0.5709 (tmm) REVERT: O 335 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.7906 (mtmt) REVERT: O 337 LYS cc_start: 0.8697 (ptmt) cc_final: 0.8458 (pttp) REVERT: P 232 THR cc_start: 0.8914 (OUTLIER) cc_final: 0.8539 (p) REVERT: P 266 ILE cc_start: 0.7163 (OUTLIER) cc_final: 0.6758 (tt) REVERT: P 323 MET cc_start: 0.6982 (mmm) cc_final: 0.6366 (tmm) REVERT: Q 142 VAL cc_start: 0.9727 (OUTLIER) cc_final: 0.9497 (m) REVERT: Q 191 ASN cc_start: 0.8589 (t0) cc_final: 0.8113 (t0) REVERT: Q 232 THR cc_start: 0.8982 (OUTLIER) cc_final: 0.8602 (p) REVERT: R 266 ILE cc_start: 0.7076 (OUTLIER) cc_final: 0.6833 (tt) REVERT: S 164 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7917 (mtt180) REVERT: S 232 THR cc_start: 0.8863 (OUTLIER) cc_final: 0.8628 (m) REVERT: S 323 MET cc_start: 0.5997 (OUTLIER) cc_final: 0.5725 (tmm) REVERT: S 335 LYS cc_start: 0.8308 (OUTLIER) cc_final: 0.7890 (mtmt) REVERT: T 104 SER cc_start: 0.8907 (p) cc_final: 0.8698 (t) REVERT: T 142 VAL cc_start: 0.9754 (OUTLIER) cc_final: 0.9530 (m) REVERT: T 232 THR cc_start: 0.9011 (OUTLIER) cc_final: 0.8648 (p) REVERT: T 266 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6415 (tt) REVERT: T 297 GLN cc_start: 0.7901 (OUTLIER) cc_final: 0.7438 (mt0) REVERT: U 104 SER cc_start: 0.8902 (p) cc_final: 0.8696 (t) REVERT: U 142 VAL cc_start: 0.9743 (OUTLIER) cc_final: 0.9516 (m) REVERT: U 232 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8682 (p) REVERT: U 297 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.7456 (mt0) REVERT: V 232 THR cc_start: 0.8917 (OUTLIER) cc_final: 0.8538 (p) REVERT: V 266 ILE cc_start: 0.7164 (OUTLIER) cc_final: 0.6751 (tt) REVERT: V 323 MET cc_start: 0.6973 (mmm) cc_final: 0.6353 (tmm) REVERT: W 142 VAL cc_start: 0.9729 (OUTLIER) cc_final: 0.9498 (m) REVERT: W 191 ASN cc_start: 0.8601 (t0) cc_final: 0.8238 (t0) REVERT: W 232 THR cc_start: 0.8983 (OUTLIER) cc_final: 0.8606 (p) REVERT: W 266 ILE cc_start: 0.7054 (OUTLIER) cc_final: 0.6458 (tt) REVERT: X 232 THR cc_start: 0.8865 (OUTLIER) cc_final: 0.8635 (p) REVERT: X 266 ILE cc_start: 0.7082 (OUTLIER) cc_final: 0.6838 (tt) REVERT: Y 164 ARG cc_start: 0.8320 (mtm-85) cc_final: 0.7977 (mtt180) REVERT: Y 323 MET cc_start: 0.5882 (OUTLIER) cc_final: 0.5569 (tmm) REVERT: Y 337 LYS cc_start: 0.8659 (ptmt) cc_final: 0.8407 (pttp) REVERT: Z 232 THR cc_start: 0.8927 (OUTLIER) cc_final: 0.8549 (p) REVERT: Z 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6778 (tt) REVERT: Z 323 MET cc_start: 0.6376 (OUTLIER) cc_final: 0.5962 (tmm) REVERT: Z 337 LYS cc_start: 0.8800 (ptmt) cc_final: 0.8496 (pttt) REVERT: 0 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9496 (m) REVERT: 0 191 ASN cc_start: 0.8617 (t0) cc_final: 0.8139 (t0) REVERT: 0 232 THR cc_start: 0.8967 (OUTLIER) cc_final: 0.8580 (p) REVERT: 0 266 ILE cc_start: 0.7088 (OUTLIER) cc_final: 0.6495 (tt) REVERT: 1 155 ASN cc_start: 0.8289 (p0) cc_final: 0.7615 (p0) REVERT: 1 232 THR cc_start: 0.8863 (OUTLIER) cc_final: 0.8635 (p) REVERT: 1 266 ILE cc_start: 0.7027 (OUTLIER) cc_final: 0.6780 (tt) REVERT: 2 164 ARG cc_start: 0.8201 (mtm-85) cc_final: 0.7866 (mtt180) REVERT: 2 266 ILE cc_start: 0.6955 (OUTLIER) cc_final: 0.6565 (tt) REVERT: 2 323 MET cc_start: 0.6025 (OUTLIER) cc_final: 0.5731 (tmm) REVERT: 2 337 LYS cc_start: 0.8702 (ptmt) cc_final: 0.8472 (pttp) REVERT: 3 142 VAL cc_start: 0.9744 (OUTLIER) cc_final: 0.9513 (m) REVERT: 3 232 THR cc_start: 0.9012 (OUTLIER) cc_final: 0.8657 (p) REVERT: 3 266 ILE cc_start: 0.6802 (OUTLIER) cc_final: 0.6305 (tt) REVERT: 3 297 GLN cc_start: 0.7831 (OUTLIER) cc_final: 0.7338 (mt0) REVERT: 3 305 ILE cc_start: 0.7745 (mt) cc_final: 0.7440 (tp) REVERT: 4 142 VAL cc_start: 0.9731 (OUTLIER) cc_final: 0.9497 (m) REVERT: 4 191 ASN cc_start: 0.8587 (t0) cc_final: 0.8234 (t0) REVERT: 4 232 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8538 (p) REVERT: 4 258 ARG cc_start: 0.8053 (ptm-80) cc_final: 0.7573 (ptm-80) REVERT: 4 266 ILE cc_start: 0.7039 (OUTLIER) cc_final: 0.6477 (tt) REVERT: 5 155 ASN cc_start: 0.8317 (p0) cc_final: 0.8087 (m-40) REVERT: 5 232 THR cc_start: 0.8857 (OUTLIER) cc_final: 0.8630 (p) REVERT: 5 266 ILE cc_start: 