Starting phenix.real_space_refine on Sat Mar 16 06:31:09 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rc8_4803/03_2024/6rc8_4803.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.016 sd= 0.727 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 288 5.16 5 C 83208 2.51 5 N 21768 2.21 5 O 24888 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 339": "NH1" <-> "NH2" Residue "B ARG 116": "NH1" <-> "NH2" Residue "B ARG 305": "NH1" <-> "NH2" Residue "B TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 339": "NH1" <-> "NH2" Residue "D ARG 116": "NH1" <-> "NH2" Residue "D ARG 305": "NH1" <-> "NH2" Residue "D TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 339": "NH1" <-> "NH2" Residue "F ARG 116": "NH1" <-> "NH2" Residue "F ARG 305": "NH1" <-> "NH2" Residue "F TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 339": "NH1" <-> "NH2" Residue "H ARG 116": "NH1" <-> "NH2" Residue "H ARG 305": "NH1" <-> "NH2" Residue "H TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 339": "NH1" <-> "NH2" Residue "J ARG 116": "NH1" <-> "NH2" Residue "J ARG 305": "NH1" <-> "NH2" Residue "J TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 339": "NH1" <-> "NH2" Residue "L ARG 116": "NH1" <-> "NH2" Residue "L ARG 305": "NH1" <-> "NH2" Residue "L TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 339": "NH1" <-> "NH2" Residue "N ARG 116": "NH1" <-> "NH2" Residue "N ARG 305": "NH1" <-> "NH2" Residue "N TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 339": "NH1" <-> "NH2" Residue "P ARG 116": "NH1" <-> "NH2" Residue "P ARG 305": "NH1" <-> "NH2" Residue "P TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 339": "NH1" <-> "NH2" Residue "R ARG 116": "NH1" <-> "NH2" Residue "R ARG 305": "NH1" <-> "NH2" Residue "R TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 339": "NH1" <-> "NH2" Residue "T ARG 116": "NH1" <-> "NH2" Residue "T ARG 305": "NH1" <-> "NH2" Residue "T TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 339": "NH1" <-> "NH2" Residue "V ARG 116": "NH1" <-> "NH2" Residue "V ARG 305": "NH1" <-> "NH2" Residue "V TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 339": "NH1" <-> "NH2" Residue "X ARG 116": "NH1" <-> "NH2" Residue "X ARG 305": "NH1" <-> "NH2" Residue "X TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 339": "NH1" <-> "NH2" Residue "Z ARG 116": "NH1" <-> "NH2" Residue "Z ARG 305": "NH1" <-> "NH2" Residue "Z TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 339": "NH1" <-> "NH2" Residue "1 ARG 116": "NH1" <-> "NH2" Residue "1 ARG 305": "NH1" <-> "NH2" Residue "1 TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 339": "NH1" <-> "NH2" Residue "3 ARG 116": "NH1" <-> "NH2" Residue "3 ARG 305": "NH1" <-> "NH2" Residue "3 TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 339": "NH1" <-> "NH2" Residue "5 ARG 116": "NH1" <-> "NH2" Residue "5 ARG 305": "NH1" <-> "NH2" Residue "5 TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 339": "NH1" <-> "NH2" Residue "7 ARG 116": "NH1" <-> "NH2" Residue "7 ARG 305": "NH1" <-> "NH2" Residue "7 TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 339": "NH1" <-> "NH2" Residue "9 ARG 116": "NH1" <-> "NH2" Residue "9 ARG 305": "NH1" <-> "NH2" Residue "9 TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 339": "NH1" <-> "NH2" Residue "b ARG 116": "NH1" <-> "NH2" Residue "b ARG 305": "NH1" <-> "NH2" Residue "b TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 339": "NH1" <-> "NH2" Residue "d ARG 116": "NH1" <-> "NH2" Residue "d ARG 305": "NH1" <-> "NH2" Residue "d TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 339": "NH1" <-> "NH2" Residue "f ARG 116": "NH1" <-> "NH2" Residue "f ARG 305": "NH1" <-> "NH2" Residue "f TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 339": "NH1" <-> "NH2" Residue "h ARG 116": "NH1" <-> "NH2" Residue "h ARG 305": "NH1" <-> "NH2" Residue "h TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 339": "NH1" <-> "NH2" Residue "j ARG 116": "NH1" <-> "NH2" Residue "j ARG 305": "NH1" <-> "NH2" Residue "j TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 339": "NH1" <-> "NH2" Residue "l ARG 116": "NH1" <-> "NH2" Residue "l ARG 305": "NH1" <-> "NH2" Residue "l TYR 406": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 130152 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "B" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "C" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "D" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "E" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "F" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "G" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "H" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "I" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "J" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "K" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "L" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "M" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "N" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "O" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "P" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "Q" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "R" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "S" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "T" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "U" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "V" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "W" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "X" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "Y" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "Z" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "0" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "1" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "2" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "3" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "4" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "5" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "6" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "7" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "8" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "9" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "a" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "b" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "c" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "d" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "e" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "f" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "g" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "h" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "i" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "j" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Chain: "k" Number of atoms: 2696 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2696 Classifications: {'peptide': 348} Link IDs: {'PTRANS': 19, 'TRANS': 328} Chain: "l" Number of atoms: 2727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 355, 2727 Classifications: {'peptide': 355} Link IDs: {'PTRANS': 25, 'TRANS': 329} Chain breaks: 2 Time building chain proxies: 46.76, per 1000 atoms: 0.36 Number of scatterers: 130152 At special positions: 0 Unit cell: (241.681, 247.269, 184.404, 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 288 16.00 O 24888 8.00 N 21768 7.00 C 83208 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: 34.84 Conformation dependent library (CDL) restraints added in 16.5 seconds 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31248 Finding SS restraints... Secondary structure from input PDB file: 528 helices and 192 sheets defined 32.1% alpha, 8.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.37 Creating SS restraints... Processing helix chain 'A' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE A 55 " --> pdb=" O ASN A 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL A 57 " --> pdb=" O ALA A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU A 73 " --> pdb=" O THR A 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET A 76 " --> pdb=" O SER A 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS A 77 " --> pdb=" O LEU A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA A 95 " --> pdb=" O ALA A 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP A 98 " --> pdb=" O VAL A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL A 119 " --> pdb=" O ALA A 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN A 122 " --> pdb=" O THR A 118 " (cutoff:3.500A) Processing helix chain 'A' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE A 176 " --> pdb=" O PRO A 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE A 181 " --> pdb=" O ALA A 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR A 182 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN A 183 " --> pdb=" O ALA A 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR A 184 " --> pdb=" O SER A 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG A 186 " --> pdb=" O THR A 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR A 187 " --> pdb=" O GLN A 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY A 189 " --> pdb=" O ASP A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG A 253 " --> pdb=" O TYR A 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE A 256 " --> pdb=" O VAL A 252 " (cutoff:3.500A) Processing helix chain 'A' and resid 262 through 267 Processing helix chain 'A' and resid 268 through 270 No H-bonds generated for 'chain 'A' and resid 268 through 270' Processing helix chain 'A' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG A 282 " --> pdb=" O PRO A 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA A 285 " --> pdb=" O GLN A 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP A 288 " --> pdb=" O LYS A 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER A 289 " --> pdb=" O ALA A 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR A 290 " --> pdb=" O ALA A 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER A 293 " --> pdb=" O SER A 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN A 296 " --> pdb=" O HIS A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 320 through 326 Processing helix chain 'B' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA B 44 " --> pdb=" O PRO B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE B 58 " --> pdb=" O LEU B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG B 116 " --> pdb=" O SER B 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU B 117 " --> pdb=" O VAL B 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR B 118 " --> pdb=" O ALA B 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE B 119 " --> pdb=" O LEU B 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN B 121 " --> pdb=" O LEU B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU B 140 " --> pdb=" O ASP B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP B 148 " --> pdb=" O PRO B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG B 166 " --> pdb=" O ASP B 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA B 168 " --> pdb=" O THR B 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY B 171 " --> pdb=" O THR B 167 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU B 177 " --> pdb=" O ALA B 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP B 178 " --> pdb=" O ALA B 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR B 281 " --> pdb=" O VAL B 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP B 282 " --> pdb=" O TYR B 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY B 283 " --> pdb=" O GLY B 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU B 284 " --> pdb=" O LYS B 280 " (cutoff:3.500A) Processing helix chain 'B' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU B 313 " --> pdb=" O GLU B 309 " (cutoff:3.500A) Processing helix chain 'B' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE B 353 " --> pdb=" O VAL B 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG B 358 " --> pdb=" O ASP B 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP B 359 " --> pdb=" O ALA B 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE B 360 " --> pdb=" O ALA B 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA B 363 " --> pdb=" O ASP B 359 " (cutoff:3.500A) Processing helix chain 'B' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP B 377 " --> pdb=" O SER B 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG B 379 " --> pdb=" O LEU B 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR B 387 " --> pdb=" O ALA B 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG B 390 " --> pdb=" O ASN B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU B 420 " --> pdb=" O THR B 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 51 through 59 removed outlier: 3.933A pdb=" N PHE C 55 " --> pdb=" O ASN C 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL C 57 " --> pdb=" O ALA C 53 " (cutoff:3.500A) Processing helix chain 'C' and resid 67 through 77 removed outlier: 3.762A pdb=" N LEU C 73 " --> pdb=" O THR C 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET C 76 " --> pdb=" O SER C 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS C 77 " --> pdb=" O LEU C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA C 95 " --> pdb=" O ALA C 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP C 98 " --> pdb=" O VAL C 94 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA C 115 " --> pdb=" O THR C 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL C 119 " --> pdb=" O ALA C 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN C 122 " --> pdb=" O THR C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE C 181 " --> pdb=" O ALA C 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR C 182 " --> pdb=" O ALA C 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN C 183 " --> pdb=" O ALA C 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR C 184 " --> pdb=" O SER C 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG C 186 " --> pdb=" O THR C 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR C 187 " --> pdb=" O GLN C 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY C 189 " --> pdb=" O ASP C 185 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG C 253 " --> pdb=" O TYR C 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE C 256 " --> pdb=" O VAL C 252 " (cutoff:3.500A) Processing helix chain 'C' and resid 262 through 267 Processing helix chain 'C' and resid 268 through 270 No H-bonds generated for 'chain 'C' and resid 268 through 270' Processing helix chain 'C' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG C 282 " --> pdb=" O PRO C 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA C 285 " --> pdb=" O GLN C 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP C 288 " --> pdb=" O LYS C 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER C 289 " --> pdb=" O ALA C 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR C 290 " --> pdb=" O ALA C 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER C 293 " --> pdb=" O SER C 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN C 296 " --> pdb=" O HIS C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 320 through 326 Processing helix chain 'D' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA D 44 " --> pdb=" O PRO D 41 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 122 removed outlier: 3.733A pdb=" N ARG D 116 " --> pdb=" O SER D 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU D 117 " --> pdb=" O VAL D 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR D 118 " --> pdb=" O ALA D 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE D 119 " --> pdb=" O LEU D 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN D 121 " --> pdb=" O LEU D 117 " (cutoff:3.500A) Processing helix chain 'D' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU D 140 " --> pdb=" O ASP D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP D 148 " --> pdb=" O PRO D 144 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG D 166 " --> pdb=" O ASP D 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA D 168 " --> pdb=" O THR D 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY D 171 " --> pdb=" O THR D 167 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU D 177 " --> pdb=" O ALA D 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP D 178 " --> pdb=" O ALA D 175 " (cutoff:3.500A) Processing helix chain 'D' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR D 281 " --> pdb=" O VAL D 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP D 282 " --> pdb=" O TYR D 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY D 283 " --> pdb=" O GLY D 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU D 284 " --> pdb=" O LYS D 280 " (cutoff:3.500A) Processing helix chain 'D' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU D 313 " --> pdb=" O GLU D 309 " (cutoff:3.500A) Processing helix chain 'D' and resid 346 through 364 removed outlier: 3.723A pdb=" N PHE D 353 " --> pdb=" O VAL D 349 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG D 358 " --> pdb=" O ASP D 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP D 359 " --> pdb=" O ALA D 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE D 360 " --> pdb=" O ALA D 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) Processing helix chain 'D' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP D 377 " --> pdb=" O SER D 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG D 379 " --> pdb=" O LEU D 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR D 387 " --> pdb=" O ALA D 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG D 390 " --> pdb=" O ASN D 386 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 421 removed outlier: 3.907A pdb=" N GLU D 420 " --> pdb=" O THR D 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE E 55 " --> pdb=" O ASN E 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL E 57 " --> pdb=" O ALA E 53 " (cutoff:3.500A) Processing helix chain 'E' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU E 73 " --> pdb=" O THR E 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET E 76 " --> pdb=" O SER E 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS E 77 " --> pdb=" O LEU E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA E 95 " --> pdb=" O ALA E 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP E 98 " --> pdb=" O VAL E 94 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA E 115 " --> pdb=" O THR E 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL E 119 " --> pdb=" O ALA E 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN E 122 " --> pdb=" O THR E 118 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE E 176 " --> pdb=" O PRO E 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE E 181 " --> pdb=" O ALA E 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR E 182 " --> pdb=" O ALA E 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN E 183 " --> pdb=" O ALA E 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR E 184 " --> pdb=" O SER E 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG E 186 " --> pdb=" O THR E 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR E 187 " --> pdb=" O GLN E 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY E 189 " --> pdb=" O ASP E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG E 253 " --> pdb=" O TYR E 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE E 256 " --> pdb=" O VAL E 252 " (cutoff:3.500A) Processing helix chain 'E' and resid 262 through 267 Processing helix chain 'E' and resid 268 through 270 No H-bonds generated for 'chain 'E' and resid 268 through 270' Processing helix chain 'E' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG E 282 " --> pdb=" O PRO E 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA E 285 " --> pdb=" O GLN E 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP E 288 " --> pdb=" O LYS E 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER E 289 " --> pdb=" O ALA E 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR E 290 " --> pdb=" O ALA E 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER E 293 " --> pdb=" O SER E 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN E 296 " --> pdb=" O HIS E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 320 through 326 Processing helix chain 'F' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA F 44 " --> pdb=" O PRO F 41 " (cutoff:3.500A) Processing helix chain 'F' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE F 58 " --> pdb=" O LEU F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG F 116 " --> pdb=" O SER F 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU F 117 " --> pdb=" O VAL F 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR F 118 " --> pdb=" O ALA F 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE F 119 " --> pdb=" O LEU F 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN F 121 " --> pdb=" O LEU F 117 " (cutoff:3.500A) Processing helix chain 'F' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU F 140 " --> pdb=" O ASP F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP F 148 " --> pdb=" O PRO F 144 " (cutoff:3.500A) Processing helix chain 'F' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG F 166 " --> pdb=" O ASP F 162 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA F 168 " --> pdb=" O THR F 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY F 171 " --> pdb=" O THR F 167 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU F 177 " --> pdb=" O ALA F 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP F 178 " --> pdb=" O ALA F 175 " (cutoff:3.500A) Processing helix chain 'F' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR F 281 " --> pdb=" O VAL F 277 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASP F 282 " --> pdb=" O TYR F 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY F 283 " --> pdb=" O GLY F 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU F 284 " --> pdb=" O LYS F 280 " (cutoff:3.500A) Processing helix chain 'F' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU F 313 " --> pdb=" O GLU F 309 " (cutoff:3.500A) Processing helix chain 'F' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE F 353 " --> pdb=" O VAL F 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG F 358 " --> pdb=" O ASP F 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP F 359 " --> pdb=" O ALA F 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE F 360 " --> pdb=" O ALA F 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA F 363 " --> pdb=" O ASP F 359 " (cutoff:3.500A) Processing helix chain 'F' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP F 377 " --> pdb=" O SER F 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG F 379 " --> pdb=" O LEU F 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR F 387 " --> pdb=" O ALA F 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG F 390 " --> pdb=" O ASN F 386 " (cutoff:3.500A) Processing helix chain 'F' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU F 420 " --> pdb=" O THR F 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE G 55 " --> pdb=" O ASN G 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL G 57 " --> pdb=" O ALA G 53 " (cutoff:3.500A) Processing helix chain 'G' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU G 73 " --> pdb=" O THR G 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET G 76 " --> pdb=" O SER G 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS G 77 " --> pdb=" O LEU G 73 " (cutoff:3.500A) Processing helix chain 'G' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA G 95 " --> pdb=" O ALA G 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP G 98 " --> pdb=" O VAL G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA G 115 " --> pdb=" O THR G 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL G 119 " --> pdb=" O ALA G 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN G 122 " --> pdb=" O THR G 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 172 through 189 removed outlier: 3.902A pdb=" N ILE G 176 " --> pdb=" O PRO G 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE G 181 " --> pdb=" O ALA G 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR G 182 " --> pdb=" O ALA G 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN G 183 " --> pdb=" O ALA G 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR G 184 " --> pdb=" O SER G 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG G 186 " --> pdb=" O THR G 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR G 187 " --> pdb=" O GLN G 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY G 189 " --> pdb=" O ASP G 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG G 253 " --> pdb=" O TYR G 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE G 256 " --> pdb=" O VAL G 252 " (cutoff:3.500A) Processing helix chain 'G' and resid 262 through 267 Processing helix chain 'G' and resid 268 through 270 No H-bonds generated for 'chain 'G' and resid 268 through 270' Processing helix chain 'G' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG G 282 " --> pdb=" O PRO G 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA G 285 " --> pdb=" O GLN G 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP G 288 " --> pdb=" O LYS G 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER G 289 " --> pdb=" O ALA G 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR G 290 " --> pdb=" O ALA G 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER G 293 " --> pdb=" O SER G 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN G 296 " --> pdb=" O HIS G 292 " (cutoff:3.500A) Processing helix chain 'G' and resid 320 through 326 Processing helix chain 'H' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA H 44 " --> pdb=" O PRO H 41 " (cutoff:3.500A) Processing helix chain 'H' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE H 58 " --> pdb=" O LEU H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG H 116 " --> pdb=" O SER H 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU H 117 " --> pdb=" O VAL H 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR H 118 " --> pdb=" O ALA H 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE H 119 " --> pdb=" O LEU H 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN H 121 " --> pdb=" O LEU H 117 " (cutoff:3.500A) Processing helix chain 'H' and resid 136 through 142 removed outlier: 3.560A pdb=" N LEU H 140 " --> pdb=" O ASP H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP H 148 " --> pdb=" O PRO H 144 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG H 166 " --> pdb=" O ASP H 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA H 168 " --> pdb=" O THR H 164 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY H 171 " --> pdb=" O THR H 167 " (cutoff:3.500A) Processing helix chain 'H' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU H 177 " --> pdb=" O ALA H 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP H 178 " --> pdb=" O ALA H 175 " (cutoff:3.500A) Processing helix chain 'H' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR H 281 " --> pdb=" O VAL H 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP H 282 " --> pdb=" O TYR H 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY H 283 " --> pdb=" O GLY H 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU H 284 " --> pdb=" O LYS H 280 " (cutoff:3.500A) Processing helix chain 'H' and resid 307 through 315 removed outlier: 4.623A pdb=" N GLU H 313 " --> pdb=" O GLU H 309 " (cutoff:3.500A) Processing helix chain 'H' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE H 353 " --> pdb=" O VAL H 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG H 358 " --> pdb=" O ASP H 354 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP H 359 " --> pdb=" O ALA H 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE H 360 " --> pdb=" O ALA H 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA H 363 " --> pdb=" O ASP H 359 " (cutoff:3.500A) Processing helix chain 'H' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP H 377 " --> pdb=" O SER H 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG H 379 " --> pdb=" O LEU H 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR H 387 " --> pdb=" O ALA H 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG H 390 " --> pdb=" O ASN H 386 " (cutoff:3.500A) Processing helix chain 'H' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU H 420 " --> pdb=" O THR H 417 " (cutoff:3.500A) Processing helix chain 'I' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE I 55 " --> pdb=" O ASN I 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL I 57 " --> pdb=" O ALA I 53 " (cutoff:3.500A) Processing helix chain 'I' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU I 73 " --> pdb=" O THR I 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET I 76 " --> pdb=" O SER I 72 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS I 77 " --> pdb=" O LEU I 73 " (cutoff:3.500A) Processing helix chain 'I' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA I 95 " --> pdb=" O ALA I 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP I 98 " --> pdb=" O VAL I 94 " (cutoff:3.500A) Processing helix chain 'I' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA I 115 " --> pdb=" O THR I 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL I 119 " --> pdb=" O ALA I 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN I 122 " --> pdb=" O THR I 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE I 176 " --> pdb=" O PRO I 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE I 181 " --> pdb=" O ALA I 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR I 182 " --> pdb=" O ALA I 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN I 183 " --> pdb=" O ALA I 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR I 184 " --> pdb=" O SER I 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG I 186 " --> pdb=" O THR I 182 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N THR I 187 " --> pdb=" O GLN I 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY I 189 " --> pdb=" O ASP I 185 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG I 253 " --> pdb=" O TYR I 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE I 256 " --> pdb=" O VAL I 252 " (cutoff:3.500A) Processing helix chain 'I' and resid 262 through 267 Processing helix chain 'I' and resid 268 through 270 No H-bonds generated for 'chain 'I' and resid 268 through 270' Processing helix chain 'I' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG I 282 " --> pdb=" O PRO I 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA I 285 " --> pdb=" O GLN I 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP I 288 " --> pdb=" O LYS I 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER I 289 " --> pdb=" O ALA I 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR I 290 " --> pdb=" O ALA I 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER I 293 " --> pdb=" O SER I 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN I 296 " --> pdb=" O HIS I 292 " (cutoff:3.500A) Processing helix chain 'I' and resid 320 through 326 Processing helix chain 'J' and resid 40 through 44 removed outlier: 3.512A pdb=" N ALA J 44 " --> pdb=" O PRO J 41 " (cutoff:3.500A) Processing helix chain 'J' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE J 58 " --> pdb=" O LEU J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG J 116 " --> pdb=" O SER J 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU J 117 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR J 118 " --> pdb=" O ALA J 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE J 119 " --> pdb=" O LEU J 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN J 121 " --> pdb=" O LEU J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU J 140 " --> pdb=" O ASP J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP J 148 " --> pdb=" O PRO J 144 " (cutoff:3.500A) Processing helix chain 'J' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG J 166 " --> pdb=" O ASP J 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA J 168 " --> pdb=" O THR J 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY J 171 " --> pdb=" O THR J 167 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU J 177 " --> pdb=" O ALA J 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP J 178 " --> pdb=" O ALA J 175 " (cutoff:3.500A) Processing helix chain 'J' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR J 281 " --> pdb=" O VAL J 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP J 282 " --> pdb=" O TYR J 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY J 283 " --> pdb=" O GLY J 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU J 284 " --> pdb=" O LYS J 280 " (cutoff:3.500A) Processing helix chain 'J' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU J 313 " --> pdb=" O GLU J 309 " (cutoff:3.500A) Processing helix chain 'J' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE J 353 " --> pdb=" O VAL J 349 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG J 358 " --> pdb=" O ASP J 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP J 359 " --> pdb=" O ALA J 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE J 360 " --> pdb=" O ALA J 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA J 363 " --> pdb=" O ASP J 359 " (cutoff:3.500A) Processing helix chain 'J' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP J 377 " --> pdb=" O SER J 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG J 379 " --> pdb=" O LEU J 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR J 387 " --> pdb=" O ALA J 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG J 390 " --> pdb=" O ASN J 386 " (cutoff:3.500A) Processing helix chain 'J' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU J 420 " --> pdb=" O THR J 417 " (cutoff:3.500A) Processing helix chain 'K' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE K 55 " --> pdb=" O ASN K 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL K 57 " --> pdb=" O ALA K 53 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU K 73 " --> pdb=" O THR K 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET K 76 " --> pdb=" O SER K 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS K 77 " --> pdb=" O LEU K 73 " (cutoff:3.500A) Processing helix chain 'K' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA K 95 " --> pdb=" O ALA K 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP K 98 " --> pdb=" O VAL K 94 " (cutoff:3.500A) Processing helix chain 'K' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA K 115 " --> pdb=" O THR K 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN K 122 " --> pdb=" O THR K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE K 176 " --> pdb=" O PRO K 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE K 181 " --> pdb=" O ALA K 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR K 182 " --> pdb=" O ALA K 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN K 183 " --> pdb=" O ALA K 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG K 186 " --> pdb=" O THR K 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR K 187 " --> pdb=" O GLN K 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY K 189 " --> pdb=" O ASP K 185 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 259 removed outlier: 3.614A pdb=" N ARG K 253 " --> pdb=" O TYR K 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE K 256 " --> pdb=" O VAL K 252 " (cutoff:3.500A) Processing helix chain 'K' and resid 262 through 267 Processing helix chain 'K' and resid 268 through 270 No H-bonds generated for 'chain 'K' and resid 268 through 270' Processing helix chain 'K' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG K 282 " --> pdb=" O PRO K 278 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA K 285 " --> pdb=" O GLN K 281 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP K 288 " --> pdb=" O LYS K 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER K 289 " --> pdb=" O ALA K 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR K 290 " --> pdb=" O ALA K 286 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER K 293 " --> pdb=" O SER K 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN K 296 " --> pdb=" O HIS K 292 " (cutoff:3.500A) Processing helix chain 'K' and resid 320 through 326 Processing helix chain 'L' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA L 44 " --> pdb=" O PRO L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE L 58 " --> pdb=" O LEU L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG L 116 " --> pdb=" O SER L 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU L 117 " --> pdb=" O VAL L 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR L 118 " --> pdb=" O ALA L 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE L 119 " --> pdb=" O LEU L 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN L 121 " --> pdb=" O LEU L 117 " (cutoff:3.500A) Processing helix chain 'L' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU L 140 " --> pdb=" O ASP L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP L 148 " --> pdb=" O PRO L 144 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG L 166 " --> pdb=" O ASP L 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA L 168 " --> pdb=" O THR L 164 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY L 171 " --> pdb=" O THR L 167 " (cutoff:3.500A) Processing helix chain 'L' and resid 173 through 178 removed outlier: 3.756A pdb=" N LEU L 177 " --> pdb=" O ALA L 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP L 178 " --> pdb=" O ALA L 175 " (cutoff:3.500A) Processing helix chain 'L' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR L 281 " --> pdb=" O VAL L 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP L 282 " --> pdb=" O TYR L 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY L 283 " --> pdb=" O GLY L 279 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU L 284 " --> pdb=" O LYS L 280 " (cutoff:3.500A) Processing helix chain 'L' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU L 313 " --> pdb=" O GLU L 309 " (cutoff:3.500A) Processing helix chain 'L' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE L 353 " --> pdb=" O VAL L 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG L 358 " --> pdb=" O ASP L 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP L 359 " --> pdb=" O ALA L 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE L 360 " --> pdb=" O ALA L 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA L 363 " --> pdb=" O ASP L 359 " (cutoff:3.500A) Processing helix chain 'L' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP L 377 " --> pdb=" O SER L 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG L 379 " --> pdb=" O LEU L 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR L 387 " --> pdb=" O ALA L 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG L 390 " --> pdb=" O ASN L 386 " (cutoff:3.500A) Processing helix chain 'L' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU L 420 " --> pdb=" O THR L 417 " (cutoff:3.500A) Processing helix chain 'M' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE M 55 " --> pdb=" O ASN M 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL M 57 " --> pdb=" O ALA M 53 " (cutoff:3.500A) Processing helix chain 'M' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU M 73 " --> pdb=" O THR M 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET M 76 " --> pdb=" O SER M 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS M 77 " --> pdb=" O LEU M 73 " (cutoff:3.500A) Processing helix chain 'M' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA M 95 " --> pdb=" O ALA M 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP M 98 " --> pdb=" O VAL M 94 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA M 115 " --> pdb=" O THR M 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL M 119 " --> pdb=" O ALA M 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN M 122 " --> pdb=" O THR M 118 " (cutoff:3.500A) Processing helix chain 'M' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE M 176 " --> pdb=" O PRO M 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE M 181 " --> pdb=" O ALA M 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR M 182 " --> pdb=" O ALA M 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN M 183 " --> pdb=" O ALA M 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR M 184 " --> pdb=" O SER M 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG M 186 " --> pdb=" O THR M 182 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N THR M 187 " --> pdb=" O GLN M 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY M 189 " --> pdb=" O ASP M 185 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG M 253 " --> pdb=" O TYR M 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE M 256 " --> pdb=" O VAL M 252 " (cutoff:3.500A) Processing helix chain 'M' and resid 262 through 267 Processing helix chain 'M' and resid 268 through 270 No H-bonds generated for 'chain 'M' and resid 268 through 270' Processing helix chain 'M' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG M 282 " --> pdb=" O PRO M 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA M 285 " --> pdb=" O GLN M 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP M 288 " --> pdb=" O LYS M 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER M 289 " --> pdb=" O ALA M 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR M 290 " --> pdb=" O ALA M 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER M 293 " --> pdb=" O SER M 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN M 296 " --> pdb=" O HIS M 292 " (cutoff:3.500A) Processing helix chain 'M' and resid 320 through 326 Processing helix chain 'N' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA N 44 " --> pdb=" O PRO N 41 " (cutoff:3.500A) Processing helix chain 'N' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE N 58 " --> pdb=" O LEU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG N 116 " --> pdb=" O SER N 112 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU N 117 " --> pdb=" O VAL N 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR N 118 " --> pdb=" O ALA N 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE N 119 " --> pdb=" O LEU N 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN N 121 " --> pdb=" O LEU N 117 " (cutoff:3.500A) Processing helix chain 'N' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU N 140 " --> pdb=" O ASP N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP N 148 " --> pdb=" O PRO N 144 " (cutoff:3.500A) Processing helix chain 'N' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG N 166 " --> pdb=" O ASP N 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA N 168 " --> pdb=" O THR N 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY N 171 " --> pdb=" O THR N 167 " (cutoff:3.500A) Processing helix chain 'N' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU N 177 " --> pdb=" O ALA N 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP N 178 " --> pdb=" O ALA N 175 " (cutoff:3.500A) Processing helix chain 'N' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR N 281 " --> pdb=" O VAL N 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP N 282 " --> pdb=" O TYR N 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY N 283 " --> pdb=" O GLY N 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU N 284 " --> pdb=" O LYS N 280 " (cutoff:3.500A) Processing helix chain 'N' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU N 313 " --> pdb=" O GLU N 309 " (cutoff:3.500A) Processing helix chain 'N' and resid 346 through 364 removed outlier: 3.725A pdb=" N PHE N 353 " --> pdb=" O VAL N 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG N 358 " --> pdb=" O ASP N 354 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP N 359 " --> pdb=" O ALA N 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE N 360 " --> pdb=" O ALA N 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA N 363 " --> pdb=" O ASP N 359 " (cutoff:3.500A) Processing helix chain 'N' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP N 377 " --> pdb=" O SER N 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG N 379 " --> pdb=" O LEU N 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR N 387 " --> pdb=" O ALA N 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG N 390 " --> pdb=" O ASN N 386 " (cutoff:3.500A) Processing helix chain 'N' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU N 420 " --> pdb=" O THR N 417 " (cutoff:3.500A) Processing helix chain 'O' and resid 51 through 59 removed outlier: 3.931A pdb=" N PHE O 55 " --> pdb=" O ASN O 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL O 57 " --> pdb=" O ALA O 53 " (cutoff:3.500A) Processing helix chain 'O' and resid 67 through 77 removed outlier: 3.762A pdb=" N LEU O 73 " --> pdb=" O THR O 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET O 76 " --> pdb=" O SER O 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS O 77 " --> pdb=" O LEU O 73 " (cutoff:3.500A) Processing helix chain 'O' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA O 95 " --> pdb=" O ALA O 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP O 98 " --> pdb=" O VAL O 94 " (cutoff:3.500A) Processing helix chain 'O' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA O 115 " --> pdb=" O THR O 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL O 119 " --> pdb=" O ALA O 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN O 122 " --> pdb=" O THR O 118 " (cutoff:3.500A) Processing helix chain 'O' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE O 176 " --> pdb=" O PRO O 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE O 181 " --> pdb=" O ALA O 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR O 182 " --> pdb=" O ALA O 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN O 183 " --> pdb=" O ALA O 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR O 184 " --> pdb=" O SER O 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG O 186 " --> pdb=" O THR O 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR O 187 " --> pdb=" O GLN O 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY O 189 " --> pdb=" O ASP O 185 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG O 253 " --> pdb=" O TYR O 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE O 256 " --> pdb=" O VAL O 252 " (cutoff:3.500A) Processing helix chain 'O' and resid 262 through 267 Processing helix chain 'O' and resid 268 through 270 No H-bonds generated for 'chain 'O' and resid 268 through 270' Processing helix chain 'O' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG O 282 " --> pdb=" O PRO O 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA O 285 " --> pdb=" O GLN O 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP O 288 " --> pdb=" O LYS O 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER O 289 " --> pdb=" O ALA O 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR O 290 " --> pdb=" O ALA O 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER O 293 " --> pdb=" O SER O 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN O 296 " --> pdb=" O HIS O 292 " (cutoff:3.500A) Processing helix chain 'O' and resid 320 through 326 Processing helix chain 'P' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA P 44 " --> pdb=" O PRO P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE P 58 " --> pdb=" O LEU P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG P 116 " --> pdb=" O SER P 112 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU P 117 " --> pdb=" O VAL P 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR P 118 " --> pdb=" O ALA P 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE P 119 " --> pdb=" O LEU P 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN P 121 " --> pdb=" O LEU P 117 " (cutoff:3.500A) Processing helix chain 'P' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU P 140 " --> pdb=" O ASP P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP P 148 " --> pdb=" O PRO P 144 " (cutoff:3.500A) Processing helix chain 'P' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG P 166 " --> pdb=" O ASP P 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA P 168 " --> pdb=" O THR P 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY P 171 " --> pdb=" O THR P 167 " (cutoff:3.500A) Processing helix chain 'P' and resid 173 through 178 removed outlier: 3.756A pdb=" N LEU P 177 " --> pdb=" O ALA P 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP P 178 " --> pdb=" O ALA P 175 " (cutoff:3.500A) Processing helix chain 'P' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR P 281 " --> pdb=" O VAL P 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP P 282 " --> pdb=" O TYR P 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY P 283 " --> pdb=" O GLY P 279 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU P 284 " --> pdb=" O LYS P 280 " (cutoff:3.500A) Processing helix chain 'P' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU P 313 " --> pdb=" O GLU P 309 " (cutoff:3.500A) Processing helix chain 'P' and resid 346 through 364 removed outlier: 3.723A pdb=" N PHE P 353 " --> pdb=" O VAL P 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG P 358 " --> pdb=" O ASP P 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP P 359 " --> pdb=" O ALA P 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE P 360 " --> pdb=" O ALA P 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA P 363 " --> pdb=" O ASP P 359 " (cutoff:3.500A) Processing helix chain 'P' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP P 377 " --> pdb=" O SER P 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG P 379 " --> pdb=" O LEU P 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR P 387 " --> pdb=" O ALA P 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG P 390 " --> pdb=" O ASN P 386 " (cutoff:3.500A) Processing helix chain 'P' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU P 420 " --> pdb=" O THR P 417 " (cutoff:3.500A) Processing helix chain 'Q' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE Q 55 " --> pdb=" O ASN Q 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL Q 57 " --> pdb=" O ALA Q 53 " (cutoff:3.500A) Processing helix chain 'Q' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU Q 73 " --> pdb=" O THR Q 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET Q 76 " --> pdb=" O SER Q 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS Q 77 " --> pdb=" O LEU Q 73 " (cutoff:3.500A) Processing helix chain 'Q' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA Q 95 " --> pdb=" O ALA Q 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP Q 98 " --> pdb=" O VAL Q 94 " (cutoff:3.500A) Processing helix chain 'Q' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA Q 115 " --> pdb=" O THR Q 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL Q 119 " --> pdb=" O ALA Q 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN Q 122 " --> pdb=" O THR Q 118 " (cutoff:3.500A) Processing helix chain 'Q' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE Q 176 " --> pdb=" O PRO Q 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE Q 181 " --> pdb=" O ALA Q 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR Q 182 " --> pdb=" O ALA Q 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN Q 183 " --> pdb=" O ALA Q 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR Q 184 " --> pdb=" O SER Q 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG Q 186 " --> pdb=" O THR Q 