0.7053 (OUTLIER) cc_final: 0.6805 (tt) REVERT: 6 164 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7918 (mtt180) REVERT: 6 323 MET cc_start: 0.6061 (OUTLIER) cc_final: 0.5791 (tmm) REVERT: 6 335 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.7894 (mtmt) REVERT: 6 337 LYS cc_start: 0.8669 (ptmt) cc_final: 0.8409 (pttp) REVERT: 7 142 VAL cc_start: 0.9742 (OUTLIER) cc_final: 0.9516 (m) REVERT: 7 232 THR cc_start: 0.8966 (OUTLIER) cc_final: 0.8690 (p) REVERT: 7 297 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.7307 (mt0) REVERT: 7 306 TYR cc_start: 0.7323 (t80) cc_final: 0.7118 (t80) REVERT: 8 232 THR cc_start: 0.8948 (OUTLIER) cc_final: 0.8586 (p) REVERT: 8 266 ILE cc_start: 0.7205 (OUTLIER) cc_final: 0.6863 (tt) REVERT: 8 323 MET cc_start: 0.6235 (OUTLIER) cc_final: 0.5862 (tmm) REVERT: 8 337 LYS cc_start: 0.8823 (ptmt) cc_final: 0.8524 (pttt) REVERT: 9 266 ILE cc_start: 0.7076 (OUTLIER) cc_final: 0.6828 (tt) REVERT: a 164 ARG cc_start: 0.8252 (mtm-85) cc_final: 0.7920 (mtt180) REVERT: a 323 MET cc_start: 0.5989 (OUTLIER) cc_final: 0.5708 (tmm) REVERT: a 335 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.7876 (mtmt) REVERT: a 337 LYS cc_start: 0.8690 (ptmt) cc_final: 0.8449 (pttp) REVERT: b 142 VAL cc_start: 0.9746 (OUTLIER) cc_final: 0.9520 (m) REVERT: b 232 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8666 (p) REVERT: b 266 ILE cc_start: 0.6907 (OUTLIER) cc_final: 0.6419 (tt) REVERT: b 297 GLN cc_start: 0.7968 (OUTLIER) cc_final: 0.7494 (mt0) REVERT: c 232 THR cc_start: 0.8921 (OUTLIER) cc_final: 0.8545 (p) REVERT: c 266 ILE cc_start: 0.7184 (OUTLIER) cc_final: 0.6782 (tt) REVERT: c 323 MET cc_start: 0.6933 (mmm) cc_final: 0.6401 (tmm) REVERT: d 142 VAL cc_start: 0.9730 (OUTLIER) cc_final: 0.9486 (m) REVERT: d 191 ASN cc_start: 0.8593 (t0) cc_final: 0.8102 (t0) REVERT: d 232 THR cc_start: 0.8992 (OUTLIER) cc_final: 0.8608 (p) REVERT: d 266 ILE cc_start: 0.7064 (OUTLIER) cc_final: 0.6458 (tt) REVERT: d 299 PHE cc_start: 0.7355 (m-80) cc_final: 0.7137 (m-80) REVERT: e 155 ASN cc_start: 0.8292 (p0) cc_final: 0.7627 (p0) REVERT: e 232 THR cc_start: 0.8862 (OUTLIER) cc_final: 0.8635 (p) REVERT: e 266 ILE cc_start: 0.7064 (OUTLIER) cc_final: 0.6828 (tt) REVERT: e 323 MET cc_start: 0.5677 (tmm) cc_final: 0.5408 (tmm) REVERT: f 164 ARG cc_start: 0.8250 (mtm-85) cc_final: 0.7916 (mtt180) REVERT: f 266 ILE cc_start: 0.7019 (OUTLIER) cc_final: 0.6630 (tt) REVERT: f 323 MET cc_start: 0.6040 (OUTLIER) cc_final: 0.5732 (tmm) REVERT: g 104 SER cc_start: 0.8907 (p) cc_final: 0.8701 (t) REVERT: g 142 VAL cc_start: 0.9745 (OUTLIER) cc_final: 0.9516 (m) REVERT: g 232 THR cc_start: 0.8957 (OUTLIER) cc_final: 0.8681 (p) REVERT: g 297 GLN cc_start: 0.7868 (OUTLIER) cc_final: 0.7315 (mt0) REVERT: h 232 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8529 (p) REVERT: h 266 ILE cc_start: 0.7180 (OUTLIER) cc_final: 0.6784 (tt) REVERT: h 323 MET cc_start: 0.6447 (OUTLIER) cc_final: 0.6092 (tmm) REVERT: i 142 VAL cc_start: 0.9734 (OUTLIER) cc_final: 0.9501 (m) REVERT: i 191 ASN cc_start: 0.8580 (t0) cc_final: 0.8229 (t0) REVERT: i 232 THR cc_start: 0.8893 (OUTLIER) cc_final: 0.8552 (p) REVERT: i 258 ARG cc_start: 0.8130 (ptm-80) cc_final: 0.7492 (ptm-80) REVERT: i 266 ILE cc_start: 0.7066 (OUTLIER) cc_final: 0.6471 (tt) REVERT: i 323 MET cc_start: 0.6573 (tmm) cc_final: 0.6288 (tmm) REVERT: j 142 VAL cc_start: 0.9728 (OUTLIER) cc_final: 0.9496 (m) REVERT: j 191 ASN cc_start: 0.8610 (t0) cc_final: 0.8131 (t0) REVERT: j 232 THR cc_start: 0.8977 (OUTLIER) cc_final: 0.8602 (p) REVERT: j 266 ILE cc_start: 0.7120 (OUTLIER) cc_final: 0.6514 (tt) REVERT: k 155 ASN cc_start: 0.8317 (p0) cc_final: 0.7636 (p0) REVERT: k 232 THR cc_start: 0.8864 (OUTLIER) cc_final: 0.8631 (p) REVERT: k 266 ILE cc_start: 0.7025 (OUTLIER) cc_final: 0.6778 (tt) REVERT: k 323 MET cc_start: 0.5760 (tmm) cc_final: 0.5369 (tmm) REVERT: l 164 ARG cc_start: 0.8244 (mtm-85) cc_final: 0.7907 (mtt180) REVERT: l 266 ILE cc_start: 0.7009 (OUTLIER) cc_final: 0.6617 (tt) REVERT: l 323 MET cc_start: 0.6017 (OUTLIER) cc_final: 0.5731 (tmm) REVERT: m 142 VAL cc_start: 0.9743 (OUTLIER) cc_final: 0.9519 (m) REVERT: m 232 THR cc_start: 0.9013 (OUTLIER) cc_final: 0.8651 (p) REVERT: m 266 ILE cc_start: 0.6833 (OUTLIER) cc_final: 0.6384 (tt) REVERT: m 297 GLN cc_start: 0.7845 (OUTLIER) cc_final: 0.7320 (mt0) REVERT: m 305 ILE cc_start: 0.7789 (mt) cc_final: 0.7489 (tp) REVERT: n 232 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8546 (p) REVERT: n 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6787 (tt) REVERT: n 323 MET cc_start: 0.7041 (mmm) cc_final: 0.6466 (tmm) REVERT: o 232 THR cc_start: 0.8917 (OUTLIER) cc_final: 0.8533 (p) REVERT: o 266 ILE cc_start: 0.7170 (OUTLIER) cc_final: 0.6770 (tt) REVERT: p 142 VAL cc_start: 0.9734 (OUTLIER) cc_final: 0.9503 (m) REVERT: p 191 ASN cc_start: 0.8562 (t0) cc_final: 0.8133 (t0) REVERT: p 232 THR cc_start: 0.8903 (OUTLIER) cc_final: 0.8562 (p) REVERT: p 266 ILE cc_start: 0.7067 (OUTLIER) cc_final: 0.6480 (tt) REVERT: p 323 MET cc_start: 0.6569 (tmm) cc_final: 0.6281 (tmm) REVERT: q 155 ASN cc_start: 0.8310 (p0) cc_final: 0.8082 (m-40) REVERT: q 232 THR cc_start: 0.8918 (OUTLIER) cc_final: 0.8635 (p) REVERT: q 266 ILE cc_start: 0.7058 (OUTLIER) cc_final: 0.6811 (tt) REVERT: r 164 ARG cc_start: 0.8321 (mtm-85) cc_final: 0.7977 (mtt180) REVERT: r 232 THR cc_start: 0.8874 (OUTLIER) cc_final: 0.8645 (m) REVERT: r 266 ILE cc_start: 0.7043 (OUTLIER) cc_final: 0.6622 (tt) REVERT: r 323 MET cc_start: 0.5966 (OUTLIER) cc_final: 0.5704 (tmm) REVERT: r 335 LYS cc_start: 0.8371 (OUTLIER) cc_final: 0.7890 (mtmt) REVERT: s 104 SER cc_start: 0.8912 (p) cc_final: 0.8700 (t) REVERT: s 142 VAL cc_start: 0.9744 (OUTLIER) cc_final: 0.9517 (m) REVERT: s 232 THR cc_start: 0.8949 (OUTLIER) cc_final: 0.8674 (p) REVERT: s 297 GLN cc_start: 0.7798 (OUTLIER) cc_final: 0.7369 (mt0) REVERT: t 104 SER cc_start: 0.8905 (p) cc_final: 0.8698 (t) REVERT: t 142 VAL cc_start: 0.9742 (OUTLIER) cc_final: 0.9515 (m) REVERT: t 232 THR cc_start: 0.9022 (OUTLIER) cc_final: 0.8668 (p) REVERT: t 266 ILE cc_start: 0.6836 (OUTLIER) cc_final: 0.6386 (tt) REVERT: t 297 GLN cc_start: 0.7775 (OUTLIER) cc_final: 0.7252 (mt0) REVERT: u 232 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8542 (p) REVERT: u 266 ILE cc_start: 0.7181 (OUTLIER) cc_final: 0.6784 (tt) REVERT: u 323 MET cc_start: 0.6444 (OUTLIER) cc_final: 0.5984 (tmm) REVERT: v 142 VAL cc_start: 0.9733 (OUTLIER) cc_final: 0.9491 (m) REVERT: v 191 ASN cc_start: 0.8620 (t0) cc_final: 0.8136 (t0) REVERT: v 232 THR cc_start: 0.8991 (OUTLIER) cc_final: 0.8611 (p) REVERT: v 266 ILE cc_start: 0.7098 (OUTLIER) cc_final: 0.6498 (tt) REVERT: w 155 ASN cc_start: 0.8286 (p0) cc_final: 0.7628 (p0) REVERT: w 232 THR cc_start: 0.8866 (OUTLIER) cc_final: 0.8637 (p) REVERT: w 266 ILE cc_start: 0.7046 (OUTLIER) cc_final: 0.6795 (tt) REVERT: x 164 ARG cc_start: 0.8248 (mtm-85) cc_final: 0.7914 (mtt180) REVERT: x 266 ILE cc_start: 0.6975 (OUTLIER) cc_final: 0.6559 (tt) REVERT: x 323 MET cc_start: 0.6020 (OUTLIER) cc_final: 0.5735 (tmm) REVERT: x 337 LYS cc_start: 0.8697 (ptmt) cc_final: 0.8463 (pttp) outliers start: 446 outliers final: 250 residues processed: 1423 average time/residue: 1.2178 time to fit residues: 3023.5936 Evaluate side-chains 1382 residues out of total 16080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 980 time to evaluate : 11.943 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 142 VAL Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 266 ILE Chi-restraints excluded: chain B residue 66 ILE Chi-restraints excluded: chain B residue 100 LEU Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 133 VAL Chi-restraints excluded: chain B residue 216 VAL Chi-restraints excluded: chain B residue 266 ILE Chi-restraints excluded: chain B residue 279 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 216 VAL Chi-restraints excluded: chain C residue 232 THR Chi-restraints excluded: chain C residue 279 VAL Chi-restraints excluded: chain C residue 286 THR Chi-restraints excluded: chain C residue 323 MET Chi-restraints excluded: chain C residue 335 LYS Chi-restraints excluded: chain D residue 66 ILE Chi-restraints excluded: chain D residue 133 VAL Chi-restraints excluded: chain D residue 142 VAL Chi-restraints