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR Q 187 " --> pdb=" O GLN Q 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY Q 189 " --> pdb=" O ASP Q 185 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG Q 253 " --> pdb=" O TYR Q 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE Q 256 " --> pdb=" O VAL Q 252 " (cutoff:3.500A) Processing helix chain 'Q' and resid 262 through 267 Processing helix chain 'Q' and resid 268 through 270 No H-bonds generated for 'chain 'Q' and resid 268 through 270' Processing helix chain 'Q' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG Q 282 " --> pdb=" O PRO Q 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA Q 285 " --> pdb=" O GLN Q 281 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP Q 288 " --> pdb=" O LYS Q 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER Q 289 " --> pdb=" O ALA Q 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR Q 290 " --> pdb=" O ALA Q 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER Q 293 " --> pdb=" O SER Q 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN Q 296 " --> pdb=" O HIS Q 292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 320 through 326 Processing helix chain 'R' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA R 44 " --> pdb=" O PRO R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE R 58 " --> pdb=" O LEU R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG R 116 " --> pdb=" O SER R 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU R 117 " --> pdb=" O VAL R 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR R 118 " --> pdb=" O ALA R 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE R 119 " --> pdb=" O LEU R 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN R 121 " --> pdb=" O LEU R 117 " (cutoff:3.500A) Processing helix chain 'R' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU R 140 " --> pdb=" O ASP R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP R 148 " --> pdb=" O PRO R 144 " (cutoff:3.500A) Processing helix chain 'R' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG R 166 " --> pdb=" O ASP R 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA R 168 " --> pdb=" O THR R 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY R 171 " --> pdb=" O THR R 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU R 177 " --> pdb=" O ALA R 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP R 178 " --> pdb=" O ALA R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR R 281 " --> pdb=" O VAL R 277 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP R 282 " --> pdb=" O TYR R 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY R 283 " --> pdb=" O GLY R 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU R 284 " --> pdb=" O LYS R 280 " (cutoff:3.500A) Processing helix chain 'R' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU R 313 " --> pdb=" O GLU R 309 " (cutoff:3.500A) Processing helix chain 'R' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE R 353 " --> pdb=" O VAL R 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG R 358 " --> pdb=" O ASP R 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP R 359 " --> pdb=" O ALA R 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE R 360 " --> pdb=" O ALA R 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA R 363 " --> pdb=" O ASP R 359 " (cutoff:3.500A) Processing helix chain 'R' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP R 377 " --> pdb=" O SER R 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG R 379 " --> pdb=" O LEU R 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR R 387 " --> pdb=" O ALA R 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG R 390 " --> pdb=" O ASN R 386 " (cutoff:3.500A) Processing helix chain 'R' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU R 420 " --> pdb=" O THR R 417 " (cutoff:3.500A) Processing helix chain 'S' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE S 55 " --> pdb=" O ASN S 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL S 57 " --> pdb=" O ALA S 53 " (cutoff:3.500A) Processing helix chain 'S' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU S 73 " --> pdb=" O THR S 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET S 76 " --> pdb=" O SER S 72 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS S 77 " --> pdb=" O LEU S 73 " (cutoff:3.500A) Processing helix chain 'S' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA S 95 " --> pdb=" O ALA S 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP S 98 " --> pdb=" O VAL S 94 " (cutoff:3.500A) Processing helix chain 'S' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA S 115 " --> pdb=" O THR S 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL S 119 " --> pdb=" O ALA S 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN S 122 " --> pdb=" O THR S 118 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE S 176 " --> pdb=" O PRO S 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE S 181 " --> pdb=" O ALA S 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR S 182 " --> pdb=" O ALA S 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN S 183 " --> pdb=" O ALA S 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR S 184 " --> pdb=" O SER S 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG S 186 " --> pdb=" O THR S 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR S 187 " --> pdb=" O GLN S 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY S 189 " --> pdb=" O ASP S 185 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 259 removed outlier: 3.614A pdb=" N ARG S 253 " --> pdb=" O TYR S 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE S 256 " --> pdb=" O VAL S 252 " (cutoff:3.500A) Processing helix chain 'S' and resid 262 through 267 Processing helix chain 'S' and resid 268 through 270 No H-bonds generated for 'chain 'S' and resid 268 through 270' Processing helix chain 'S' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG S 282 " --> pdb=" O PRO S 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA S 285 " --> pdb=" O GLN S 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP S 288 " --> pdb=" O LYS S 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER S 289 " --> pdb=" O ALA S 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR S 290 " --> pdb=" O ALA S 286 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER S 293 " --> pdb=" O SER S 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN S 296 " --> pdb=" O HIS S 292 " (cutoff:3.500A) Processing helix chain 'S' and resid 320 through 326 Processing helix chain 'T' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA T 44 " --> pdb=" O PRO T 41 " (cutoff:3.500A) Processing helix chain 'T' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE T 58 " --> pdb=" O LEU T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG T 116 " --> pdb=" O SER T 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU T 117 " --> pdb=" O VAL T 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR T 118 " --> pdb=" O ALA T 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE T 119 " --> pdb=" O LEU T 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN T 121 " --> pdb=" O LEU T 117 " (cutoff:3.500A) Processing helix chain 'T' and resid 136 through 142 removed outlier: 3.560A pdb=" N LEU T 140 " --> pdb=" O ASP T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP T 148 " --> pdb=" O PRO T 144 " (cutoff:3.500A) Processing helix chain 'T' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG T 166 " --> pdb=" O ASP T 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA T 168 " --> pdb=" O THR T 164 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY T 171 " --> pdb=" O THR T 167 " (cutoff:3.500A) Processing helix chain 'T' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU T 177 " --> pdb=" O ALA T 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP T 178 " --> pdb=" O ALA T 175 " (cutoff:3.500A) Processing helix chain 'T' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR T 281 " --> pdb=" O VAL T 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP T 282 " --> pdb=" O TYR T 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY T 283 " --> pdb=" O GLY T 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU T 284 " --> pdb=" O LYS T 280 " (cutoff:3.500A) Processing helix chain 'T' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU T 313 " --> pdb=" O GLU T 309 " (cutoff:3.500A) Processing helix chain 'T' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE T 353 " --> pdb=" O VAL T 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG T 358 " --> pdb=" O ASP T 354 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP T 359 " --> pdb=" O ALA T 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE T 360 " --> pdb=" O ALA T 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA T 363 " --> pdb=" O ASP T 359 " (cutoff:3.500A) Processing helix chain 'T' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP T 377 " --> pdb=" O SER T 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG T 379 " --> pdb=" O LEU T 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR T 387 " --> pdb=" O ALA T 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG T 390 " --> pdb=" O ASN T 386 " (cutoff:3.500A) Processing helix chain 'T' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU T 420 " --> pdb=" O THR T 417 " (cutoff:3.500A) Processing helix chain 'U' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE U 55 " --> pdb=" O ASN U 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL U 57 " --> pdb=" O ALA U 53 " (cutoff:3.500A) Processing helix chain 'U' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU U 73 " --> pdb=" O THR U 69 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET U 76 " --> pdb=" O SER U 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS U 77 " --> pdb=" O LEU U 73 " (cutoff:3.500A) Processing helix chain 'U' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA U 95 " --> pdb=" O ALA U 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP U 98 " --> pdb=" O VAL U 94 " (cutoff:3.500A) Processing helix chain 'U' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA U 115 " --> pdb=" O THR U 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL U 119 " --> pdb=" O ALA U 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN U 122 " --> pdb=" O THR U 118 " (cutoff:3.500A) Processing helix chain 'U' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE U 176 " --> pdb=" O PRO U 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE U 181 " --> pdb=" O ALA U 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN U 183 " --> pdb=" O ALA U 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR U 184 " --> pdb=" O SER U 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG U 186 " --> pdb=" O THR U 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR U 187 " --> pdb=" O GLN U 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY U 189 " --> pdb=" O ASP U 185 " (cutoff:3.500A) Processing helix chain 'U' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG U 253 " --> pdb=" O TYR U 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE U 256 " --> pdb=" O VAL U 252 " (cutoff:3.500A) Processing helix chain 'U' and resid 262 through 267 Processing helix chain 'U' and resid 268 through 270 No H-bonds generated for 'chain 'U' and resid 268 through 270' Processing helix chain 'U' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG U 282 " --> pdb=" O PRO U 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA U 285 " --> pdb=" O GLN U 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP U 288 " --> pdb=" O LYS U 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER U 289 " --> pdb=" O ALA U 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR U 290 " --> pdb=" O ALA U 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER U 293 " --> pdb=" O SER U 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN U 296 " --> pdb=" O HIS U 292 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 326 Processing helix chain 'V' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA V 44 " --> pdb=" O PRO V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE V 58 " --> pdb=" O LEU V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG V 116 " --> pdb=" O SER V 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU V 117 " --> pdb=" O VAL V 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR V 118 " --> pdb=" O ALA V 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE V 119 " --> pdb=" O LEU V 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN V 121 " --> pdb=" O LEU V 117 " (cutoff:3.500A) Processing helix chain 'V' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU V 140 " --> pdb=" O ASP V 136 " (cutoff:3.500A) Processing helix chain 'V' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP V 148 " --> pdb=" O PRO V 144 " (cutoff:3.500A) Processing helix chain 'V' and resid 162 through 171 removed outlier: 3.754A pdb=" N ARG V 166 " --> pdb=" O ASP V 162 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA V 168 " --> pdb=" O THR V 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY V 171 " --> pdb=" O THR V 167 " (cutoff:3.500A) Processing helix chain 'V' and resid 173 through 178 removed outlier: 3.756A pdb=" N LEU V 177 " --> pdb=" O ALA V 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP V 178 " --> pdb=" O ALA V 175 " (cutoff:3.500A) Processing helix chain 'V' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR V 281 " --> pdb=" O VAL V 277 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP V 282 " --> pdb=" O TYR V 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY V 283 " --> pdb=" O GLY V 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU V 284 " --> pdb=" O LYS V 280 " (cutoff:3.500A) Processing helix chain 'V' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU V 313 " --> pdb=" O GLU V 309 " (cutoff:3.500A) Processing helix chain 'V' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE V 353 " --> pdb=" O VAL V 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG V 358 " --> pdb=" O ASP V 354 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP V 359 " --> pdb=" O ALA V 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE V 360 " --> pdb=" O ALA V 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA V 363 " --> pdb=" O ASP V 359 " (cutoff:3.500A) Processing helix chain 'V' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP V 377 " --> pdb=" O SER V 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG V 379 " --> pdb=" O LEU V 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR V 387 " --> pdb=" O ALA V 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG V 390 " --> pdb=" O ASN V 386 " (cutoff:3.500A) Processing helix chain 'V' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU V 420 " --> pdb=" O THR V 417 " (cutoff:3.500A) Processing helix chain 'W' and resid 51 through 59 removed outlier: 3.931A pdb=" N PHE W 55 " --> pdb=" O ASN W 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL W 57 " --> pdb=" O ALA W 53 " (cutoff:3.500A) Processing helix chain 'W' and resid 67 through 77 removed outlier: 3.762A pdb=" N LEU W 73 " --> pdb=" O THR W 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET W 76 " --> pdb=" O SER W 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS W 77 " --> pdb=" O LEU W 73 " (cutoff:3.500A) Processing helix chain 'W' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA W 95 " --> pdb=" O ALA W 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP W 98 " --> pdb=" O VAL W 94 " (cutoff:3.500A) Processing helix chain 'W' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA W 115 " --> pdb=" O THR W 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL W 119 " --> pdb=" O ALA W 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN W 122 " --> pdb=" O THR W 118 " (cutoff:3.500A) Processing helix chain 'W' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE W 176 " --> pdb=" O PRO W 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE W 181 " --> pdb=" O ALA W 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR W 182 " --> pdb=" O ALA W 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN W 183 " --> pdb=" O ALA W 179 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR W 184 " --> pdb=" O SER W 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG W 186 " --> pdb=" O THR W 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR W 187 " --> pdb=" O GLN W 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY W 189 " --> pdb=" O ASP W 185 " (cutoff:3.500A) Processing helix chain 'W' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG W 253 " --> pdb=" O TYR W 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE W 256 " --> pdb=" O VAL W 252 " (cutoff:3.500A) Processing helix chain 'W' and resid 262 through 267 Processing helix chain 'W' and resid 268 through 270 No H-bonds generated for 'chain 'W' and resid 268 through 270' Processing helix chain 'W' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG W 282 " --> pdb=" O PRO W 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA W 285 " --> pdb=" O GLN W 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP W 288 " --> pdb=" O LYS W 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER W 289 " --> pdb=" O ALA W 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR W 290 " --> pdb=" O ALA W 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER W 293 " --> pdb=" O SER W 289 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN W 296 " --> pdb=" O HIS W 292 " (cutoff:3.500A) Processing helix chain 'W' and resid 320 through 326 Processing helix chain 'X' and resid 40 through 44 removed outlier: 3.512A pdb=" N ALA X 44 " --> pdb=" O PRO X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE X 58 " --> pdb=" O LEU X 54 " (cutoff:3.500A) Processing helix chain 'X' and resid 110 through 122 removed outlier: 3.731A pdb=" N ARG X 116 " --> pdb=" O SER X 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU X 117 " --> pdb=" O VAL X 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR X 118 " --> pdb=" O ALA X 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE X 119 " --> pdb=" O LEU X 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN X 121 " --> pdb=" O LEU X 117 " (cutoff:3.500A) Processing helix chain 'X' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU X 140 " --> pdb=" O ASP X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP X 148 " --> pdb=" O PRO X 144 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 171 removed outlier: 3.754A pdb=" N ARG X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA X 168 " --> pdb=" O THR X 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY X 171 " --> pdb=" O THR X 167 " (cutoff:3.500A) Processing helix chain 'X' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU X 177 " --> pdb=" O ALA X 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP X 178 " --> pdb=" O ALA X 175 " (cutoff:3.500A) Processing helix chain 'X' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR X 281 " --> pdb=" O VAL X 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP X 282 " --> pdb=" O TYR X 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY X 283 " --> pdb=" O GLY X 279 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU X 284 " --> pdb=" O LYS X 280 " (cutoff:3.500A) Processing helix chain 'X' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU X 313 " --> pdb=" O GLU X 309 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE X 353 " --> pdb=" O VAL X 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG X 358 " --> pdb=" O ASP X 354 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP X 359 " --> pdb=" O ALA X 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE X 360 " --> pdb=" O ALA X 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA X 363 " --> pdb=" O ASP X 359 " (cutoff:3.500A) Processing helix chain 'X' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP X 377 " --> pdb=" O SER X 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG X 379 " --> pdb=" O LEU X 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR X 387 " --> pdb=" O ALA X 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG X 390 " --> pdb=" O ASN X 386 " (cutoff:3.500A) Processing helix chain 'X' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU X 420 " --> pdb=" O THR X 417 " (cutoff:3.500A) Processing helix chain 'Y' and resid 51 through 59 removed outlier: 3.933A pdb=" N PHE Y 55 " --> pdb=" O ASN Y 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL Y 57 " --> pdb=" O ALA Y 53 " (cutoff:3.500A) Processing helix chain 'Y' and resid 67 through 77 removed outlier: 3.762A pdb=" N LEU Y 73 " --> pdb=" O THR Y 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET Y 76 " --> pdb=" O SER Y 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS Y 77 " --> pdb=" O LEU Y 73 " (cutoff:3.500A) Processing helix chain 'Y' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP Y 98 " --> pdb=" O VAL Y 94 " (cutoff:3.500A) Processing helix chain 'Y' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA Y 115 " --> pdb=" O THR Y 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL Y 119 " --> pdb=" O ALA Y 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN Y 122 " --> pdb=" O THR Y 118 " (cutoff:3.500A) Processing helix chain 'Y' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE Y 176 " --> pdb=" O PRO Y 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE Y 181 " --> pdb=" O ALA Y 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR Y 182 " --> pdb=" O ALA Y 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN Y 183 " --> pdb=" O ALA Y 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR Y 184 " --> pdb=" O SER Y 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG Y 186 " --> pdb=" O THR Y 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR Y 187 " --> pdb=" O GLN Y 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY Y 189 " --> pdb=" O ASP Y 185 " (cutoff:3.500A) Processing helix chain 'Y' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG Y 253 " --> pdb=" O TYR Y 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE Y 256 " --> pdb=" O VAL Y 252 " (cutoff:3.500A) Processing helix chain 'Y' and resid 262 through 267 Processing helix chain 'Y' and resid 268 through 270 No H-bonds generated for 'chain 'Y' and resid 268 through 270' Processing helix chain 'Y' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG Y 282 " --> pdb=" O PRO Y 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA Y 285 " --> pdb=" O GLN Y 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP Y 288 " --> pdb=" O LYS Y 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER Y 289 " --> pdb=" O ALA Y 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR Y 290 " --> pdb=" O ALA Y 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER Y 293 " --> pdb=" O SER Y 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN Y 296 " --> pdb=" O HIS Y 292 " (cutoff:3.500A) Processing helix chain 'Y' and resid 320 through 326 Processing helix chain 'Z' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA Z 44 " --> pdb=" O PRO Z 41 " (cutoff:3.500A) Processing helix chain 'Z' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE Z 58 " --> pdb=" O LEU Z 54 " (cutoff:3.500A) Processing helix chain 'Z' and resid 110 through 122 removed outlier: 3.733A pdb=" N ARG Z 116 " --> pdb=" O SER Z 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU Z 117 " --> pdb=" O VAL Z 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR Z 118 " --> pdb=" O ALA Z 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE Z 119 " --> pdb=" O LEU Z 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN Z 121 " --> pdb=" O LEU Z 117 " (cutoff:3.500A) Processing helix chain 'Z' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU Z 140 " --> pdb=" O ASP Z 136 " (cutoff:3.500A) Processing helix chain 'Z' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP Z 148 " --> pdb=" O PRO Z 144 " (cutoff:3.500A) Processing helix chain 'Z' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG Z 166 " --> pdb=" O ASP Z 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA Z 168 " --> pdb=" O THR Z 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY Z 171 " --> pdb=" O THR Z 167 " (cutoff:3.500A) Processing helix chain 'Z' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU Z 177 " --> pdb=" O ALA Z 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP Z 178 " --> pdb=" O ALA Z 175 " (cutoff:3.500A) Processing helix chain 'Z' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR Z 281 " --> pdb=" O VAL Z 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP Z 282 " --> pdb=" O TYR Z 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY Z 283 " --> pdb=" O GLY Z 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU Z 284 " --> pdb=" O LYS Z 280 " (cutoff:3.500A) Processing helix chain 'Z' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU Z 313 " --> pdb=" O GLU Z 309 " (cutoff:3.500A) Processing helix chain 'Z' and resid 346 through 364 removed outlier: 3.723A pdb=" N PHE Z 353 " --> pdb=" O VAL Z 349 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG Z 358 " --> pdb=" O ASP Z 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP Z 359 " --> pdb=" O ALA Z 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE Z 360 " --> pdb=" O ALA Z 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA Z 363 " --> pdb=" O ASP Z 359 " (cutoff:3.500A) Processing helix chain 'Z' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP Z 377 " --> pdb=" O SER Z 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG Z 379 " --> pdb=" O LEU Z 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR Z 387 " --> pdb=" O ALA Z 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG Z 390 " --> pdb=" O ASN Z 386 " (cutoff:3.500A) Processing helix chain 'Z' and resid 417 through 421 removed outlier: 3.907A pdb=" N GLU Z 420 " --> pdb=" O THR Z 417 " (cutoff:3.500A) Processing helix chain '0' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE 0 55 " --> pdb=" O ASN 0 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 0 57 " --> pdb=" O ALA 0 53 " (cutoff:3.500A) Processing helix chain '0' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU 0 73 " --> pdb=" O THR 0 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET 0 76 " --> pdb=" O SER 0 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS 0 77 " --> pdb=" O LEU 0 73 " (cutoff:3.500A) Processing helix chain '0' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA 0 95 " --> pdb=" O ALA 0 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP 0 98 " --> pdb=" O VAL 0 94 " (cutoff:3.500A) Processing helix chain '0' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA 0 115 " --> pdb=" O THR 0 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL 0 119 " --> pdb=" O ALA 0 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN 0 122 " --> pdb=" O THR 0 118 " (cutoff:3.500A) Processing helix chain '0' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE 0 176 " --> pdb=" O PRO 0 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE 0 181 " --> pdb=" O ALA 0 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 0 182 " --> pdb=" O ALA 0 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN 0 183 " --> pdb=" O ALA 0 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR 0 184 " --> pdb=" O SER 0 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG 0 186 " --> pdb=" O THR 0 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR 0 187 " --> pdb=" O GLN 0 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY 0 189 " --> pdb=" O ASP 0 185 " (cutoff:3.500A) Processing helix chain '0' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG 0 253 " --> pdb=" O TYR 0 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE 0 256 " --> pdb=" O VAL 0 252 " (cutoff:3.500A) Processing helix chain '0' and resid 262 through 267 Processing helix chain '0' and resid 268 through 270 No H-bonds generated for 'chain '0' and resid 268 through 270' Processing helix chain '0' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG 0 282 " --> pdb=" O PRO 0 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA 0 285 " --> pdb=" O GLN 0 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP 0 288 " --> pdb=" O LYS 0 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER 0 289 " --> pdb=" O ALA 0 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR 0 290 " --> pdb=" O ALA 0 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER 0 293 " --> pdb=" O SER 0 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN 0 296 " --> pdb=" O HIS 0 292 " (cutoff:3.500A) Processing helix chain '0' and resid 320 through 326 Processing helix chain '1' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA 1 44 " --> pdb=" O PRO 1 41 " (cutoff:3.500A) Processing helix chain '1' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE 1 58 " --> pdb=" O LEU 1 54 " (cutoff:3.500A) Processing helix chain '1' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG 1 116 " --> pdb=" O SER 1 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 1 117 " --> pdb=" O VAL 1 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR 1 118 " --> pdb=" O ALA 1 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE 1 119 " --> pdb=" O LEU 1 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN 1 121 " --> pdb=" O LEU 1 117 " (cutoff:3.500A) Processing helix chain '1' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU 1 140 " --> pdb=" O ASP 1 136 " (cutoff:3.500A) Processing helix chain '1' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP 1 148 " --> pdb=" O PRO 1 144 " (cutoff:3.500A) Processing helix chain '1' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG 1 166 " --> pdb=" O ASP 1 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA 1 168 " --> pdb=" O THR 1 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY 1 171 " --> pdb=" O THR 1 167 " (cutoff:3.500A) Processing helix chain '1' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU 1 177 " --> pdb=" O ALA 1 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP 1 178 " --> pdb=" O ALA 1 175 " (cutoff:3.500A) Processing helix chain '1' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR 1 281 " --> pdb=" O VAL 1 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP 1 282 " --> pdb=" O TYR 1 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY 1 283 " --> pdb=" O GLY 1 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU 1 284 " --> pdb=" O LYS 1 280 " (cutoff:3.500A) Processing helix chain '1' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU 1 313 " --> pdb=" O GLU 1 309 " (cutoff:3.500A) Processing helix chain '1' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE 1 353 " --> pdb=" O VAL 1 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG 1 358 " --> pdb=" O ASP 1 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP 1 359 " --> pdb=" O ALA 1 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE 1 360 " --> pdb=" O ALA 1 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA 1 363 " --> pdb=" O ASP 1 359 " (cutoff:3.500A) Processing helix chain '1' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP 1 377 " --> pdb=" O SER 1 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG 1 379 " --> pdb=" O LEU 1 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR 1 387 " --> pdb=" O ALA 1 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG 1 390 " --> pdb=" O ASN 1 386 " (cutoff:3.500A) Processing helix chain '1' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU 1 420 " --> pdb=" O THR 1 417 " (cutoff:3.500A) Processing helix chain '2' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE 2 55 " --> pdb=" O ASN 2 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 2 57 " --> pdb=" O ALA 2 53 " (cutoff:3.500A) Processing helix chain '2' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU 2 73 " --> pdb=" O THR 2 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET 2 76 " --> pdb=" O SER 2 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS 2 77 " --> pdb=" O LEU 2 73 " (cutoff:3.500A) Processing helix chain '2' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA 2 95 " --> pdb=" O ALA 2 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP 2 98 " --> pdb=" O VAL 2 94 " (cutoff:3.500A) Processing helix chain '2' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA 2 115 " --> pdb=" O THR 2 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL 2 119 " --> pdb=" O ALA 2 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN 2 122 " --> pdb=" O THR 2 118 " (cutoff:3.500A) Processing helix chain '2' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE 2 176 " --> pdb=" O PRO 2 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 2 181 " --> pdb=" O ALA 2 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 2 182 " --> pdb=" O ALA 2 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN 2 183 " --> pdb=" O ALA 2 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR 2 184 " --> pdb=" O SER 2 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG 2 186 " --> pdb=" O THR 2 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR 2 187 " --> pdb=" O GLN 2 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY 2 189 " --> pdb=" O ASP 2 185 " (cutoff:3.500A) Processing helix chain '2' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG 2 253 " --> pdb=" O TYR 2 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE 2 256 " --> pdb=" O VAL 2 252 " (cutoff:3.500A) Processing helix chain '2' and resid 262 through 267 Processing helix chain '2' and resid 268 through 270 No H-bonds generated for 'chain '2' and resid 268 through 270' Processing helix chain '2' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG 2 282 " --> pdb=" O PRO 2 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA 2 285 " --> pdb=" O GLN 2 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP 2 288 " --> pdb=" O LYS 2 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER 2 289 " --> pdb=" O ALA 2 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR 2 290 " --> pdb=" O ALA 2 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER 2 293 " --> pdb=" O SER 2 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN 2 296 " --> pdb=" O HIS 2 292 " (cutoff:3.500A) Processing helix chain '2' and resid 320 through 326 Processing helix chain '3' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA 3 44 " --> pdb=" O PRO 3 41 " (cutoff:3.500A) Processing helix chain '3' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE 3 58 " --> pdb=" O LEU 3 54 " (cutoff:3.500A) Processing helix chain '3' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG 3 116 " --> pdb=" O SER 3 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 3 117 " --> pdb=" O VAL 3 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR 3 118 " --> pdb=" O ALA 3 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE 3 119 " --> pdb=" O LEU 3 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN 3 121 " --> pdb=" O LEU 3 117 " (cutoff:3.500A) Processing helix chain '3' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU 3 140 " --> pdb=" O ASP 3 136 " (cutoff:3.500A) Processing helix chain '3' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP 3 148 " --> pdb=" O PRO 3 144 " (cutoff:3.500A) Processing helix chain '3' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG 3 166 " --> pdb=" O ASP 3 162 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA 3 168 " --> pdb=" O THR 3 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY 3 171 " --> pdb=" O THR 3 167 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU 3 177 " --> pdb=" O ALA 3 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP 3 178 " --> pdb=" O ALA 3 175 " (cutoff:3.500A) Processing helix chain '3' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR 3 281 " --> pdb=" O VAL 3 277 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASP 3 282 " --> pdb=" O TYR 3 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY 3 283 " --> pdb=" O GLY 3 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU 3 284 " --> pdb=" O LYS 3 280 " (cutoff:3.500A) Processing helix chain '3' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU 3 313 " --> pdb=" O GLU 3 309 " (cutoff:3.500A) Processing helix chain '3' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE 3 353 " --> pdb=" O VAL 3 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG 3 358 " --> pdb=" O ASP 3 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP 3 359 " --> pdb=" O ALA 3 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE 3 360 " --> pdb=" O ALA 3 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA 3 363 " --> pdb=" O ASP 3 359 " (cutoff:3.500A) Processing helix chain '3' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP 3 377 " --> pdb=" O SER 3 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG 3 379 " --> pdb=" O LEU 3 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR 3 387 " --> pdb=" O ALA 3 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG 3 390 " --> pdb=" O ASN 3 386 " (cutoff:3.500A) Processing helix chain '3' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU 3 420 " --> pdb=" O THR 3 417 " (cutoff:3.500A) Processing helix chain '4' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE 4 55 " --> pdb=" O ASN 4 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL 4 57 " --> pdb=" O ALA 4 53 " (cutoff:3.500A) Processing helix chain '4' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU 4 73 " --> pdb=" O THR 4 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET 4 76 " --> pdb=" O SER 4 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS 4 77 " --> pdb=" O LEU 4 73 " (cutoff:3.500A) Processing helix chain '4' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA 4 95 " --> pdb=" O ALA 4 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP 4 98 " --> pdb=" O VAL 4 94 " (cutoff:3.500A) Processing helix chain '4' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA 4 115 " --> pdb=" O THR 4 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 4 119 " --> pdb=" O ALA 4 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN 4 122 " --> pdb=" O THR 4 118 " (cutoff:3.500A) Processing helix chain '4' and resid 172 through 189 removed outlier: 3.902A pdb=" N ILE 4 176 " --> pdb=" O PRO 4 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 4 181 " --> pdb=" O ALA 4 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 4 182 " --> pdb=" O ALA 4 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN 4 183 " --> pdb=" O ALA 4 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR 4 184 " --> pdb=" O SER 4 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG 4 186 " --> pdb=" O THR 4 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR 4 187 " --> pdb=" O GLN 4 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY 4 189 " --> pdb=" O ASP 4 185 " (cutoff:3.500A) Processing helix chain '4' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG 4 253 " --> pdb=" O TYR 4 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE 4 256 " --> pdb=" O VAL 4 252 " (cutoff:3.500A) Processing helix chain '4' and resid 262 through 267 Processing helix chain '4' and resid 268 through 270 No H-bonds generated for 'chain '4' and resid 268 through 270' Processing helix chain '4' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG 4 282 " --> pdb=" O PRO 4 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA 4 285 " --> pdb=" O GLN 4 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP 4 288 " --> pdb=" O LYS 4 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER 4 289 " --> pdb=" O ALA 4 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR 4 290 " --> pdb=" O ALA 4 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER 4 293 " --> pdb=" O SER 4 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN 4 296 " --> pdb=" O HIS 4 292 " (cutoff:3.500A) Processing helix chain '4' and resid 320 through 326 Processing helix chain '5' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA 5 44 " --> pdb=" O PRO 5 41 " (cutoff:3.500A) Processing helix chain '5' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE 5 58 " --> pdb=" O LEU 5 54 " (cutoff:3.500A) Processing helix chain '5' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG 5 116 " --> pdb=" O SER 5 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 5 117 " --> pdb=" O VAL 5 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR 5 118 " --> pdb=" O ALA 5 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE 5 119 " --> pdb=" O LEU 5 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN 5 121 " --> pdb=" O LEU 5 117 " (cutoff:3.500A) Processing helix chain '5' and resid 136 through 142 removed outlier: 3.560A pdb=" N LEU 5 140 " --> pdb=" O ASP 5 136 " (cutoff:3.500A) Processing helix chain '5' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP 5 148 " --> pdb=" O PRO 5 144 " (cutoff:3.500A) Processing helix chain '5' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG 5 166 " --> pdb=" O ASP 5 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA 5 168 " --> pdb=" O THR 5 164 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY 5 171 " --> pdb=" O THR 5 167 " (cutoff:3.500A) Processing helix chain '5' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU 5 177 " --> pdb=" O ALA 5 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP 5 178 " --> pdb=" O ALA 5 175 " (cutoff:3.500A) Processing helix chain '5' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR 5 281 " --> pdb=" O VAL 5 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP 5 282 " --> pdb=" O TYR 5 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY 5 283 " --> pdb=" O GLY 5 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU 5 284 " --> pdb=" O LYS 5 280 " (cutoff:3.500A) Processing helix chain '5' and resid 307 through 315 removed outlier: 4.623A pdb=" N GLU 5 313 " --> pdb=" O GLU 5 309 " (cutoff:3.500A) Processing helix chain '5' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE 5 353 " --> pdb=" O VAL 5 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG 5 358 " --> pdb=" O ASP 5 354 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP 5 359 " --> pdb=" O ALA 5 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE 5 360 " --> pdb=" O ALA 5 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA 5 363 " --> pdb=" O ASP 5 359 " (cutoff:3.500A) Processing helix chain '5' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP 5 377 " --> pdb=" O SER 5 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG 5 379 " --> pdb=" O LEU 5 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR 5 387 " --> pdb=" O ALA 5 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG 5 390 " --> pdb=" O ASN 5 386 " (cutoff:3.500A) Processing helix chain '5' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU 5 420 " --> pdb=" O THR 5 417 " (cutoff:3.500A) Processing helix chain '6' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE 6 55 " --> pdb=" O ASN 6 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 6 57 " --> pdb=" O ALA 6 53 " (cutoff:3.500A) Processing helix chain '6' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU 6 73 " --> pdb=" O THR 6 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET 6 76 " --> pdb=" O SER 6 72 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS 6 77 " --> pdb=" O LEU 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA 6 95 " --> pdb=" O ALA 6 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP 6 98 " --> pdb=" O VAL 6 94 " (cutoff:3.500A) Processing helix chain '6' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA 6 115 " --> pdb=" O THR 6 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 6 119 " --> pdb=" O ALA 6 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN 6 122 " --> pdb=" O THR 6 118 " (cutoff:3.500A) Processing helix chain '6' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE 6 176 " --> pdb=" O PRO 6 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 6 181 " --> pdb=" O ALA 6 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 6 182 " --> pdb=" O ALA 6 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN 6 183 " --> pdb=" O ALA 6 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR 6 184 " --> pdb=" O SER 6 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG 6 186 " --> pdb=" O THR 6 182 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N THR 6 187 " --> pdb=" O GLN 6 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY 6 189 " --> pdb=" O ASP 6 185 " (cutoff:3.500A) Processing helix chain '6' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG 6 253 " --> pdb=" O TYR 6 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE 6 256 " --> pdb=" O VAL 6 252 " (cutoff:3.500A) Processing helix chain '6' and resid 262 through 267 Processing helix chain '6' and resid 268 through 270 No H-bonds generated for 'chain '6' and resid 268 through 270' Processing helix chain '6' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG 6 282 " --> pdb=" O PRO 6 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA 6 285 " --> pdb=" O GLN 6 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP 6 288 " --> pdb=" O LYS 6 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER 6 289 " --> pdb=" O ALA 6 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR 6 290 " --> pdb=" O ALA 6 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER 6 293 " --> pdb=" O SER 6 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN 6 296 " --> pdb=" O HIS 6 292 " (cutoff:3.500A) Processing helix chain '6' and resid 320 through 326 Processing helix chain '7' and resid 40 through 44 removed outlier: 3.512A pdb=" N ALA 7 44 " --> pdb=" O PRO 7 41 " (cutoff:3.500A) Processing helix chain '7' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE 7 58 " --> pdb=" O LEU 7 54 " (cutoff:3.500A) Processing helix chain '7' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG 7 116 " --> pdb=" O SER 7 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 7 117 " --> pdb=" O VAL 7 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR 7 118 " --> pdb=" O ALA 7 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE 7 119 " --> pdb=" O LEU 7 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN 7 121 " --> pdb=" O LEU 7 117 " (cutoff:3.500A) Processing helix chain '7' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU 7 140 " --> pdb=" O ASP 7 136 " (cutoff:3.500A) Processing helix chain '7' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP 7 148 " --> pdb=" O PRO 7 144 " (cutoff:3.500A) Processing helix chain '7' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG 7 166 " --> pdb=" O ASP 7 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA 7 168 " --> pdb=" O THR 7 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY 7 171 " --> pdb=" O THR 7 167 " (cutoff:3.500A) Processing helix chain '7' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU 7 177 " --> pdb=" O ALA 7 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP 7 178 " --> pdb=" O ALA 7 175 " (cutoff:3.500A) Processing helix chain '7' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR 7 281 " --> pdb=" O VAL 7 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP 7 282 " --> pdb=" O TYR 7 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY 7 283 " --> pdb=" O GLY 7 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU 7 284 " --> pdb=" O LYS 7 280 " (cutoff:3.500A) Processing helix chain '7' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU 7 313 " --> pdb=" O GLU 7 309 " (cutoff:3.500A) Processing helix chain '7' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE 7 353 " --> pdb=" O VAL 7 349 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ARG 7 358 " --> pdb=" O ASP 7 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP 7 359 " --> pdb=" O ALA 7 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE 7 360 " --> pdb=" O ALA 7 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA 7 363 " --> pdb=" O ASP 7 359 " (cutoff:3.500A) Processing helix chain '7' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP 7 377 " --> pdb=" O SER 7 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG 7 379 " --> pdb=" O LEU 7 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR 7 387 " --> pdb=" O ALA 7 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG 7 390 " --> pdb=" O ASN 7 386 " (cutoff:3.500A) Processing helix chain '7' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU 7 420 " --> pdb=" O THR 7 417 " (cutoff:3.500A) Processing helix chain '8' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE 8 55 " --> pdb=" O ASN 8 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL 8 57 " --> pdb=" O ALA 8 53 " (cutoff:3.500A) Processing helix chain '8' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU 8 73 " --> pdb=" O THR 8 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET 8 76 " --> pdb=" O SER 8 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS 8 77 " --> pdb=" O LEU 8 73 " (cutoff:3.500A) Processing helix chain '8' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA 8 95 " --> pdb=" O ALA 8 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP 8 98 " --> pdb=" O VAL 8 94 " (cutoff:3.500A) Processing helix chain '8' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA 8 115 " --> pdb=" O THR 8 111 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL 8 119 " --> pdb=" O ALA 8 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN 8 122 " --> pdb=" O THR 8 118 " (cutoff:3.500A) Processing helix chain '8' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE 8 176 " --> pdb=" O PRO 8 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE 8 181 " --> pdb=" O ALA 8 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR 8 182 " --> pdb=" O ALA 8 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN 8 183 " --> pdb=" O ALA 8 179 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR 8 184 " --> pdb=" O SER 8 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG 8 186 " --> pdb=" O THR 8 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR 8 187 " --> pdb=" O GLN 8 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY 8 189 " --> pdb=" O ASP 8 185 " (cutoff:3.500A) Processing helix chain '8' and resid 249 through 259 removed outlier: 3.614A pdb=" N ARG 8 253 " --> pdb=" O TYR 8 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE 8 256 " --> pdb=" O VAL 8 252 " (cutoff:3.500A) Processing helix chain '8' and resid 262 through 267 Processing helix chain '8' and resid 268 through 270 No H-bonds generated for 'chain '8' and resid 268 through 270' Processing helix chain '8' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG 8 282 " --> pdb=" O PRO 8 278 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA 8 285 " --> pdb=" O GLN 8 281 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP 8 288 " --> pdb=" O LYS 8 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER 8 289 " --> pdb=" O ALA 8 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR 8 290 " --> pdb=" O ALA 8 286 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER 8 293 " --> pdb=" O SER 8 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN 8 296 " --> pdb=" O HIS 8 292 " (cutoff:3.500A) Processing helix chain '8' and resid 320 through 326 Processing helix chain '9' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA 9 44 " --> pdb=" O PRO 9 41 " (cutoff:3.500A) Processing helix chain '9' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE 9 58 " --> pdb=" O LEU 9 54 " (cutoff:3.500A) Processing helix chain '9' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG 9 116 " --> pdb=" O SER 9 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU 9 117 " --> pdb=" O VAL 9 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR 9 118 " --> pdb=" O ALA 9 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE 9 119 " --> pdb=" O LEU 9 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN 9 121 " --> pdb=" O LEU 9 117 " (cutoff:3.500A) Processing helix chain '9' and resid 136 through 142 removed outlier: 3.560A pdb=" N LEU 9 140 " --> pdb=" O ASP 9 136 " (cutoff:3.500A) Processing helix chain '9' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP 9 148 " --> pdb=" O PRO 9 144 " (cutoff:3.500A) Processing helix chain '9' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG 9 166 " --> pdb=" O ASP 9 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA 9 168 " --> pdb=" O THR 9 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY 9 171 " --> pdb=" O THR 9 167 " (cutoff:3.500A) Processing helix chain '9' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU 9 177 " --> pdb=" O ALA 9 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP 9 178 " --> pdb=" O ALA 9 175 " (cutoff:3.500A) Processing helix chain '9' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR 9 281 " --> pdb=" O VAL 9 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP 9 282 " --> pdb=" O TYR 9 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY 9 283 " --> pdb=" O GLY 9 279 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU 9 284 " --> pdb=" O LYS 9 280 " (cutoff:3.500A) Processing helix chain '9' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU 9 313 " --> pdb=" O GLU 9 309 " (cutoff:3.500A) Processing helix chain '9' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE 9 353 " --> pdb=" O VAL 9 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG 9 358 " --> pdb=" O ASP 9 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP 9 359 " --> pdb=" O ALA 9 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE 9 360 " --> pdb=" O ALA 9 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA 9 363 " --> pdb=" O ASP 9 359 " (cutoff:3.500A) Processing helix chain '9' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP 9 377 " --> pdb=" O SER 9 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG 9 379 " --> pdb=" O LEU 9 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR 9 387 " --> pdb=" O ALA 9 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG 9 390 " --> pdb=" O ASN 9 386 " (cutoff:3.500A) Processing helix chain '9' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU 9 420 " --> pdb=" O THR 9 417 " (cutoff:3.500A) Processing helix chain 'a' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE a 55 " --> pdb=" O ASN a 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL a 57 " --> pdb=" O ALA a 53 " (cutoff:3.500A) Processing helix chain 'a' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU a 73 " --> pdb=" O THR a 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET a 76 " --> pdb=" O SER a 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS a 77 " --> pdb=" O LEU a 73 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA a 95 " --> pdb=" O ALA a 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP a 98 " --> pdb=" O VAL a 94 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA a 115 " --> pdb=" O THR a 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL a 119 " --> pdb=" O ALA a 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN a 122 " --> pdb=" O THR a 118 " (cutoff:3.500A) Processing helix chain 'a' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE a 176 " --> pdb=" O PRO a 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE a 181 " --> pdb=" O ALA a 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR a 182 " --> pdb=" O ALA a 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN a 183 " --> pdb=" O ALA a 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR a 184 " --> pdb=" O SER a 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG a 186 " --> pdb=" O THR a 182 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N THR a 187 " --> pdb=" O GLN a 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY a 189 " --> pdb=" O ASP a 185 " (cutoff:3.500A) Processing helix chain 'a' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG a 253 " --> pdb=" O TYR a 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE a 256 " --> pdb=" O VAL a 252 " (cutoff:3.500A) Processing helix chain 'a' and resid 262 through 267 Processing helix chain 'a' and resid 268 through 270 No H-bonds generated for 'chain 'a' and resid 268 through 270' Processing helix chain 'a' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG a 282 " --> pdb=" O PRO a 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA a 285 " --> pdb=" O GLN a 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP a 288 " --> pdb=" O LYS a 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER a 289 " --> pdb=" O ALA a 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR a 290 " --> pdb=" O ALA a 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER a 293 " --> pdb=" O SER a 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN a 296 " --> pdb=" O HIS a 292 " (cutoff:3.500A) Processing helix chain 'a' and resid 320 through 326 Processing helix chain 'b' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA b 44 " --> pdb=" O PRO b 41 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE b 58 " --> pdb=" O LEU b 54 " (cutoff:3.500A) Processing helix chain 'b' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG b 116 " --> pdb=" O SER b 112 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU b 117 " --> pdb=" O VAL b 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR b 118 " --> pdb=" O ALA b 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE b 119 " --> pdb=" O LEU b 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN b 121 " --> pdb=" O LEU b 117 " (cutoff:3.500A) Processing helix chain 'b' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU b 140 " --> pdb=" O ASP b 136 " (cutoff:3.500A) Processing helix chain 'b' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP b 148 " --> pdb=" O PRO b 144 " (cutoff:3.500A) Processing helix chain 'b' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG b 166 " --> pdb=" O ASP b 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA b 168 " --> pdb=" O THR b 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY b 171 " --> pdb=" O THR b 167 " (cutoff:3.500A) Processing helix chain 'b' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU b 177 " --> pdb=" O ALA b 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP b 178 " --> pdb=" O ALA b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR b 281 " --> pdb=" O VAL b 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP b 282 " --> pdb=" O TYR b 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY b 283 " --> pdb=" O GLY b 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU b 284 " --> pdb=" O LYS b 280 " (cutoff:3.500A) Processing helix chain 'b' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU b 313 " --> pdb=" O GLU b 309 " (cutoff:3.500A) Processing helix chain 'b' and resid 346 through 364 removed outlier: 3.725A pdb=" N PHE b 353 " --> pdb=" O VAL b 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG b 358 " --> pdb=" O ASP b 354 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP b 359 " --> pdb=" O ALA b 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE b 360 " --> pdb=" O ALA b 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA b 363 " --> pdb=" O ASP b 359 " (cutoff:3.500A) Processing helix chain 'b' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP b 377 " --> pdb=" O SER b 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG b 379 " --> pdb=" O LEU b 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR b 387 " --> pdb=" O ALA b 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG b 390 " --> pdb=" O ASN b 386 " (cutoff:3.500A) Processing helix chain 'b' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU b 420 " --> pdb=" O THR b 417 " (cutoff:3.500A) Processing helix chain 'c' and resid 51 through 59 removed outlier: 3.931A pdb=" N PHE c 55 " --> pdb=" O ASN c 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL c 57 " --> pdb=" O ALA c 53 " (cutoff:3.500A) Processing helix chain 'c' and resid 67 through 77 removed outlier: 3.762A pdb=" N LEU c 73 " --> pdb=" O THR c 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET c 76 " --> pdb=" O SER c 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS c 77 " --> pdb=" O LEU c 73 " (cutoff:3.500A) Processing helix chain 'c' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA c 95 " --> pdb=" O ALA c 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP c 98 " --> pdb=" O VAL c 94 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA c 115 " --> pdb=" O THR c 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL c 119 " --> pdb=" O ALA c 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN c 122 " --> pdb=" O THR c 118 " (cutoff:3.500A) Processing helix chain 'c' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE c 176 " --> pdb=" O PRO c 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE c 181 " --> pdb=" O ALA c 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR c 182 " --> pdb=" O ALA c 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN c 183 " --> pdb=" O ALA c 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR c 184 " --> pdb=" O SER c 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG c 186 " --> pdb=" O THR c 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR c 187 " --> pdb=" O GLN c 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY c 189 " --> pdb=" O ASP c 185 " (cutoff:3.500A) Processing helix chain 'c' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG c 253 " --> pdb=" O TYR c 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE c 256 " --> pdb=" O VAL c 252 " (cutoff:3.500A) Processing helix chain 'c' and resid 262 through 267 Processing helix chain 'c' and resid 268 through 270 No H-bonds generated for 'chain 'c' and resid 268 through 270' Processing helix chain 'c' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG c 282 " --> pdb=" O PRO c 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA c 285 " --> pdb=" O GLN c 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP c 288 " --> pdb=" O LYS c 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER c 289 " --> pdb=" O ALA c 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR c 290 " --> pdb=" O ALA c 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER c 293 " --> pdb=" O SER c 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN c 296 " --> pdb=" O HIS c 292 " (cutoff:3.500A) Processing helix chain 'c' and resid 320 through 326 Processing helix chain 'd' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA d 44 " --> pdb=" O PRO d 41 " (cutoff:3.500A) Processing helix chain 'd' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE d 58 " --> pdb=" O LEU d 54 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG d 116 " --> pdb=" O SER d 112 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU d 117 " --> pdb=" O VAL d 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR d 118 " --> pdb=" O ALA d 114 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N PHE d 119 " --> pdb=" O LEU d 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN d 121 " --> pdb=" O LEU d 117 " (cutoff:3.500A) Processing helix chain 'd' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU d 140 " --> pdb=" O ASP d 136 " (cutoff:3.500A) Processing helix chain 'd' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP d 148 " --> pdb=" O PRO d 144 " (cutoff:3.500A) Processing helix chain 'd' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG d 166 " --> pdb=" O ASP d 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA d 168 " --> pdb=" O THR d 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY d 171 " --> pdb=" O THR d 167 " (cutoff:3.500A) Processing helix chain 'd' and resid 173 through 178 removed outlier: 3.756A pdb=" N LEU d 177 " --> pdb=" O ALA d 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP d 178 " --> pdb=" O ALA d 175 " (cutoff:3.500A) Processing helix chain 'd' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR d 281 " --> pdb=" O VAL d 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP d 282 " --> pdb=" O TYR d 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY d 283 " --> pdb=" O GLY d 279 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU d 284 " --> pdb=" O LYS d 280 " (cutoff:3.500A) Processing helix chain 'd' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU d 313 " --> pdb=" O GLU d 309 " (cutoff:3.500A) Processing helix chain 'd' and resid 346 through 364 removed outlier: 3.723A pdb=" N PHE d 353 " --> pdb=" O VAL d 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG d 358 " --> pdb=" O ASP d 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP d 359 " --> pdb=" O ALA d 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE d 360 " --> pdb=" O ALA d 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA d 363 " --> pdb=" O ASP d 359 " (cutoff:3.500A) Processing helix chain 'd' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP d 377 " --> pdb=" O SER d 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG d 379 " --> pdb=" O LEU d 375 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR d 387 " --> pdb=" O ALA d 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG d 390 " --> pdb=" O ASN d 386 " (cutoff:3.500A) Processing helix chain 'd' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU d 420 " --> pdb=" O THR d 417 " (cutoff:3.500A) Processing helix chain 'e' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE e 55 " --> pdb=" O ASN e 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL e 57 " --> pdb=" O ALA e 53 " (cutoff:3.500A) Processing helix chain 'e' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU e 73 " --> pdb=" O THR e 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET e 76 " --> pdb=" O SER e 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS e 77 " --> pdb=" O LEU e 73 " (cutoff:3.500A) Processing helix chain 'e' and resid 89 through 98 removed outlier: 4.330A pdb=" N ALA e 95 " --> pdb=" O ALA e 91 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N ASP e 98 " --> pdb=" O VAL e 94 " (cutoff:3.500A) Processing helix chain 'e' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA e 115 " --> pdb=" O THR e 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL e 119 " --> pdb=" O ALA e 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN e 122 " --> pdb=" O THR e 118 " (cutoff:3.500A) Processing helix chain 'e' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE e 176 " --> pdb=" O PRO e 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE e 181 " --> pdb=" O ALA e 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR e 182 " --> pdb=" O ALA e 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN e 183 " --> pdb=" O ALA e 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR e 184 " --> pdb=" O SER e 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG e 186 " --> pdb=" O THR e 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR e 187 " --> pdb=" O GLN e 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY e 189 " --> pdb=" O ASP e 185 " (cutoff:3.500A) Processing helix chain 'e' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG e 253 " --> pdb=" O TYR e 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE e 256 " --> pdb=" O VAL e 252 " (cutoff:3.500A) Processing helix chain 'e' and resid 262 through 267 Processing helix chain 'e' and resid 268 through 270 No H-bonds generated for 'chain 'e' and resid 268 through 270' Processing helix chain 'e' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG e 282 " --> pdb=" O PRO e 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA e 285 " --> pdb=" O GLN e 281 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP e 288 " --> pdb=" O LYS e 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER e 289 " --> pdb=" O ALA e 285 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR e 290 " --> pdb=" O ALA e 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER e 293 " --> pdb=" O SER e 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN e 296 " --> pdb=" O HIS e 292 " (cutoff:3.500A) Processing helix chain 'e' and resid 320 through 326 Processing helix chain 'f' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA f 44 " --> pdb=" O PRO f 41 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE f 58 " --> pdb=" O LEU f 54 " (cutoff:3.500A) Processing helix chain 'f' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG f 116 " --> pdb=" O SER f 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU f 117 " --> pdb=" O VAL f 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR f 118 " --> pdb=" O ALA f 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE f 119 " --> pdb=" O LEU f 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN f 121 " --> pdb=" O LEU f 117 " (cutoff:3.500A) Processing helix chain 'f' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU f 140 " --> pdb=" O ASP f 136 " (cutoff:3.500A) Processing helix chain 'f' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP f 148 " --> pdb=" O PRO f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG f 166 " --> pdb=" O ASP f 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA f 168 " --> pdb=" O THR f 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY f 171 " --> pdb=" O THR f 167 " (cutoff:3.500A) Processing helix chain 'f' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU f 177 " --> pdb=" O ALA f 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP f 178 " --> pdb=" O ALA f 175 " (cutoff:3.500A) Processing helix chain 'f' and resid 277 through 285 removed outlier: 3.741A pdb=" N THR f 281 " --> pdb=" O VAL f 277 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP f 282 " --> pdb=" O TYR f 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY f 283 " --> pdb=" O GLY f 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU f 284 " --> pdb=" O LYS f 280 " (cutoff:3.500A) Processing helix chain 'f' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU f 313 " --> pdb=" O GLU f 309 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE f 353 " --> pdb=" O VAL f 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG f 358 " --> pdb=" O ASP f 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP f 359 " --> pdb=" O ALA f 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE f 360 " --> pdb=" O ALA f 356 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA f 363 " --> pdb=" O ASP f 359 " (cutoff:3.500A) Processing helix chain 'f' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP f 377 " --> pdb=" O SER f 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG f 379 " --> pdb=" O LEU f 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR f 387 " --> pdb=" O ALA f 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG f 390 " --> pdb=" O ASN f 386 " (cutoff:3.500A) Processing helix chain 'f' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU f 420 " --> pdb=" O THR f 417 " (cutoff:3.500A) Processing helix chain 'g' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE g 55 " --> pdb=" O ASN g 51 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL g 57 " --> pdb=" O ALA g 53 " (cutoff:3.500A) Processing helix chain 'g' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU g 73 " --> pdb=" O THR g 69 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET g 76 " --> pdb=" O SER g 72 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N HIS g 77 " --> pdb=" O LEU g 73 " (cutoff:3.500A) Processing helix chain 'g' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA g 95 " --> pdb=" O ALA g 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP g 98 " --> pdb=" O VAL g 94 " (cutoff:3.500A) Processing helix chain 'g' and resid 111 through 122 removed outlier: 3.778A pdb=" N ALA g 115 " --> pdb=" O THR g 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL g 119 " --> pdb=" O ALA g 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN g 122 " --> pdb=" O THR g 118 " (cutoff:3.500A) Processing helix chain 'g' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE g 176 " --> pdb=" O PRO g 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE g 181 " --> pdb=" O ALA g 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR g 182 " --> pdb=" O ALA g 178 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN g 183 " --> pdb=" O ALA g 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR g 184 " --> pdb=" O SER g 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG g 186 " --> pdb=" O THR g 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR g 187 " --> pdb=" O GLN g 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY g 189 " --> pdb=" O ASP g 185 " (cutoff:3.500A) Processing helix chain 'g' and resid 249 through 259 removed outlier: 3.614A pdb=" N ARG g 253 " --> pdb=" O TYR g 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE g 256 " --> pdb=" O VAL g 252 " (cutoff:3.500A) Processing helix chain 'g' and resid 262 through 267 Processing helix chain 'g' and resid 268 through 270 No H-bonds generated for 'chain 'g' and resid 268 through 270' Processing helix chain 'g' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG g 282 " --> pdb=" O PRO g 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA g 285 " --> pdb=" O GLN g 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP g 288 " --> pdb=" O LYS g 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER g 289 " --> pdb=" O ALA g 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR g 290 " --> pdb=" O ALA g 286 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N SER g 293 " --> pdb=" O SER g 289 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN g 296 " --> pdb=" O HIS g 292 " (cutoff:3.500A) Processing helix chain 'g' and resid 320 through 326 Processing helix chain 'h' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA h 44 " --> pdb=" O PRO h 41 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE h 58 " --> pdb=" O LEU h 54 " (cutoff:3.500A) Processing helix chain 'h' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG h 116 " --> pdb=" O SER h 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU h 117 " --> pdb=" O VAL h 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR h 118 " --> pdb=" O ALA h 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE h 119 " --> pdb=" O LEU h 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN h 121 " --> pdb=" O LEU h 117 " (cutoff:3.500A) Processing helix chain 'h' and resid 136 through 142 removed outlier: 3.560A pdb=" N LEU h 140 " --> pdb=" O ASP h 136 " (cutoff:3.500A) Processing helix chain 'h' and resid 143 through 148 removed outlier: 3.943A pdb=" N ASP h 148 " --> pdb=" O PRO h 144 " (cutoff:3.500A) Processing helix chain 'h' and resid 162 through 171 removed outlier: 3.755A pdb=" N ARG h 166 " --> pdb=" O ASP h 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA h 168 " --> pdb=" O THR h 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY h 171 " --> pdb=" O THR h 167 " (cutoff:3.500A) Processing helix chain 'h' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU h 177 " --> pdb=" O ALA h 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP h 178 " --> pdb=" O ALA h 175 " (cutoff:3.500A) Processing helix chain 'h' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR h 281 " --> pdb=" O VAL h 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP h 282 " --> pdb=" O TYR h 278 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N GLY h 283 " --> pdb=" O GLY h 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU h 284 " --> pdb=" O LYS h 280 " (cutoff:3.500A) Processing helix chain 'h' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU h 313 " --> pdb=" O GLU h 309 " (cutoff:3.500A) Processing helix chain 'h' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE h 353 " --> pdb=" O VAL h 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG h 358 " --> pdb=" O ASP h 354 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASP h 359 " --> pdb=" O ALA h 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE h 360 " --> pdb=" O ALA h 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA h 363 " --> pdb=" O ASP h 359 " (cutoff:3.500A) Processing helix chain 'h' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP h 377 " --> pdb=" O SER h 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG h 379 " --> pdb=" O LEU h 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR h 387 " --> pdb=" O ALA h 383 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N ARG h 390 " --> pdb=" O ASN h 386 " (cutoff:3.500A) Processing helix chain 'h' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU h 420 " --> pdb=" O THR h 417 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 59 removed outlier: 3.932A pdb=" N PHE i 55 " --> pdb=" O ASN i 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL i 57 " --> pdb=" O ALA i 53 " (cutoff:3.500A) Processing helix chain 'i' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU i 73 " --> pdb=" O THR i 69 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET i 76 " --> pdb=" O SER i 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS i 77 " --> pdb=" O LEU i 73 " (cutoff:3.500A) Processing helix chain 'i' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA i 95 " --> pdb=" O ALA i 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP i 98 " --> pdb=" O VAL i 94 " (cutoff:3.500A) Processing helix chain 'i' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA i 115 " --> pdb=" O THR i 