excluded: chain D residue 216 VAL Chi-restraints excluded: chain D residue 232 THR Chi-restraints excluded: chain D residue 286 THR Chi-restraints excluded: chain D residue 297 GLN Chi-restraints excluded: chain E residue 88 VAL Chi-restraints excluded: chain E residue 142 VAL Chi-restraints excluded: chain E residue 232 THR Chi-restraints excluded: chain E residue 266 ILE Chi-restraints excluded: chain E residue 367 THR Chi-restraints excluded: chain F residue 66 ILE Chi-restraints excluded: chain F residue 100 LEU Chi-restraints excluded: chain F residue 126 VAL Chi-restraints excluded: chain F residue 216 VAL Chi-restraints excluded: chain F residue 232 THR Chi-restraints excluded: chain F residue 266 ILE Chi-restraints excluded: chain F residue 279 VAL Chi-restraints excluded: chain G residue 79 VAL Chi-restraints excluded: chain G residue 126 VAL Chi-restraints excluded: chain G residue 216 VAL Chi-restraints excluded: chain G residue 232 THR Chi-restraints excluded: chain G residue 279 VAL Chi-restraints excluded: chain G residue 286 THR Chi-restraints excluded: chain G residue 323 MET Chi-restraints excluded: chain H residue 133 VAL Chi-restraints excluded: chain H residue 142 VAL Chi-restraints excluded: chain H residue 216 VAL Chi-restraints excluded: chain H residue 232 THR Chi-restraints excluded: chain H residue 286 THR Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 142 VAL Chi-restraints excluded: chain I residue 232 THR Chi-restraints excluded: chain I residue 266 ILE Chi-restraints excluded: chain I residue 367 THR Chi-restraints excluded: chain J residue 133 VAL Chi-restraints excluded: chain J residue 142 VAL Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 266 ILE Chi-restraints excluded: chain J residue 278 THR Chi-restraints excluded: chain J residue 279 VAL Chi-restraints excluded: chain J residue 316 GLU Chi-restraints excluded: chain K residue 133 VAL Chi-restraints excluded: chain K residue 142 VAL Chi-restraints excluded: chain K residue 216 VAL Chi-restraints excluded: chain K residue 232 THR Chi-restraints excluded: chain K residue 266 ILE Chi-restraints excluded: chain K residue 279 VAL Chi-restraints excluded: chain K residue 286 THR Chi-restraints excluded: chain K residue 297 GLN Chi-restraints excluded: chain K residue 367 THR Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 142 VAL Chi-restraints excluded: chain L residue 232 THR Chi-restraints excluded: chain L residue 266 ILE Chi-restraints excluded: chain L residue 367 THR Chi-restraints excluded: chain M residue 133 VAL Chi-restraints excluded: chain M residue 142 VAL Chi-restraints excluded: chain M residue 232 THR Chi-restraints excluded: chain M residue 266 ILE Chi-restraints excluded: chain M residue 297 GLN Chi-restraints excluded: chain N residue 66 ILE Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain N residue 126 VAL Chi-restraints excluded: chain N residue 133 VAL Chi-restraints excluded: chain N residue 216 VAL Chi-restraints excluded: chain N residue 266 ILE Chi-restraints excluded: chain N residue 278 THR Chi-restraints excluded: chain N residue 279 VAL Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 126 VAL Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 216 VAL Chi-restraints excluded: chain O residue 266 ILE Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 286 THR Chi-restraints excluded: chain O residue 323 MET Chi-restraints excluded: chain O residue 335 LYS Chi-restraints excluded: chain P residue 142 VAL Chi-restraints excluded: chain P residue 232 THR Chi-restraints excluded: chain P residue 266 ILE Chi-restraints excluded: chain P residue 367 THR Chi-restraints excluded: chain Q residue 133 VAL Chi-restraints excluded: chain Q residue 142 VAL Chi-restraints excluded: chain Q residue 232 THR Chi-restraints excluded: chain Q residue 279 VAL Chi-restraints excluded: chain Q residue 297 GLN Chi-restraints excluded: chain Q residue 316 GLU Chi-restraints excluded: chain R residue 66 ILE Chi-restraints excluded: chain R residue 100 LEU Chi-restraints excluded: chain R residue 126 VAL Chi-restraints excluded: chain R residue 133 VAL Chi-restraints excluded: chain R residue 216 VAL Chi-restraints excluded: chain R residue 266 ILE Chi-restraints excluded: chain R residue 278 THR Chi-restraints excluded: chain R residue 279 VAL Chi-restraints excluded: chain S residue 79 VAL Chi-restraints excluded: chain S residue 126 VAL Chi-restraints excluded: chain S residue 216 VAL Chi-restraints excluded: chain S residue 232 THR Chi-restraints excluded: chain S residue 279 VAL Chi-restraints excluded: chain S residue 286 THR Chi-restraints excluded: chain S residue 323 MET Chi-restraints excluded: chain S residue 335 LYS Chi-restraints excluded: chain T residue 66 ILE Chi-restraints excluded: chain T residue 133 VAL Chi-restraints excluded: chain T residue 142 VAL Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 266 ILE Chi-restraints excluded: chain T residue 286 THR Chi-restraints excluded: chain T residue 297 GLN Chi-restraints excluded: chain T residue 367 THR Chi-restraints excluded: chain U residue 66 ILE Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 142 VAL Chi-restraints excluded: chain U residue 232 THR Chi-restraints excluded: chain U residue 279 VAL Chi-restraints excluded: chain U residue 286 THR Chi-restraints excluded: chain U residue 297 GLN Chi-restraints excluded: chain V residue 88 VAL Chi-restraints excluded: chain V residue 142 VAL Chi-restraints excluded: chain V residue 232 THR Chi-restraints excluded: chain V residue 266 ILE Chi-restraints excluded: chain V residue 367 THR Chi-restraints excluded: chain W residue 133 VAL Chi-restraints excluded: chain W residue 142 VAL Chi-restraints excluded: chain W residue 232 THR Chi-restraints excluded: chain W residue 266 ILE Chi-restraints excluded: chain W residue 279 VAL Chi-restraints excluded: chain W residue 316 GLU Chi-restraints excluded: chain X residue 66 ILE Chi-restraints excluded: chain X residue 126 VAL Chi-restraints excluded: chain X residue 216 VAL Chi-restraints excluded: chain X residue 232 THR Chi-restraints excluded: chain X residue 266 ILE Chi-restraints excluded: chain X residue 278 THR Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain Y residue 79 VAL Chi-restraints excluded: chain Y residue 126 VAL Chi-restraints excluded: chain Y residue 133 VAL Chi-restraints excluded: chain Y residue 279 VAL Chi-restraints excluded: chain Y residue 323 MET Chi-restraints excluded: chain Z residue 88 VAL Chi-restraints excluded: chain Z residue 142 VAL Chi-restraints excluded: chain Z residue 232 THR Chi-restraints excluded: chain Z residue 266 ILE Chi-restraints excluded: chain Z residue 323 MET Chi-restraints excluded: chain Z residue 367 THR Chi-restraints excluded: chain 0 residue 133 VAL Chi-restraints excluded: chain 0 residue 142 VAL Chi-restraints excluded: chain 0 residue 232 THR Chi-restraints excluded: chain 0 residue 266 ILE Chi-restraints excluded: chain 0 residue 316 GLU Chi-restraints excluded: chain 1 residue 66 ILE Chi-restraints excluded: chain 1 residue 126 VAL Chi-restraints excluded: chain 1 residue 216 VAL Chi-restraints excluded: chain 1 residue 232 THR Chi-restraints excluded: chain 1 residue 266 ILE Chi-restraints excluded: chain 1 residue 279 VAL Chi-restraints excluded: chain 2 residue 126 VAL Chi-restraints excluded: chain 2 residue 216 VAL Chi-restraints excluded: chain 2 residue 232 THR Chi-restraints excluded: chain 2 residue 266 ILE Chi-restraints excluded: chain 2 residue 279 VAL Chi-restraints excluded: chain 2 residue 286 THR Chi-restraints excluded: chain 2 residue 323 MET Chi-restraints excluded: chain 3 residue 133 VAL Chi-restraints excluded: chain 3 residue 142 VAL Chi-restraints excluded: chain 3 residue 216 VAL Chi-restraints excluded: chain 3 residue 232 THR Chi-restraints excluded: chain 3 residue 266 ILE Chi-restraints excluded: chain 3 residue 278 THR Chi-restraints excluded: chain 3 residue 286 THR Chi-restraints excluded: chain 3 residue 297 GLN Chi-restraints excluded: chain 4 residue 142 VAL Chi-restraints excluded: chain 4 residue 232 THR Chi-restraints excluded: chain 4 residue 266 ILE Chi-restraints excluded: chain 4 residue 279 VAL Chi-restraints excluded: chain 4 residue 316 GLU