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL i 119 " --> pdb=" O ALA i 115 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N GLN i 122 " --> pdb=" O THR i 118 " (cutoff:3.500A) Processing helix chain 'i' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE i 176 " --> pdb=" O PRO i 172 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE i 181 " --> pdb=" O ALA i 177 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR i 182 " --> pdb=" O ALA i 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN i 183 " --> pdb=" O ALA i 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR i 184 " --> pdb=" O SER i 180 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG i 186 " --> pdb=" O THR i 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR i 187 " --> pdb=" O GLN i 183 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLY i 189 " --> pdb=" O ASP i 185 " (cutoff:3.500A) Processing helix chain 'i' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG i 253 " --> pdb=" O TYR i 249 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE i 256 " --> pdb=" O VAL i 252 " (cutoff:3.500A) Processing helix chain 'i' and resid 262 through 267 Processing helix chain 'i' and resid 268 through 270 No H-bonds generated for 'chain 'i' and resid 268 through 270' Processing helix chain 'i' and resid 276 through 296 removed outlier: 3.748A pdb=" N ARG i 282 " --> pdb=" O PRO i 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA i 285 " --> pdb=" O GLN i 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP i 288 " --> pdb=" O LYS i 284 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N SER i 289 " --> pdb=" O ALA i 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR i 290 " --> pdb=" O ALA i 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER i 293 " --> pdb=" O SER i 289 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN i 296 " --> pdb=" O HIS i 292 " (cutoff:3.500A) Processing helix chain 'i' and resid 320 through 326 Processing helix chain 'j' and resid 40 through 44 removed outlier: 3.513A pdb=" N ALA j 44 " --> pdb=" O PRO j 41 " (cutoff:3.500A) Processing helix chain 'j' and resid 53 through 60 removed outlier: 3.513A pdb=" N ILE j 58 " --> pdb=" O LEU j 54 " (cutoff:3.500A) Processing helix chain 'j' and resid 110 through 122 removed outlier: 3.732A pdb=" N ARG j 116 " --> pdb=" O SER j 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU j 117 " --> pdb=" O VAL j 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR j 118 " --> pdb=" O ALA j 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE j 119 " --> pdb=" O LEU j 115 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN j 121 " --> pdb=" O LEU j 117 " (cutoff:3.500A) Processing helix chain 'j' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU j 140 " --> pdb=" O ASP j 136 " (cutoff:3.500A) Processing helix chain 'j' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP j 148 " --> pdb=" O PRO j 144 " (cutoff:3.500A) Processing helix chain 'j' and resid 162 through 171 removed outlier: 3.754A pdb=" N ARG j 166 " --> pdb=" O ASP j 162 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ALA j 168 " --> pdb=" O THR j 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY j 171 " --> pdb=" O THR j 167 " (cutoff:3.500A) Processing helix chain 'j' and resid 173 through 178 removed outlier: 3.756A pdb=" N LEU j 177 " --> pdb=" O ALA j 174 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ASP j 178 " --> pdb=" O ALA j 175 " (cutoff:3.500A) Processing helix chain 'j' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR j 281 " --> pdb=" O VAL j 277 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP j 282 " --> pdb=" O TYR j 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY j 283 " --> pdb=" O GLY j 279 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLU j 284 " --> pdb=" O LYS j 280 " (cutoff:3.500A) Processing helix chain 'j' and resid 307 through 315 removed outlier: 4.625A pdb=" N GLU j 313 " --> pdb=" O GLU j 309 " (cutoff:3.500A) Processing helix chain 'j' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE j 353 " --> pdb=" O VAL j 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG j 358 " --> pdb=" O ASP j 354 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASP j 359 " --> pdb=" O ALA j 355 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE j 360 " --> pdb=" O ALA j 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA j 363 " --> pdb=" O ASP j 359 " (cutoff:3.500A) Processing helix chain 'j' and resid 373 through 393 removed outlier: 3.920A pdb=" N TRP j 377 " --> pdb=" O SER j 373 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG j 379 " --> pdb=" O LEU j 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR j 387 " --> pdb=" O ALA j 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG j 390 " --> pdb=" O ASN j 386 " (cutoff:3.500A) Processing helix chain 'j' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU j 420 " --> pdb=" O THR j 417 " (cutoff:3.500A) Processing helix chain 'k' and resid 51 through 59 removed outlier: 3.931A pdb=" N PHE k 55 " --> pdb=" O ASN k 51 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL k 57 " --> pdb=" O ALA k 53 " (cutoff:3.500A) Processing helix chain 'k' and resid 67 through 77 removed outlier: 3.761A pdb=" N LEU k 73 " --> pdb=" O THR k 69 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET k 76 " --> pdb=" O SER k 72 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N HIS k 77 " --> pdb=" O LEU k 73 " (cutoff:3.500A) Processing helix chain 'k' and resid 89 through 98 removed outlier: 4.329A pdb=" N ALA k 95 " --> pdb=" O ALA k 91 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ASP k 98 " --> pdb=" O VAL k 94 " (cutoff:3.500A) Processing helix chain 'k' and resid 111 through 122 removed outlier: 3.777A pdb=" N ALA k 115 " --> pdb=" O THR k 111 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN k 122 " --> pdb=" O THR k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 172 through 189 removed outlier: 3.903A pdb=" N ILE k 176 " --> pdb=" O PRO k 172 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE k 181 " --> pdb=" O ALA k 177 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR k 182 " --> pdb=" O ALA k 178 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLN k 183 " --> pdb=" O ALA k 179 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG k 186 " --> pdb=" O THR k 182 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N THR k 187 " --> pdb=" O GLN k 183 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY k 189 " --> pdb=" O ASP k 185 " (cutoff:3.500A) Processing helix chain 'k' and resid 249 through 259 removed outlier: 3.615A pdb=" N ARG k 253 " --> pdb=" O TYR k 249 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N PHE k 256 " --> pdb=" O VAL k 252 " (cutoff:3.500A) Processing helix chain 'k' and resid 262 through 267 Processing helix chain 'k' and resid 268 through 270 No H-bonds generated for 'chain 'k' and resid 268 through 270' Processing helix chain 'k' and resid 276 through 296 removed outlier: 3.749A pdb=" N ARG k 282 " --> pdb=" O PRO k 278 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA k 285 " --> pdb=" O GLN k 281 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP k 288 " --> pdb=" O LYS k 284 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N SER k 289 " --> pdb=" O ALA k 285 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR k 290 " --> pdb=" O ALA k 286 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N SER k 293 " --> pdb=" O SER k 289 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLN k 296 " --> pdb=" O HIS k 292 " (cutoff:3.500A) Processing helix chain 'k' and resid 320 through 326 Processing helix chain 'l' and resid 40 through 44 removed outlier: 3.512A pdb=" N ALA l 44 " --> pdb=" O PRO l 41 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 60 removed outlier: 3.512A pdb=" N ILE l 58 " --> pdb=" O LEU l 54 " (cutoff:3.500A) Processing helix chain 'l' and resid 110 through 122 removed outlier: 3.731A pdb=" N ARG l 116 " --> pdb=" O SER l 112 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU l 117 " --> pdb=" O VAL l 113 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR l 118 " --> pdb=" O ALA l 114 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE l 119 " --> pdb=" O LEU l 115 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN l 121 " --> pdb=" O LEU l 117 " (cutoff:3.500A) Processing helix chain 'l' and resid 136 through 142 removed outlier: 3.561A pdb=" N LEU l 140 " --> pdb=" O ASP l 136 " (cutoff:3.500A) Processing helix chain 'l' and resid 143 through 148 removed outlier: 3.942A pdb=" N ASP l 148 " --> pdb=" O PRO l 144 " (cutoff:3.500A) Processing helix chain 'l' and resid 162 through 171 removed outlier: 3.754A pdb=" N ARG l 166 " --> pdb=" O ASP l 162 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA l 168 " --> pdb=" O THR l 164 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY l 171 " --> pdb=" O THR l 167 " (cutoff:3.500A) Processing helix chain 'l' and resid 173 through 178 removed outlier: 3.755A pdb=" N LEU l 177 " --> pdb=" O ALA l 174 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP l 178 " --> pdb=" O ALA l 175 " (cutoff:3.500A) Processing helix chain 'l' and resid 277 through 285 removed outlier: 3.740A pdb=" N THR l 281 " --> pdb=" O VAL l 277 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP l 282 " --> pdb=" O TYR l 278 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY l 283 " --> pdb=" O GLY l 279 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU l 284 " --> pdb=" O LYS l 280 " (cutoff:3.500A) Processing helix chain 'l' and resid 307 through 315 removed outlier: 4.624A pdb=" N GLU l 313 " --> pdb=" O GLU l 309 " (cutoff:3.500A) Processing helix chain 'l' and resid 346 through 364 removed outlier: 3.724A pdb=" N PHE l 353 " --> pdb=" O VAL l 349 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG l 358 " --> pdb=" O ASP l 354 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP l 359 " --> pdb=" O ALA l 355 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ILE l 360 " --> pdb=" O ALA l 356 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA l 363 " --> pdb=" O ASP l 359 " (cutoff:3.500A) Processing helix chain 'l' and resid 373 through 393 removed outlier: 3.919A pdb=" N TRP l 377 " --> pdb=" O SER l 373 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG l 379 " --> pdb=" O LEU l 375 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR l 387 " --> pdb=" O ALA l 383 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG l 390 " --> pdb=" O ASN l 386 " (cutoff:3.500A) Processing helix chain 'l' and resid 417 through 421 removed outlier: 3.906A pdb=" N GLU l 420 " --> pdb=" O THR l 417 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL A 85 " --> pdb=" O PRO A 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE A 32 " --> pdb=" O VAL A 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL A 104 " --> pdb=" O LEU A 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA A 33 " --> pdb=" O VAL A 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE A 103 " --> pdb=" O LEU A 129 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL A 234 " --> pdb=" O ARG A 226 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN A 312 " --> pdb=" O LYS A 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS A 332 " --> pdb=" O GLN A 312 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE A 343 " --> pdb=" O MET B 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE B 428 " --> pdb=" O PHE A 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE A 345 " --> pdb=" O ILE B 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL B 430 " --> pdb=" O ILE A 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN A 347 " --> pdb=" O VAL B 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET B 432 " --> pdb=" O GLN A 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER A 349 " --> pdb=" O MET B 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 4 Processing sheet with id= 5, first strand: chain 'B' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR B 48 " --> pdb=" O LEU B 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU B 128 " --> pdb=" O THR B 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU B 31 " --> pdb=" O ALA B 157 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA B 187 " --> pdb=" O TYR B 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 6 Processing sheet with id= 7, first strand: chain 'B' and resid 211 through 213 Processing sheet with id= 8, first strand: chain 'B' and resid 321 through 325 Processing sheet with id= 9, first strand: chain 'C' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL C 85 " --> pdb=" O PRO C 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE C 32 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL C 104 " --> pdb=" O LEU C 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA C 33 " --> pdb=" O VAL C 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE C 103 " --> pdb=" O LEU C 129 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL C 234 " --> pdb=" O ARG C 226 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN C 312 " --> pdb=" O LYS C 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS C 332 " --> pdb=" O GLN C 312 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE C 343 " --> pdb=" O MET D 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE D 428 " --> pdb=" O PHE C 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE C 345 " --> pdb=" O ILE D 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL D 430 " --> pdb=" O ILE C 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN C 347 " --> pdb=" O VAL D 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET D 432 " --> pdb=" O GLN C 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER C 349 " --> pdb=" O MET D 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 12 Processing sheet with id= 13, first strand: chain 'D' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR D 48 " --> pdb=" O LEU D 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU D 128 " --> pdb=" O THR D 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU D 31 " --> pdb=" O ALA D 157 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA D 187 " --> pdb=" O TYR D 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 14 Processing sheet with id= 15, first strand: chain 'D' and resid 211 through 213 Processing sheet with id= 16, first strand: chain 'D' and resid 321 through 325 Processing sheet with id= 17, first strand: chain 'E' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL E 85 " --> pdb=" O PRO E 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE E 32 " --> pdb=" O VAL E 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL E 104 " --> pdb=" O LEU E 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA E 33 " --> pdb=" O VAL E 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE E 103 " --> pdb=" O LEU E 129 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL E 234 " --> pdb=" O ARG E 226 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN E 312 " --> pdb=" O LYS E 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS E 332 " --> pdb=" O GLN E 312 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 343 through 350 removed outlier: 7.101A pdb=" N PHE E 343 " --> pdb=" O MET F 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE F 428 " --> pdb=" O PHE E 343 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N ILE E 345 " --> pdb=" O ILE F 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL F 430 " --> pdb=" O ILE E 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN E 347 " --> pdb=" O VAL F 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET F 432 " --> pdb=" O GLN E 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER E 349 " --> pdb=" O MET F 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 20 Processing sheet with id= 21, first strand: chain 'F' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR F 48 " --> pdb=" O LEU F 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU F 128 " --> pdb=" O THR F 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU F 31 " --> pdb=" O ALA F 157 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 187 through 188 removed outlier: 7.157A pdb=" N ALA F 187 " --> pdb=" O TYR F 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 22 Processing sheet with id= 23, first strand: chain 'F' and resid 211 through 213 Processing sheet with id= 24, first strand: chain 'F' and resid 321 through 325 Processing sheet with id= 25, first strand: chain 'G' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL G 85 " --> pdb=" O PRO G 30 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N PHE G 32 " --> pdb=" O VAL G 85 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL G 104 " --> pdb=" O LEU G 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA G 33 " --> pdb=" O VAL G 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE G 103 " --> pdb=" O LEU G 129 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL G 234 " --> pdb=" O ARG G 226 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN G 312 " --> pdb=" O LYS G 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS G 332 " --> pdb=" O GLN G 312 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE G 343 " --> pdb=" O MET H 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE H 428 " --> pdb=" O PHE G 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE G 345 " --> pdb=" O ILE H 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL H 430 " --> pdb=" O ILE G 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN G 347 " --> pdb=" O VAL H 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET H 432 " --> pdb=" O GLN G 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER G 349 " --> pdb=" O MET H 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 28 Processing sheet with id= 29, first strand: chain 'H' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR H 48 " --> pdb=" O LEU H 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU H 128 " --> pdb=" O THR H 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU H 31 " --> pdb=" O ALA H 157 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA H 187 " --> pdb=" O TYR H 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 30 Processing sheet with id= 31, first strand: chain 'H' and resid 211 through 213 Processing sheet with id= 32, first strand: chain 'H' and resid 321 through 325 Processing sheet with id= 33, first strand: chain 'I' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL I 85 " --> pdb=" O PRO I 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE I 32 " --> pdb=" O VAL I 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL I 104 " --> pdb=" O LEU I 31 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA I 33 " --> pdb=" O VAL I 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE I 103 " --> pdb=" O LEU I 129 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL I 234 " --> pdb=" O ARG I 226 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN I 312 " --> pdb=" O LYS I 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS I 332 " --> pdb=" O GLN I 312 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE I 343 " --> pdb=" O MET J 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE J 428 " --> pdb=" O PHE I 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE I 345 " --> pdb=" O ILE J 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL J 430 " --> pdb=" O ILE I 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN I 347 " --> pdb=" O VAL J 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET J 432 " --> pdb=" O GLN I 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER I 349 " --> pdb=" O MET J 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 36 Processing sheet with id= 37, first strand: chain 'J' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR J 48 " --> pdb=" O LEU J 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU J 128 " --> pdb=" O THR J 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU J 31 " --> pdb=" O ALA J 157 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA J 187 " --> pdb=" O TYR J 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 38 Processing sheet with id= 39, first strand: chain 'J' and resid 211 through 213 Processing sheet with id= 40, first strand: chain 'J' and resid 321 through 325 Processing sheet with id= 41, first strand: chain 'K' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL K 85 " --> pdb=" O PRO K 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE K 32 " --> pdb=" O VAL K 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL K 104 " --> pdb=" O LEU K 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA K 33 " --> pdb=" O VAL K 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE K 103 " --> pdb=" O LEU K 129 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL K 234 " --> pdb=" O ARG K 226 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN K 312 " --> pdb=" O LYS K 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS K 332 " --> pdb=" O GLN K 312 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE K 343 " --> pdb=" O MET L 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE L 428 " --> pdb=" O PHE K 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE K 345 " --> pdb=" O ILE L 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL L 430 " --> pdb=" O ILE K 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN K 347 " --> pdb=" O VAL L 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET L 432 " --> pdb=" O GLN K 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER K 349 " --> pdb=" O MET L 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 44 Processing sheet with id= 45, first strand: chain 'L' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR L 48 " --> pdb=" O LEU L 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU L 128 " --> pdb=" O THR L 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU L 31 " --> pdb=" O ALA L 157 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA L 187 " --> pdb=" O TYR L 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 46 Processing sheet with id= 47, first strand: chain 'L' and resid 211 through 213 Processing sheet with id= 48, first strand: chain 'L' and resid 321 through 325 Processing sheet with id= 49, first strand: chain 'M' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL M 85 " --> pdb=" O PRO M 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE M 32 " --> pdb=" O VAL M 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL M 104 " --> pdb=" O LEU M 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA M 33 " --> pdb=" O VAL M 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE M 103 " --> pdb=" O LEU M 129 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL M 234 " --> pdb=" O ARG M 226 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN M 312 " --> pdb=" O LYS M 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS M 332 " --> pdb=" O GLN M 312 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE M 343 " --> pdb=" O MET N 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE N 428 " --> pdb=" O PHE M 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE M 345 " --> pdb=" O ILE N 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL N 430 " --> pdb=" O ILE M 345 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLN M 347 " --> pdb=" O VAL N 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET N 432 " --> pdb=" O GLN M 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER M 349 " --> pdb=" O MET N 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 52 Processing sheet with id= 53, first strand: chain 'N' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR N 48 " --> pdb=" O LEU N 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU N 128 " --> pdb=" O THR N 48 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LEU N 31 " --> pdb=" O ALA N 157 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA N 187 " --> pdb=" O TYR N 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 54 Processing sheet with id= 55, first strand: chain 'N' and resid 211 through 213 Processing sheet with id= 56, first strand: chain 'N' and resid 321 through 325 Processing sheet with id= 57, first strand: chain 'O' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL O 85 " --> pdb=" O PRO O 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE O 32 " --> pdb=" O VAL O 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL O 104 " --> pdb=" O LEU O 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA O 33 " --> pdb=" O VAL O 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE O 103 " --> pdb=" O LEU O 129 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL O 234 " --> pdb=" O ARG O 226 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN O 312 " --> pdb=" O LYS O 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS O 332 " --> pdb=" O GLN O 312 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE O 343 " --> pdb=" O MET P 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE P 428 " --> pdb=" O PHE O 343 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N ILE O 345 " --> pdb=" O ILE P 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL P 430 " --> pdb=" O ILE O 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN O 347 " --> pdb=" O VAL P 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET P 432 " --> pdb=" O GLN O 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER O 349 " --> pdb=" O MET P 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 60 Processing sheet with id= 61, first strand: chain 'P' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR P 48 " --> pdb=" O LEU P 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU P 