Chi-restraints excluded: chain 5 residue 66 ILE Chi-restraints excluded: chain 5 residue 126 VAL Chi-restraints excluded: chain 5 residue 216 VAL Chi-restraints excluded: chain 5 residue 232 THR Chi-restraints excluded: chain 5 residue 266 ILE Chi-restraints excluded: chain 5 residue 278 THR Chi-restraints excluded: chain 5 residue 279 VAL Chi-restraints excluded: chain 6 residue 79 VAL Chi-restraints excluded: chain 6 residue 126 VAL Chi-restraints excluded: chain 6 residue 133 VAL Chi-restraints excluded: chain 6 residue 216 VAL Chi-restraints excluded: chain 6 residue 279 VAL Chi-restraints excluded: chain 6 residue 286 THR Chi-restraints excluded: chain 6 residue 323 MET Chi-restraints excluded: chain 6 residue 335 LYS Chi-restraints excluded: chain 7 residue 66 ILE Chi-restraints excluded: chain 7 residue 133 VAL Chi-restraints excluded: chain 7 residue 142 VAL Chi-restraints excluded: chain 7 residue 232 THR Chi-restraints excluded: chain 7 residue 278 THR Chi-restraints excluded: chain 7 residue 279 VAL Chi-restraints excluded: chain 7 residue 286 THR Chi-restraints excluded: chain 7 residue 297 GLN Chi-restraints excluded: chain 8 residue 88 VAL Chi-restraints excluded: chain 8 residue 142 VAL Chi-restraints excluded: chain 8 residue 232 THR Chi-restraints excluded: chain 8 residue 266 ILE Chi-restraints excluded: chain 8 residue 323 MET Chi-restraints excluded: chain 8 residue 367 THR Chi-restraints excluded: chain 9 residue 66 ILE Chi-restraints excluded: chain 9 residue 100 LEU Chi-restraints excluded: chain 9 residue 126 VAL Chi-restraints excluded: chain 9 residue 133 VAL Chi-restraints excluded: chain 9 residue 216 VAL Chi-restraints excluded: chain 9 residue 266 ILE Chi-restraints excluded: chain 9 residue 279 VAL Chi-restraints excluded: chain a residue 79 VAL Chi-restraints excluded: chain a residue 126 VAL Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 216 VAL Chi-restraints excluded: chain a residue 279 VAL Chi-restraints excluded: chain a residue 286 THR Chi-restraints excluded: chain a residue 323 MET Chi-restraints excluded: chain a residue 335 LYS Chi-restraints excluded: chain b residue 66 ILE Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 142 VAL Chi-restraints excluded: chain b residue 216 VAL Chi-restraints excluded: chain b residue 232 THR Chi-restraints excluded: chain b residue 266 ILE Chi-restraints excluded: chain b residue 278 THR Chi-restraints excluded: chain b residue 279 VAL Chi-restraints excluded: chain b residue 286 THR Chi-restraints excluded: chain b residue 297 GLN Chi-restraints excluded: chain b residue 367 THR Chi-restraints excluded: chain c residue 66 ILE Chi-restraints excluded: chain c residue 142 VAL Chi-restraints excluded: chain c residue 232 THR Chi-restraints excluded: chain c residue 266 ILE Chi-restraints excluded: chain c residue 367 THR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 142 VAL Chi-restraints excluded: chain d residue 232 THR Chi-restraints excluded: chain d residue 266 ILE Chi-restraints excluded: chain d residue 279 VAL Chi-restraints excluded: chain d residue 297 GLN Chi-restraints excluded: chain d residue 316 GLU Chi-restraints excluded: chain e residue 66 ILE Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 216 VAL Chi-restraints excluded: chain e residue 232 THR Chi-restraints excluded: chain e residue 266 ILE Chi-restraints excluded: chain e residue 278 THR Chi-restraints excluded: chain e residue 279 VAL Chi-restraints excluded: chain f residue 79 VAL Chi-restraints excluded: chain f residue 126 VAL Chi-restraints excluded: chain f residue 133 VAL Chi-restraints excluded: chain f residue 216 VAL Chi-restraints excluded: chain f residue 266 ILE Chi-restraints excluded: chain f residue 279 VAL Chi-restraints excluded: chain f residue 286 THR Chi-restraints excluded: chain f residue 323 MET Chi-restraints excluded: chain g residue 66 ILE Chi-restraints excluded: chain g residue 133 VAL Chi-restraints excluded: chain g residue 142 VAL Chi-restraints excluded: chain g residue 216 VAL Chi-restraints excluded: chain g residue 232 THR Chi-restraints excluded: chain g residue 278 