128 " --> pdb=" O THR P 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU P 31 " --> pdb=" O ALA P 157 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA P 187 " --> pdb=" O TYR P 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 62 Processing sheet with id= 63, first strand: chain 'P' and resid 211 through 213 Processing sheet with id= 64, first strand: chain 'P' and resid 321 through 325 Processing sheet with id= 65, first strand: chain 'Q' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL Q 85 " --> pdb=" O PRO Q 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE Q 32 " --> pdb=" O VAL Q 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL Q 104 " --> pdb=" O LEU Q 31 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA Q 33 " --> pdb=" O VAL Q 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE Q 103 " --> pdb=" O LEU Q 129 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL Q 234 " --> pdb=" O ARG Q 226 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN Q 312 " --> pdb=" O LYS Q 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS Q 332 " --> pdb=" O GLN Q 312 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE Q 343 " --> pdb=" O MET R 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE R 428 " --> pdb=" O PHE Q 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE Q 345 " --> pdb=" O ILE R 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL R 430 " --> pdb=" O ILE Q 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN Q 347 " --> pdb=" O VAL R 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET R 432 " --> pdb=" O GLN Q 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER Q 349 " --> pdb=" O MET R 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 68 Processing sheet with id= 69, first strand: chain 'R' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR R 48 " --> pdb=" O LEU R 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU R 128 " --> pdb=" O THR R 48 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU R 31 " --> pdb=" O ALA R 157 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA R 187 " --> pdb=" O TYR R 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 70 Processing sheet with id= 71, first strand: chain 'R' and resid 211 through 213 Processing sheet with id= 72, first strand: chain 'R' and resid 321 through 325 Processing sheet with id= 73, first strand: chain 'S' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL S 85 " --> pdb=" O PRO S 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE S 32 " --> pdb=" O VAL S 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL S 104 " --> pdb=" O LEU S 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA S 33 " --> pdb=" O VAL S 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE S 103 " --> pdb=" O LEU S 129 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL S 234 " --> pdb=" O ARG S 226 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN S 312 " --> pdb=" O LYS S 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS S 332 " --> pdb=" O GLN S 312 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 343 through 350 removed outlier: 7.101A pdb=" N PHE S 343 " --> pdb=" O MET T 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE T 428 " --> pdb=" O PHE S 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE S 345 " --> pdb=" O ILE T 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL T 430 " --> pdb=" O ILE S 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN S 347 " --> pdb=" O VAL T 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET T 432 " --> pdb=" O GLN S 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER S 349 " --> pdb=" O MET T 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 76 Processing sheet with id= 77, first strand: chain 'T' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR T 48 " --> pdb=" O LEU T 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU T 128 " --> pdb=" O THR T 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU T 31 " --> pdb=" O ALA T 157 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 187 through 188 removed outlier: 7.157A pdb=" N ALA T 187 " --> pdb=" O TYR T 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 78 Processing sheet with id= 79, first strand: chain 'T' and resid 211 through 213 Processing sheet with id= 80, first strand: chain 'T' and resid 321 through 325 Processing sheet with id= 81, first strand: chain 'U' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL U 85 " --> pdb=" O PRO U 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE U 32 " --> pdb=" O VAL U 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL U 104 " --> pdb=" O LEU U 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA U 33 " --> pdb=" O VAL U 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE U 103 " --> pdb=" O LEU U 129 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL U 234 " --> pdb=" O ARG U 226 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN U 312 " --> pdb=" O LYS U 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS U 332 " --> pdb=" O GLN U 312 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE U 343 " --> pdb=" O MET V 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE V 428 " --> pdb=" O PHE U 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE U 345 " --> pdb=" O ILE V 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL V 430 " --> pdb=" O ILE U 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN U 347 " --> pdb=" O VAL V 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET V 432 " --> pdb=" O GLN U 347 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N SER U 349 " --> pdb=" O MET V 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 84 Processing sheet with id= 85, first strand: chain 'V' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR V 48 " --> pdb=" O LEU V 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU V 128 " --> pdb=" O THR V 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU V 31 " --> pdb=" O ALA V 157 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA V 187 " --> pdb=" O TYR V 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 86 Processing sheet with id= 87, first strand: chain 'V' and resid 211 through 213 Processing sheet with id= 88, first strand: chain 'V' and resid 321 through 325 Processing sheet with id= 89, first strand: chain 'W' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL W 85 " --> pdb=" O PRO W 30 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N PHE W 32 " --> pdb=" O VAL W 85 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL W 104 " --> pdb=" O LEU W 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA W 33 " --> pdb=" O VAL W 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE W 103 " --> pdb=" O LEU W 129 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL W 234 " --> pdb=" O ARG W 226 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN W 312 " --> pdb=" O LYS W 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS W 332 " --> pdb=" O GLN W 312 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE W 343 " --> pdb=" O MET X 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE X 428 " --> pdb=" O PHE W 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE W 345 " --> pdb=" O ILE X 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL X 430 " --> pdb=" O ILE W 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN W 347 " --> pdb=" O VAL X 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET X 432 " --> pdb=" O GLN W 347 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N SER W 349 " --> pdb=" O MET X 432 " (cutoff:3.500A) No H-bonds generated for sheet with id= 92 Processing sheet with id= 93, first strand: chain 'X' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR X 48 " --> pdb=" O LEU X 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU X 128 " --> pdb=" O THR X 48 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU X 31 " --> pdb=" O ALA X 157 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA X 187 " --> pdb=" O TYR X 207 " (cutoff:3.500A) No H-bonds generated for sheet with id= 94 Processing sheet with id= 95, first strand: chain 'X' and resid 211 through 213 Processing sheet with id= 96, first strand: chain 'X' and resid 321 through 325 Processing sheet with id= 97, first strand: chain 'Y' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL Y 85 " --> pdb=" O PRO Y 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE Y 32 " --> pdb=" O VAL Y 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL Y 104 " --> pdb=" O LEU Y 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA Y 33 " --> pdb=" O VAL Y 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE Y 103 " --> pdb=" O LEU Y 129 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL Y 234 " --> pdb=" O ARG Y 226 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN Y 312 " --> pdb=" O LYS Y 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS Y 332 " --> pdb=" O GLN Y 312 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE Y 343 " --> pdb=" O MET Z 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE Z 428 " --> pdb=" O PHE Y 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE Y 345 " --> pdb=" O ILE Z 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL Z 430 " --> pdb=" O ILE Y 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN Y 347 " --> pdb=" O VAL Z 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET Z 432 " --> pdb=" O GLN Y 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER Y 349 " --> pdb=" O MET Z 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=100 Processing sheet with id=101, first strand: chain 'Z' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR Z 48 " --> pdb=" O LEU Z 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU Z 128 " --> pdb=" O THR Z 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU Z 31 " --> pdb=" O ALA Z 157 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA Z 187 " --> pdb=" O TYR Z 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=102 Processing sheet with id=103, first strand: chain 'Z' and resid 211 through 213 Processing sheet with id=104, first strand: chain 'Z' and resid 321 through 325 Processing sheet with id=105, first strand: chain '0' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL 0 85 " --> pdb=" O PRO 0 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE 0 32 " --> pdb=" O VAL 0 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL 0 104 " --> pdb=" O LEU 0 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA 0 33 " --> pdb=" O VAL 0 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE 0 103 " --> pdb=" O LEU 0 129 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL 0 234 " --> pdb=" O ARG 0 226 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN 0 312 " --> pdb=" O LYS 0 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS 0 332 " --> pdb=" O GLN 0 312 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE 0 343 " --> pdb=" O MET 1 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE 1 428 " --> pdb=" O PHE 0 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE 0 345 " --> pdb=" O ILE 1 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL 1 430 " --> pdb=" O ILE 0 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN 0 347 " --> pdb=" O VAL 1 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET 1 432 " --> pdb=" O GLN 0 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER 0 349 " --> pdb=" O MET 1 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=108 Processing sheet with id=109, first strand: chain '1' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR 1 48 " --> pdb=" O LEU 1 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 1 128 " --> pdb=" O THR 1 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU 1 31 " --> pdb=" O ALA 1 157 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA 1 187 " --> pdb=" O TYR 1 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=110 Processing sheet with id=111, first strand: chain '1' and resid 211 through 213 Processing sheet with id=112, first strand: chain '1' and resid 321 through 325 Processing sheet with id=113, first strand: chain '2' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL 2 85 " --> pdb=" O PRO 2 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE 2 32 " --> pdb=" O VAL 2 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL 2 104 " --> pdb=" O LEU 2 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA 2 33 " --> pdb=" O VAL 2 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE 2 103 " --> pdb=" O LEU 2 129 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL 2 234 " --> pdb=" O ARG 2 226 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN 2 312 " --> pdb=" O LYS 2 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS 2 332 " --> pdb=" O GLN 2 312 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 343 through 350 removed outlier: 7.101A pdb=" N PHE 2 343 " --> pdb=" O MET 3 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE 3 428 " --> pdb=" O PHE 2 343 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N ILE 2 345 " --> pdb=" O ILE 3 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL 3 430 " --> pdb=" O ILE 2 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN 2 347 " --> pdb=" O VAL 3 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET 3 432 " --> pdb=" O GLN 2 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER 2 349 " --> pdb=" O MET 3 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=116 Processing sheet with id=117, first strand: chain '3' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR 3 48 " --> pdb=" O LEU 3 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 3 128 " --> pdb=" O THR 3 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU 3 31 " --> pdb=" O ALA 3 157 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 187 through 188 removed outlier: 7.157A pdb=" N ALA 3 187 " --> pdb=" O TYR 3 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=118 Processing sheet with id=119, first strand: chain '3' and resid 211 through 213 Processing sheet with id=120, first strand: chain '3' and resid 321 through 325 Processing sheet with id=121, first strand: chain '4' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL 4 85 " --> pdb=" O PRO 4 30 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N PHE 4 32 " --> pdb=" O VAL 4 85 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL 4 104 " --> pdb=" O LEU 4 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA 4 33 " --> pdb=" O VAL 4 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE 4 103 " --> pdb=" O LEU 4 129 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL 4 234 " --> pdb=" O ARG 4 226 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN 4 312 " --> pdb=" O LYS 4 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS 4 332 " --> pdb=" O GLN 4 312 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE 4 343 " --> pdb=" O MET 5 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE 5 428 " --> pdb=" O PHE 4 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE 4 345 " --> pdb=" O ILE 5 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL 5 430 " --> pdb=" O ILE 4 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN 4 347 " --> pdb=" O VAL 5 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET 5 432 " --> pdb=" O GLN 4 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER 4 349 " --> pdb=" O MET 5 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=124 Processing sheet with id=125, first strand: chain '5' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR 5 48 " --> pdb=" O LEU 5 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 5 128 " --> pdb=" O THR 5 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU 5 31 " --> pdb=" O ALA 5 157 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA 5 187 " --> pdb=" O TYR 5 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=126 Processing sheet with id=127, first strand: chain '5' and resid 211 through 213 Processing sheet with id=128, first strand: chain '5' and resid 321 through 325 Processing sheet with id=129, first strand: chain '6' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL 6 85 " --> pdb=" O PRO 6 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE 6 32 " --> pdb=" O VAL 6 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL 6 104 " --> pdb=" O LEU 6 31 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA 6 33 " --> pdb=" O VAL 6 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE 6 103 " --> pdb=" O LEU 6 129 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL 6 234 " --> pdb=" O ARG 6 226 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN 6 312 " --> pdb=" O LYS 6 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS 6 332 " --> pdb=" O GLN 6 312 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE 6 343 " --> pdb=" O MET 7 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE 7 428 " --> pdb=" O PHE 6 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE 6 345 " --> pdb=" O ILE 7 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL 7 430 " --> pdb=" O ILE 6 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN 6 347 " --> pdb=" O VAL 7 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET 7 432 " --> pdb=" O GLN 6 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER 6 349 " --> pdb=" O MET 7 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=132 Processing sheet with id=133, first strand: chain '7' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR 7 48 " --> pdb=" O LEU 7 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 7 128 " --> pdb=" O THR 7 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU 7 31 " --> pdb=" O ALA 7 157 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA 7 187 " --> pdb=" O TYR 7 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=134 Processing sheet with id=135, first strand: chain '7' and resid 211 through 213 Processing sheet with id=136, first strand: chain '7' and resid 321 through 325 Processing sheet with id=137, first strand: chain '8' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL 8 85 " --> pdb=" O PRO 8 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE 8 32 " --> pdb=" O VAL 8 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL 8 104 " --> pdb=" O LEU 8 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA 8 33 " --> pdb=" O VAL 8 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE 8 103 " --> pdb=" O LEU 8 129 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL 8 234 " --> pdb=" O ARG 8 226 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN 8 312 " --> pdb=" O LYS 8 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS 8 332 " --> pdb=" O GLN 8 312 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 343 through 350 removed outlier: 7.101A pdb=" N PHE 8 343 " --> pdb=" O MET 9 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE 9 428 " --> pdb=" O PHE 8 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE 8 345 " --> pdb=" O ILE 9 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL 9 430 " --> pdb=" O ILE 8 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN 8 347 " --> pdb=" O VAL 9 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET 9 432 " --> pdb=" O GLN 8 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER 8 349 " --> pdb=" O MET 9 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=140 Processing sheet with id=141, first strand: chain '9' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR 9 48 " --> pdb=" O LEU 9 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU 9 128 " --> pdb=" O THR 9 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU 9 31 " --> pdb=" O ALA 9 157 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA 9 187 " --> pdb=" O TYR 9 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=142 Processing sheet with id=143, first strand: chain '9' and resid 211 through 213 Processing sheet with id=144, first strand: chain '9' and resid 321 through 325 Processing sheet with id=145, first strand: chain 'a' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL a 85 " --> pdb=" O PRO a 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE a 32 " --> pdb=" O VAL a 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL a 104 " --> pdb=" O LEU a 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA a 33 " --> pdb=" O VAL a 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE a 103 " --> pdb=" O LEU a 129 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL a 234 " --> pdb=" O ARG a 226 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN a 312 " --> pdb=" O LYS a 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS a 332 " --> pdb=" O GLN a 312 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE a 343 " --> pdb=" O MET b 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE b 428 " --> pdb=" O PHE a 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE a 345 " --> pdb=" O ILE b 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL b 430 " --> pdb=" O ILE a 345 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLN a 347 " --> pdb=" O VAL b 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET b 432 " --> pdb=" O GLN a 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER a 349 " --> pdb=" O MET b 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=148 Processing sheet with id=149, first strand: chain 'b' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR b 48 " --> pdb=" O LEU b 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU b 128 " --> pdb=" O THR b 48 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LEU b 31 " --> pdb=" O ALA b 157 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA b 187 " --> pdb=" O TYR b 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=150 Processing sheet with id=151, first strand: chain 'b' and resid 211 through 213 Processing sheet with id=152, first strand: chain 'b' and resid 321 through 325 Processing sheet with id=153, first strand: chain 'c' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL c 85 " --> pdb=" O PRO c 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE c 32 " --> pdb=" O VAL c 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL c 104 " --> pdb=" O LEU c 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA c 33 " --> pdb=" O VAL c 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE c 103 " --> pdb=" O LEU c 129 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL c 234 " --> pdb=" O ARG c 226 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 309 through 312 removed outlier: 3.804A pdb=" N GLN c 312 " --> pdb=" O LYS c 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS c 332 " --> pdb=" O GLN c 312 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE c 343 " --> pdb=" O MET d 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE d 428 " --> pdb=" O PHE c 343 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N ILE c 345 " --> pdb=" O ILE d 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL d 430 " --> pdb=" O ILE c 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN c 347 " --> pdb=" O VAL d 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET d 432 " --> pdb=" O GLN c 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER c 349 " --> pdb=" O MET d 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=156 Processing sheet with id=157, first strand: chain 'd' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR d 48 " --> pdb=" O LEU d 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU d 128 " --> pdb=" O THR d 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU d 31 " --> pdb=" O ALA d 157 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA d 187 " --> pdb=" O TYR d 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=158 Processing sheet with id=159, first strand: chain 'd' and resid 211 through 213 Processing sheet with id=160, first strand: chain 'd' and resid 321 through 325 Processing sheet with id=161, first strand: chain 'e' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL e 85 " --> pdb=" O PRO e 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE e 32 " --> pdb=" O VAL e 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL e 104 " --> pdb=" O LEU e 31 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA e 33 " --> pdb=" O VAL e 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE e 103 " --> pdb=" O LEU e 129 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL e 234 " --> pdb=" O ARG e 226 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN e 312 " --> pdb=" O LYS e 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS e 332 " --> pdb=" O GLN e 312 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 343 through 350 removed outlier: 7.099A pdb=" N PHE e 343 " --> pdb=" O MET f 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE f 428 " --> pdb=" O PHE e 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE e 345 " --> pdb=" O ILE f 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL f 430 " --> pdb=" O ILE e 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN e 347 " --> pdb=" O VAL f 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET f 432 " --> pdb=" O GLN e 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER e 349 " --> pdb=" O MET f 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=164 Processing sheet with id=165, first strand: chain 'f' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR f 48 " --> pdb=" O LEU f 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU f 128 " --> pdb=" O THR f 48 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU f 31 " --> pdb=" O ALA f 157 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA f 187 " --> pdb=" O TYR f 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=166 Processing sheet with