THR Chi-restraints excluded: chain g residue 279 VAL Chi-restraints excluded: chain g residue 286 THR Chi-restraints excluded: chain g residue 297 GLN Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 142 VAL Chi-restraints excluded: chain h residue 232 THR Chi-restraints excluded: chain h residue 266 ILE Chi-restraints excluded: chain h residue 323 MET Chi-restraints excluded: chain h residue 367 THR Chi-restraints excluded: chain i residue 142 VAL Chi-restraints excluded: chain i residue 232 THR Chi-restraints excluded: chain i residue 266 ILE Chi-restraints excluded: chain i residue 279 VAL Chi-restraints excluded: chain i residue 316 GLU Chi-restraints excluded: chain j residue 133 VAL Chi-restraints excluded: chain j residue 142 VAL Chi-restraints excluded: chain j residue 216 VAL Chi-restraints excluded: chain j residue 232 THR Chi-restraints excluded: chain j residue 266 ILE Chi-restraints excluded: chain j residue 279 VAL Chi-restraints excluded: chain j residue 316 GLU Chi-restraints excluded: chain k residue 66 ILE Chi-restraints excluded: chain k residue 100 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 216 VAL Chi-restraints excluded: chain k residue 232 THR Chi-restraints excluded: chain k residue 266 ILE Chi-restraints excluded: chain k residue 279 VAL Chi-restraints excluded: chain l residue 126 VAL Chi-restraints excluded: chain l residue 216 VAL Chi-restraints excluded: chain l residue 232 THR Chi-restraints excluded: chain l residue 266 ILE Chi-restraints excluded: chain l residue 279 VAL Chi-restraints excluded: chain l residue 286 THR Chi-restraints excluded: chain l residue 323 MET Chi-restraints excluded: chain m residue 133 VAL Chi-restraints excluded: chain m residue 142 VAL Chi-restraints excluded: chain m residue 216 VAL Chi-restraints excluded: chain m residue 232 THR Chi-restraints excluded: chain m residue 266 ILE Chi-restraints excluded: chain m residue 279 VAL Chi-restraints excluded: chain m residue 286 THR Chi-restraints excluded: chain m residue 297 GLN Chi-restraints excluded: chain n residue 142 VAL Chi-restraints excluded: chain n residue 232 THR Chi-restraints excluded: chain n residue 266 ILE Chi-restraints excluded: chain n residue 367 THR Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 142 VAL Chi-restraints excluded: chain o residue 232 THR Chi-restraints excluded: chain o residue 266 ILE Chi-restraints excluded: chain o residue 367 THR Chi-restraints excluded: chain p residue 142 VAL Chi-restraints excluded: chain p residue 216 VAL Chi-restraints excluded: chain p residue 232 THR Chi-restraints excluded: chain p residue 266 ILE Chi-restraints excluded: chain p residue 279 VAL Chi-restraints excluded: chain p residue 316 GLU Chi-restraints excluded: chain q residue 66 ILE Chi-restraints excluded: chain q residue 126 VAL Chi-restraints excluded: chain q residue 216 VAL Chi-restraints excluded: chain q residue 232 THR Chi-restraints excluded: chain q residue 266 ILE Chi-restraints excluded: chain q residue 278 THR Chi-restraints excluded: chain q residue 279 VAL Chi-restraints excluded: chain r residue 79 VAL Chi-restraints excluded: chain r residue 126 VAL Chi-restraints excluded: chain r residue 232 THR Chi-restraints excluded: chain r residue 266 ILE Chi-restraints excluded: chain r residue 279 VAL Chi-restraints excluded: chain r residue 286 THR Chi-restraints excluded: chain r residue 323 MET Chi-restraints excluded: chain r residue 335 LYS Chi-restraints excluded: chain s residue 66 ILE Chi-restraints excluded: chain s residue 133 VAL Chi-restraints excluded: chain s residue 142 VAL Chi-restraints excluded: chain s residue 232 THR Chi-restraints excluded: chain s residue 279 VAL Chi-restraints excluded: chain s residue 286 THR Chi-restraints excluded: chain s residue 297 GLN Chi-restraints excluded: chain t residue 66 ILE Chi-restraints excluded: chain t residue 133 VAL Chi-restraints excluded: chain t residue 142 VAL Chi-restraints excluded: chain t residue 216 VAL Chi-restraints excluded: chain t residue 232 THR Chi-restraints excluded: chain t residue 266 ILE Chi-restraints excluded: chain t residue 286 THR Chi-restraints excluded: chain t residue 297 GLN Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 142 VAL Chi-restraints excluded: chain u residue 232 THR Chi-restraints excluded: chain u residue 266 ILE Chi-restraints excluded: chain u residue 323 MET Chi-restraints excluded: chain u residue 367 THR Chi-restraints excluded: chain v residue 133 VAL Chi-restraints excluded: chain v residue 142 VAL Chi-restraints excluded: chain v residue 232 THR Chi-restraints excluded: chain v residue 266 ILE Chi-restraints excluded: chain v residue 279 VAL Chi-restraints excluded: chain v residue 316 GLU Chi-restraints excluded: chain w residue 66 ILE Chi-restraints excluded: chain w residue 126 VAL Chi-restraints excluded: chain w residue 216 VAL Chi-restraints excluded: chain w residue 232 THR Chi-restraints excluded: chain w residue 266 ILE Chi-restraints excluded: chain w residue 278 THR Chi-restraints excluded: chain w residue 279 VAL Chi-restraints excluded: chain x residue 126 VAL Chi-restraints excluded: chain x residue 216 VAL Chi-restraints excluded: chain x residue 232 THR Chi-restraints excluded: chain x residue 266 ILE Chi-restraints excluded: chain x residue 279 VAL Chi-restraints excluded: chain x residue 286 THR Chi-restraints excluded: chain x residue 323 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1800 random chunks: chunk 875 optimal weight: 0.9990 chunk 1134 optimal weight: 20.0000 chunk 1521 optimal weight: 0.9990 chunk 437 optimal weight: 1.9990 chunk 1316 optimal weight: 10.0000 chunk 210 optimal weight: 8.9990 chunk 396 optimal weight: 4.9990 chunk 1430 optimal weight: 30.0000 chunk 598 optimal weight: 20.0000 chunk 1468 optimal weight: 20.0000 chunk 181 optimal weight: 9.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 191 ASN ** C 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 191 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 191 ASN ** H 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 191 ASN ** K 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 191 ASN ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 191 ASN ** S 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 191 ASN ** Y 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 191 ASN ** 2 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 191 ASN ** 3 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 191 ASN ** 6 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 191 ASN ** a 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 191 ASN ** f 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 191 ASN ** l 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 191 ASN ** r 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 297 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 191 ASN ** x 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3658 r_free = 0.3658 target = 0.131621 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.111472 restraints weight = 208761.380| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.107563 restraints weight = 591655.191| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.103347 restraints weight = 335857.670| |-----------------------------------------------------------------------------| r_work (final): 0.3198 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.3597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 142560 Z= 0.329 Angle : 0.537 16.470 195000 Z= 0.286 Chirality : 0.047 0.173 23760 Planarity : 0.004 0.036 24900 Dihedral : 4.701 23.877 19272 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.26 % Favored : 93.74 % Rotamer: Outliers : 3.06 % Allowed : 13.84 % Favored : 83.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -1.87 (0.06), residues: 18060 helix: -1.29 (0.13), residues: 1440 sheet: -0.95 (0.06), residues: 7080 loop : -1.41 (0.06), residues: 9540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP F 122 PHE 0.039 0.002 PHE C 177 TYR 0.014 0.002 TYR 2 144 ARG 0.004 0.001 ARG r 258 =============================================================================== Job complete usr+sys time: 44485.59 seconds wall clock time: 773 minutes 18.69 seconds (46398.69 seconds total)