id=167, first strand: chain 'f' and resid 211 through 213 Processing sheet with id=168, first strand: chain 'f' and resid 321 through 325 Processing sheet with id=169, first strand: chain 'g' and resid 47 through 49 removed outlier: 7.601A pdb=" N VAL g 85 " --> pdb=" O PRO g 30 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N PHE g 32 " --> pdb=" O VAL g 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL g 104 " --> pdb=" O LEU g 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA g 33 " --> pdb=" O VAL g 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE g 103 " --> pdb=" O LEU g 129 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL g 234 " --> pdb=" O ARG g 226 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN g 312 " --> pdb=" O LYS g 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS g 332 " --> pdb=" O GLN g 312 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE g 343 " --> pdb=" O MET h 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE h 428 " --> pdb=" O PHE g 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE g 345 " --> pdb=" O ILE h 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL h 430 " --> pdb=" O ILE g 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN g 347 " --> pdb=" O VAL h 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET h 432 " --> pdb=" O GLN g 347 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N SER g 349 " --> pdb=" O MET h 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=172 Processing sheet with id=173, first strand: chain 'h' and resid 48 through 50 removed outlier: 3.691A pdb=" N THR h 48 " --> pdb=" O LEU h 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU h 128 " --> pdb=" O THR h 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU h 31 " --> pdb=" O ALA h 157 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 187 through 188 removed outlier: 7.157A pdb=" N ALA h 187 " --> pdb=" O TYR h 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=174 Processing sheet with id=175, first strand: chain 'h' and resid 211 through 213 Processing sheet with id=176, first strand: chain 'h' and resid 321 through 325 Processing sheet with id=177, first strand: chain 'i' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL i 85 " --> pdb=" O PRO i 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE i 32 " --> pdb=" O VAL i 85 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL i 104 " --> pdb=" O LEU i 31 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ALA i 33 " --> pdb=" O VAL i 104 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N ILE i 103 " --> pdb=" O LEU i 129 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 225 through 226 removed outlier: 3.594A pdb=" N VAL i 234 " --> pdb=" O ARG i 226 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN i 312 " --> pdb=" O LYS i 332 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N LYS i 332 " --> pdb=" O GLN i 312 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE i 343 " --> pdb=" O MET j 426 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N ILE j 428 " --> pdb=" O PHE i 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE i 345 " --> pdb=" O ILE j 428 " (cutoff:3.500A) removed outlier: 8.159A pdb=" N VAL j 430 " --> pdb=" O ILE i 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN i 347 " --> pdb=" O VAL j 430 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N MET j 432 " --> pdb=" O GLN i 347 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N SER i 349 " --> pdb=" O MET j 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=180 Processing sheet with id=181, first strand: chain 'j' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR j 48 " --> pdb=" O LEU j 128 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU j 128 " --> pdb=" O THR j 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU j 31 " --> pdb=" O ALA j 157 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA j 187 " --> pdb=" O TYR j 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=182 Processing sheet with id=183, first strand: chain 'j' and resid 211 through 213 Processing sheet with id=184, first strand: chain 'j' and resid 321 through 325 Processing sheet with id=185, first strand: chain 'k' and resid 47 through 49 removed outlier: 7.602A pdb=" N VAL k 85 " --> pdb=" O PRO k 30 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N PHE k 32 " --> pdb=" O VAL k 85 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL k 104 " --> pdb=" O LEU k 31 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA k 33 " --> pdb=" O VAL k 104 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE k 103 " --> pdb=" O LEU k 129 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 225 through 226 removed outlier: 3.595A pdb=" N VAL k 234 " --> pdb=" O ARG k 226 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 309 through 312 removed outlier: 3.803A pdb=" N GLN k 312 " --> pdb=" O LYS k 332 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS k 332 " --> pdb=" O GLN k 312 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 343 through 350 removed outlier: 7.100A pdb=" N PHE k 343 " --> pdb=" O MET l 426 " (cutoff:3.500A) removed outlier: 8.315A pdb=" N ILE l 428 " --> pdb=" O PHE k 343 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N ILE k 345 " --> pdb=" O ILE l 428 " (cutoff:3.500A) removed outlier: 8.160A pdb=" N VAL l 430 " --> pdb=" O ILE k 345 " (cutoff:3.500A) removed outlier: 5.751A pdb=" N GLN k 347 " --> pdb=" O VAL l 430 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N MET l 432 " --> pdb=" O GLN k 347 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N SER k 349 " --> pdb=" O MET l 432 " (cutoff:3.500A) No H-bonds generated for sheet with id=188 Processing sheet with id=189, first strand: chain 'l' and resid 48 through 50 removed outlier: 3.690A pdb=" N THR l 48 " --> pdb=" O LEU l 128 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LEU l 128 " --> pdb=" O THR l 48 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N LEU l 31 " --> pdb=" O ALA l 157 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 187 through 188 removed outlier: 7.158A pdb=" N ALA l 187 " --> pdb=" O TYR l 207 " (cutoff:3.500A) No H-bonds generated for sheet with id=190 Processing sheet with id=191, first strand: chain 'l' and resid 211 through 213 Processing sheet with id=192, first strand: chain 'l' and resid 321 through 325 2592 hydrogen bonds defined for protein. 7056 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 49.97 Time building geometry restraints manager: 38.89 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 42608 1.34 - 1.46: 28638 1.46 - 1.58: 61594 1.58 - 1.69: 0 1.69 - 1.81: 528 Bond restraints: 133368 Sorted by residual: bond pdb=" CA LYS Y 142 " pdb=" CB LYS Y 142 " ideal model delta sigma weight residual 1.530 1.547 -0.017 1.58e-02 4.01e+03 1.15e+00 bond pdb=" CA LYS C 142 " pdb=" CB LYS C 142 " ideal model delta sigma weight residual 1.530 1.547 -0.017 1.58e-02 4.01e+03 1.15e+00 bond pdb=" CA LYS S 142 " pdb=" CB LYS S 142 " ideal model delta sigma weight residual 1.530 1.547 -0.017 1.58e-02 4.01e+03 1.12e+00 bond pdb=" CA LYS g 142 " pdb=" CB LYS g 142 " ideal model delta sigma weight residual 1.530 1.547 -0.017 1.58e-02 4.01e+03 1.12e+00 bond pdb=" CA LYS G 142 " pdb=" CB LYS G 142 " ideal model delta sigma weight residual 1.530 1.546 -0.017 1.58e-02 4.01e+03 1.11e+00 ... (remaining 133363 not shown) Histogram of bond angle deviations from ideal: 100.53 - 107.23: 5451 107.23 - 113.94: 72521 113.94 - 120.65: 54287 120.65 - 127.35: 48436 127.35 - 134.06: 1465 Bond angle restraints: 182160 Sorted by residual: angle pdb=" CA LYS M 142 " pdb=" CB LYS M 142 " pdb=" CG LYS M 142 " ideal model delta sigma weight residual 114.10 121.21 -7.11 2.00e+00 2.50e-01 1.26e+01 angle pdb=" CA LYS a 142 " pdb=" CB LYS a 142 " pdb=" CG LYS a 142 " ideal model delta sigma weight residual 114.10 121.21 -7.11 2.00e+00 2.50e-01 1.26e+01 angle pdb=" CA LYS g 142 " pdb=" CB LYS g 142 " pdb=" CG LYS g 142 " ideal model delta sigma weight residual 114.10 121.20 -7.10 2.00e+00 2.50e-01 1.26e+01 angle pdb=" CA LYS S 142 " pdb=" CB LYS S 142 " pdb=" CG LYS S 142 " ideal model delta sigma weight residual 114.10 121.20 -7.10 2.00e+00 2.50e-01 1.26e+01 angle pdb=" CA LYS K 142 " pdb=" CB LYS K 142 " pdb=" CG LYS K 142 " ideal model delta sigma weight residual 114.10 121.19 -7.09 2.00e+00 2.50e-01 1.26e+01 ... (remaining 182155 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.83: 72092 15.83 - 31.66: 5230 31.66 - 47.49: 1302 47.49 - 63.32: 24 63.32 - 79.15: 96 Dihedral angle restraints: 78744 sinusoidal: 30024 harmonic: 48720 Sorted by residual: dihedral pdb=" CA TYR g 160 " pdb=" C TYR g 160 " pdb=" N PRO g 161 " pdb=" CA PRO g 161 " ideal model delta harmonic sigma weight residual -180.00 -143.43 -36.57 0 5.00e+00 4.00e-02 5.35e+01 dihedral pdb=" CA TYR S 160 " pdb=" C TYR S 160 " pdb=" N PRO S 161 " pdb=" CA PRO S 161 " ideal model delta harmonic sigma weight residual -180.00 -143.43 -36.57 0 5.00e+00 4.00e-02 5.35e+01 dihedral pdb=" CA TYR E 160 " pdb=" C TYR E 160 " pdb=" N PRO E 161 " pdb=" CA PRO E 161 " ideal model delta harmonic sigma weight residual -180.00 -143.44 -36.56 0 5.00e+00 4.00e-02 5.35e+01 ... (remaining 78741 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.037: 13209 0.037 - 0.075: 4838 0.075 - 0.112: 1840 0.112 - 0.149: 465 0.149 - 0.186: 48 Chirality restraints: 20400 Sorted by residual: chirality pdb=" CA PRO I 161 " pdb=" N PRO I 161 " pdb=" C PRO I 161 " pdb=" CB PRO I 161 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.69e-01 chirality pdb=" CA PRO 6 161 " pdb=" N PRO 6 161 " pdb=" C PRO 6 161 " pdb=" CB PRO 6 161 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.69e-01 chirality pdb=" CA PRO O 161 " pdb=" N PRO O 161 " pdb=" C PRO O 161 " pdb=" CB PRO O 161 " both_signs ideal model delta sigma weight residual False 2.72 2.53 0.19 2.00e-01 2.50e+01 8.65e-01 ... (remaining 20397 not shown) Planarity restraints: 23760 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN 7 365 " 0.043 5.00e-02 4.00e+02 6.45e-02 6.65e+00 pdb=" N PRO 7 366 " -0.111 5.00e-02 4.00e+02 pdb=" CA PRO 7 366 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO 7 366 " 0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN J 365 " -0.043 5.00e-02 4.00e+02 6.45e-02 6.65e+00 pdb=" N PRO J 366 " 0.111 5.00e-02 4.00e+02 pdb=" CA PRO J 366 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO J 366 " -0.036 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN f 365 " 0.043 5.00e-02 4.00e+02 6.44e-02 6.63e+00 pdb=" N PRO f 366 " -0.111 5.00e-02 4.00e+02 pdb=" CA PRO f 366 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO f 366 " 0.036 5.00e-02 4.00e+02 ... (remaining 23757 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.81: 37387 2.81 - 3.33: 119861 3.33 - 3.85: 201393 3.85 - 4.38: 229138 4.38 - 4.90: 388848 Nonbonded interactions: 976627 Sorted by model distance: nonbonded pdb=" O TYR 8 7 " pdb=" OH TYR 8 11 " model vdw 2.282 2.440 nonbonded pdb=" O TYR K 7 " pdb=" OH TYR K 11 " model vdw 2.282 2.440 nonbonded pdb=" O TYR g 7 " pdb=" OH TYR g 11 " model vdw 2.282 2.440 nonbonded pdb=" O TYR S 7 " pdb=" OH TYR S 11 " model vdw 2.282 2.440 nonbonded pdb=" O TYR k 7 " pdb=" OH TYR k 11 " model vdw 2.282 2.440 ... (remaining 976622 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 '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' } ncs_group { reference = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain '9' selection = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' } 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: 0.530 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.070 Extract box with map and model: 7.560 Check model and map are aligned: 1.230 Set scattering table: 0.850 Process input model: 240.960 Find NCS groups from input model: 7.360 Set up NCS constraints: 1.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 262.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8519 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 : 0.002 0.024 133368 Z= 0.126 Angle : 0.663 7.111 182160 Z= 0.347 Chirality : 0.046 0.186 20400 Planarity : 0.006 0.064 23760 Dihedral : 12.117 79.146 47496 Min Nonbonded Distance : 2.282 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.37 % Favored : 87.63 % Rotamer: Outliers : 0.79 % Allowed : 9.17 % Favored : 90.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.33 % Twisted General : 0.30 % 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: -5.76 (0.05), residues: 16680 helix: -4.75 (0.03), residues: 4536 sheet: -3.45 (0.10), residues: 2040 loop : -3.61 (0.05), residues: 10104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP h 344 HIS 0.001 0.000 HIS T 324 PHE 0.012 0.001 PHE 5 407 TYR 0.020 0.001 TYR O 34 ARG 0.012 0.001 ARG M 253 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2866 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 2758 time to evaluate : 10.177 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 GLU cc_start: 0.8445 (mp0) cc_final: 0.7948 (mp0) REVERT: A 165 LEU cc_start: 0.8121 (OUTLIER) cc_final: 0.7534 (tt) REVERT: A 224 MET cc_start: 0.8257 (mpt) cc_final: 0.7757 (mpp) REVERT: A 321 GLN cc_start: 0.8972 (tp-100) cc_final: 0.8760 (tp-100) REVERT: B 13 GLU cc_start: 0.7110 (tm-30) cc_final: 0.6381 (tm-30) REVERT: B 14 GLU cc_start: 0.8224 (pt0) cc_final: 0.7958 (pt0) REVERT: B 23 SER cc_start: 0.7698 (m) cc_final: 0.7469 (p) REVERT: B 135 ASP cc_start: 0.8412 (t0) cc_final: 0.7930 (p0) REVERT: B 280 LYS cc_start: 0.9062 (mtmt) cc_final: 0.8622 (mtpp) REVERT: B 301 ASP cc_start: 0.7878 (t70) cc_final: 0.7597 (t0) REVERT: B 393 GLN cc_start: 0.8674 (pp30) cc_final: 0.8362 (pp30) REVERT: B 444 LYS cc_start: 0.8589 (ptpp) cc_final: 0.7995 (ptpt) REVERT: C 14 GLU cc_start: 0.8508 (mp0) cc_final: 0.8106 (mp0) REVERT: C 15 ASP cc_start: 0.8324 (t0) cc_final: 0.8032 (t0) REVERT: C 165 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.7906 (tt) REVERT: C 197 GLN cc_start: 0.8753 (mm-40) cc_final: 0.8499 (tp40) REVERT: C 273 GLU cc_start: 0.7533 (tm-30) cc_final: 0.7255 (tm-30) REVERT: C 297 GLN cc_start: 0.9021 (tt0) cc_final: 0.8648 (tt0) REVERT: C 315 LYS cc_start: 0.8639 (tmtm) cc_final: 0.8323 (tptt) REVERT: D 13 GLU cc_start: 0.7262 (tm-30) cc_final: 0.6963 (tm-30) REVERT: D 135 ASP cc_start: 0.8386 (t0) cc_final: 0.8071 (p0) REVERT: D 149 GLU cc_start: 0.9178 (pp20) cc_final: 0.8609 (pm20) REVERT: D 212 GLU cc_start: 0.8605 (pp20) cc_final: 0.8163 (pp20) REVERT: D 360 ILE cc_start: 0.9205 (pp) cc_final: 0.8979 (pt) REVERT: D 362 LYS cc_start: 0.9046 (tmmm) cc_final: 0.8810 (tmmt) REVERT: D 416 MET cc_start: 0.8176 (mtm) cc_final: 0.7852 (ttm) REVERT: E 14 GLU cc_start: 0.8316 (mp0) cc_final: 0.7928 (mp0) REVERT: E 15 ASP cc_start: 0.8671 (t0) cc_final: 0.8398 (t0) REVERT: E 165 LEU cc_start: 0.8148 (OUTLIER) cc_final: 0.7865 (tt) REVERT: E 273 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7330 (tm-30) REVERT: E 297 GLN cc_start: 0.9039 (tt0) cc_final: 0.8801 (tt0) REVERT: E 315 LYS cc_start: 0.8594 (tmtm) cc_final: 0.8224 (tptt) REVERT: F 13 GLU cc_start: 0.7369 (tm-30) cc_final: 0.6706 (tm-30) REVERT: F 20 MET cc_start: 0.8726 (ppp) cc_final: 0.8524 (ppp) REVERT: F 135 ASP cc_start: 0.8533 (t0) cc_final: 0.8316 (p0) REVERT: F 149 GLU cc_start: 0.9119 (pp20) cc_final: 0.8666 (pm20) REVERT: F 280 LYS cc_start: 0.9024 (mtmt) cc_final: 0.8454 (mtpt) REVERT: F 393 GLN cc_start: 0.8710 (pp30) cc_final: 0.8264 (pp30) REVERT: F 403 GLU cc_start: 0.8287 (pp20) cc_final: 0.8058 (pp20) REVERT: G 14 GLU cc_start: 0.8427 (mp0) cc_final: 0.8035 (mp0) REVERT: G 15 ASP cc_start: 0.8313 (t0) cc_final: 0.8077 (t0) REVERT: G 145 GLU cc_start: 0.8355 (pp20) cc_final: 0.8088 (pp20) REVERT: G 165 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.8185 (tt) REVERT: H 133 LYS cc_start: 0.9129 (ttpp) cc_final: 0.8817 (tttp) REVERT: H 354 ASP cc_start: 0.7954 (t70) cc_final: 0.7659 (t0) REVERT: H 385 ASP cc_start: 0.8659 (t70) cc_final: 0.8424 (t70) REVERT: H 393 GLN cc_start: 0.8613 (pp30) cc_final: 0.8193 (pp30) REVERT: H 444 LYS cc_start: 0.8842 (ptpp) cc_final: 0.8374 (pptt) REVERT: I 165 LEU cc_start: 0.8102 (OUTLIER) cc_final: 0.7775 (tt) REVERT: I 197 GLN cc_start: 0.8931 (mm-40) cc_final: 0.8636 (tp40) REVERT: I 224 MET cc_start: 0.8360 (mpt) cc_final: 0.7764 (mpp) REVERT: I 319 MET cc_start: 0.7922 (ptt) cc_final: 0.7660 (ptp) REVERT: I 321 GLN cc_start: 0.8921 (tp-100) cc_final: 0.8662 (tp-100) REVERT: I 322 GLU cc_start: 0.8350 (pp20) cc_final: 0.8133 (pm20) REVERT: J 13 GLU cc_start: 0.7151 (tm-30) cc_final: 0.6887 (tm-30) REVERT: J 280 LYS cc_start: 0.9157 (mtmt) cc_final: 0.8596 (mtmm) REVERT: J 354 ASP cc_start: 0.8446 (t70) cc_final: 0.8194 (t0) REVERT: J 393 GLN cc_start: 0.8623 (pp30) cc_final: 0.8234 (pp30) REVERT: J 416 MET cc_start: 0.8084 (mtm) cc_final: 0.7639 (mtp) REVERT: J 444 LYS cc_start: 0.8659 (ptpp) cc_final: 0.8421 (ptpp) REVERT: K 14 GLU cc_start: 0.8443 (mp0) cc_final: 0.8220 (mp0) REVERT: K 15 ASP cc_start: 0.8127 (t0) cc_final: 0.7899 (t70) REVERT: K 297 GLN cc_start: 0.9097 (tt0) cc_final: 0.8852 (tt0) REVERT: K 319 MET cc_start: 0.8047 (ptt) cc_final: 0.7685 (ptt) REVERT: K 321 GLN cc_start: 0.8949 (tp-100) cc_final: 0.8721 (tp-100) REVERT: L 13 GLU cc_start: 0.6990 (tm-30) cc_final: 0.6392 (tm-30) REVERT: L 133 LYS cc_start: 0.8923 (ttpp) cc_final: 0.8624 (tttp) REVERT: L 280 LYS cc_start: 0.9165 (mtmt) cc_final: 0.8770 (mtpt) REVERT: L 301 ASP cc_start: 0.8029 (t70) cc_final: 0.7609 (t0) REVERT: L 357 GLU cc_start: 0.8801 (pp20) cc_final: 0.8179 (pp20) REVERT: L 359 ASP cc_start: 0.8621 (m-30) cc_final: 0.8365 (m-30) REVERT: L 362 LYS cc_start: 0.8994 (tmmm) cc_final: 0.8767 (tmmt) REVERT: L 393 GLN cc_start: 0.8527 (pp30) cc_final: 0.8313 (pp30) REVERT: L 419 ASP cc_start: 0.8612 (p0) cc_final: 0.8280 (p0) REVERT: L 444 LYS cc_start: 0.8463 (ptpp) cc_final: 0.8223 (ptpt) REVERT: M 14 GLU cc_start: 0.8377 (mp0) cc_final: 0.8100 (mp0) REVERT: M 165 LEU cc_start: 0.8313 (OUTLIER) cc_final: 0.8087 (tt) REVERT: M 315 LYS cc_start: 0.8446 (tmtm) cc_final: 0.8209 (tptt) REVERT: N 13 GLU cc_start: 0.7068 (tm-30) cc_final: 0.6473 (tm-30) REVERT: N 135 ASP cc_start: 0.8309 (t0) cc_final: 0.8068 (p0) REVERT: N 280 LYS cc_start: 0.9090 (mtmt) cc_final: 0.8686 (mtpt) REVERT: N 361 LYS cc_start: 0.9372 (tmmm) cc_final: 0.9080 (ttpp) REVERT: N 390 ARG cc_start: 0.8853 (ttp-110) cc_final: 0.8515 (ttp-110) REVERT: N 393 GLN cc_start: 0.8679 (pp30) cc_final: 0.8318 (pp30) REVERT: N 444 LYS cc_start: 0.8671 (ptpp) cc_final: 0.8376 (ptpt) REVERT: O 165 LEU cc_start: 0.8373 (OUTLIER) cc_final: 0.8100 (tt) REVERT: O 224 MET cc_start: 0.8068 (mpt) cc_final: 0.7583 (mpp) REVERT: O 297 GLN cc_start: 0.9101 (tt0) cc_final: 0.8769 (tt0) REVERT: O 321 GLN cc_start: 0.8897 (tp-100) cc_final: 0.8671 (tp-100) REVERT: P 135 ASP cc_start: 0.8509 (t0) cc_final: 0.8001 (p0) REVERT: P 280 LYS cc_start: 0.8919 (mtmt) cc_final: 0.8448 (mtmt) REVERT: P 357 GLU cc_start: 0.8667 (pp20) cc_final: 0.8192 (pp20) REVERT: P 361 LYS cc_start: 0.9394 (tmmm) cc_final: 0.9150 (ttpp) REVERT: P 393 GLN cc_start: 0.8655 (pp30) cc_final: 0.8331 (pp30) REVERT: P 444 LYS cc_start: 0.8489 (ptpp) cc_final: 0.8092 (pptt) REVERT: Q 14 GLU cc_start: 0.8338 (mp0) cc_final: 0.8027 (mp0) REVERT: Q 15 ASP cc_start: 0.8130 (t0) cc_final: 0.7743 (t0) REVERT: Q 145 GLU cc_start: 0.8453 (pp20) cc_final: 0.8052 (pp20) REVERT: Q 197 GLN cc_start: 0.8819 (mm-40) cc_final: 0.8479 (mm-40) REVERT: Q 208 VAL cc_start: 0.7787 (OUTLIER) cc_final: 0.7552 (p) REVERT: Q 297 GLN cc_start: 0.9162 (tt0) cc_final: 0.8843 (tt0) REVERT: Q 303 ASN cc_start: 0.8500 (p0) cc_final: 0.8274 (p0) REVERT: R 13 GLU cc_start: 0.7014 (tm-30) cc_final: 0.6750 (tm-30) REVERT: R 135 ASP cc_start: 0.8568 (t0) cc_final: 0.8267 (p0) REVERT: R 280 LYS cc_start: 0.9070 (mtmt) cc_final: 0.8443 (mtmm) REVERT: R 393 GLN cc_start: 0.8521 (pp30) cc_final: 0.8169 (pp30) REVERT: R 416 MET cc_start: 0.7981 (mtm) cc_final: 0.7639 (mtp) REVERT: S 14 GLU cc_start: 0.8444 (mp0) cc_final: 0.8214 (mp0) REVERT: S 273 GLU cc_start: 0.7856 (tm-30) cc_final: 0.7648 (tm-30) REVERT: S 297 GLN cc_start: 0.9172 (tt0) cc_final: 0.8825 (tt0) REVERT: S 303 ASN cc_start: 0.8426 (p0) cc_final: 0.8198 (p0) REVERT: S 315 LYS cc_start: 0.8535 (tmtm) cc_final: 0.8177 (tptt) REVERT: T 13 GLU cc_start: 0.7143 (tm-30) cc_final: 0.6492 (tm-30) REVERT: T 14 GLU cc_start: 0.8225 (pt0) cc_final: 0.7969 (pt0) REVERT: T 133 LYS cc_start: 0.9146 (ttpp) cc_final: 0.8895 (tttp) REVERT: T 212 GLU cc_start: 0.8449 (pp20) cc_final: 0.8177 (pp20) REVERT: T 280 LYS cc_start: 0.9135 (mtmt) cc_final: 0.8701 (mtpt) REVERT: T 357 GLU cc_start: 0.8698 (pp20) cc_final: 0.8025 (pp20) REVERT: T 359 ASP cc_start: 0.8708 (m-30) cc_final: 0.8280 (m-30) REVERT: T 374 GLN cc_start: 0.8579 (tm-30) cc_final: 0.8363 (tm-30) REVERT: T 379 ARG cc_start: 0.8533 (ttp-170) cc_final: 0.8330 (ttm170) REVERT: T 390 ARG cc_start: 0.8988 (ttp-110) cc_final: 0.8786 (ttm170) REVERT: T 393 GLN cc_start: 0.8653 (pp30) cc_final: 0.8193 (pp30) REVERT: T 416 MET cc_start: 0.8469 (mtm) cc_final: 0.8170 (mtm) REVERT: T 419 ASP cc_start: 0.8673 (p0) cc_final: 0.8172 (p0) REVERT: T 420 GLU cc_start: 0.7998 (pm20) cc_final: 0.7707 (pm20) REVERT: U 197 GLN cc_start: 0.8750 (mm-40) cc_final: 0.8524 (mm-40) REVERT: U 224 MET cc_start: 0.8387 (mpt) cc_final: 0.7661 (mpp) REVERT: U 267 LEU cc_start: 0.9624 (mt) cc_final: 0.9375 (mm) REVERT: U 273 GLU cc_start: 0.7566 (tm-30) cc_final: 0.7341 (tm-30) REVERT: U 284 LYS cc_start: 0.9070 (tttm) cc_final: 0.8853 (ttpp) REVERT: U 297 GLN cc_start: 0.9062 (tt0) cc_final: 0.8787 (tt0) REVERT: U 315 LYS cc_start: 0.8650 (tmtm) cc_final: 0.8293 (tptt) REVERT: U 321 GLN cc_start: 0.8923 (tp-100) cc_final: 0.8676 (tp-100) REVERT: V 13 GLU cc_start: 0.6968 (tm-30) cc_final: 0.6251 (tm-30) REVERT: V 14 GLU cc_start: 0.8108 (pt0) cc_final: 0.7891 (pt0) REVERT: V 20 MET cc_start: 0.8473 (ppp) cc_final: 0.8168 (ppp) REVERT: V 149 GLU cc_start: 0.9134 (pp20) cc_final: 0.8916 (pp20) REVERT: V 212 GLU cc_start: 0.8260 (pp20) cc_final: 0.7952 (pp20) REVERT: V 280 LYS cc_start: 0.9080 (mtmt) cc_final: 0.8648 (mtmm) REVERT: V 301 ASP cc_start: 0.8047 (t70) cc_final: 0.7650 (t70) REVERT: V 357 GLU cc_start: 0.8729 (pp20) cc_final: 0.8470 (pp20) REVERT: V 359 ASP cc_start: 0.8544 (m-30) cc_final: 0.8303 (m-30) REVERT: V 361 LYS cc_start: 0.9316 (tmmm) cc_final: 0.9094 (ttpp) REVERT: V 390 ARG cc_start: 0.8826 (ttp-110) cc_final: 0.8583 (ttp-110) REVERT: V 393 GLN cc_start: 0.8603 (pp30) cc_final: 0.8223 (pp30) REVERT: V 416 MET cc_start: 0.8110 (mtm) cc_final: 0.7798 (ttm) REVERT: V 419 ASP cc_start: 0.8589 (p0) cc_final: 0.8283 (p0) REVERT: V 420 GLU cc_start: 0.8068 (pm20) cc_final: 0.7544 (pm20) REVERT: W 165 LEU cc_start: 0.8190 (OUTLIER) cc_final: 0.7928 (tt) REVERT: W 197 GLN cc_start: 0.8816 (mm-40) cc_final: 0.8383 (mm-40) REVERT: W 265 LYS cc_start: 0.9258 (tmmt) cc_final: 0.9000 (tppt) REVERT: X 20 MET cc_start: 0.8842 (ppp) cc_final: 0.8517 (ppp) REVERT: X 23 SER cc_start: 0.7859 (m) cc_final: 0.7614 (p) REVERT: X 135 ASP cc_start: 0.8153 (t0) cc_final: 0.7908 (p0) REVERT: X 149 GLU cc_start: 0.9195 (pp20) cc_final: 0.8441 (pm20) REVERT: X 280 LYS cc_start: 0.9004 (mtmt) cc_final: 0.8534 (mtpt) REVERT: X 361 LYS cc_start: 0.9405 (tmmm) cc_final: 0.9187 (ttpp) REVERT: X 393 GLN cc_start: 0.8473 (pp30) cc_final: 0.8155 (pp30) REVERT: X 416 MET cc_start: 0.8287 (mtm) cc_final: 0.8037 (mtm) REVERT: X 420 GLU cc_start: 0.8167 (pm20) cc_final: 0.7790 (pm20) REVERT: X 444 LYS cc_start: 0.8749 (ptpp) cc_final: 0.8294 (pptt) REVERT: Y 14 GLU cc_start: 0.8511 (mp0) cc_final: 0.8109 (mp0) REVERT: Y 15 ASP cc_start: 0.8322 (t0) cc_final: 0.8031 (t0) REVERT: Y 165 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7902 (tt) REVERT: Y 197 GLN cc_start: 0.8749 (mm-40) cc_final: 0.8498 (tp40) REVERT: Y 273 GLU cc_start: 0.7532 (tm-30) cc_final: 0.7258 (tm-30) REVERT: Y 297 GLN cc_start: 0.9023 (tt0) cc_final: 0.8646 (tt0) REVERT: Y 315 LYS cc_start: 0.8641 (tmtm) cc_final: 0.8328 (tptt) REVERT: Z 13 GLU cc_start: 0.7267 (tm-30) cc_final: 0.6989 (tm-30) REVERT: Z 135 ASP cc_start: 0.8385 (t0) cc_final: 0.8069 (p0) REVERT: Z 149 GLU cc_start: 0.9177 (pp20) cc_final: 0.8605 (pm20) REVERT: Z 212 GLU cc_start: 0.8606 (pp20) cc_final: 0.8162 (pp20) REVERT: Z 360 ILE cc_start: 0.9202 (pp) cc_final: 0.8973 (pt) REVERT: Z 362 LYS cc_start: 0.9043 (tmmm) cc_final: 0.8808 (tmmt) REVERT: Z 416 MET cc_start: 0.8170 (mtm) cc_final: 0.7848 (ttm) REVERT: 0 14 GLU cc_start: 0.8438 (mp0) cc_final: 0.7939 (mp0) REVERT: 0 165 LEU cc_start: 0.8131 (OUTLIER) cc_final: 0.7548 (tt) REVERT: 0 224 MET cc_start: 0.8251 (mpt) cc_final: 0.7756 (mpp) REVERT: 0 321 GLN cc_start: 0.8975 (tp-100) cc_final: 0.8766 (tp-100) REVERT: 1 13 GLU cc_start: 0.7104 (tm-30) cc_final: 0.6382 (tm-30) REVERT: 1 14 GLU cc_start: 0.8217 (pt0) cc_final: 0.7951 (pt0) REVERT: 1 23 SER cc_start: 0.7703 (m) cc_final: 0.7474 (p) REVERT: 1 135 ASP cc_start: 0.8411 (t0) cc_final: 0.7928 (p0) REVERT: 1 280 LYS cc_start: 0.9063 (mtmt) cc_final: 0.8628 (mtpp) REVERT: 1 301 ASP cc_start: 0.7886 (t70) cc_final: 0.7602 (t0) REVERT: 1 393 GLN cc_start: 0.8670 (pp30) cc_final: 0.8357 (pp30) REVERT: 1 444 LYS cc_start: 0.8589 (ptpp) cc_final: 0.7996 (ptpt) REVERT: 2 14 GLU cc_start: 0.8317 (mp0) cc_final: 0.7927 (mp0) REVERT: 2 15 ASP cc_start: 0.8674 (t0) cc_final: 0.8396 (t0) REVERT: 2 165 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7866 (tt) REVERT: 2 273 GLU cc_start: 0.7667 (tm-30) cc_final: 0.7333 (tm-30) REVERT: 2 297 GLN cc_start: 0.9037 (tt0) cc_final: 0.8798 (tt0) REVERT: 2 315 LYS cc_start: 0.8597 (tmtm) cc_final: 0.8225 (tptt) REVERT: 3 13 GLU cc_start: 0.7359 (tm-30) cc_final: 0.6698 (tm-30) REVERT: 3 20 MET cc_start: 0.8727 (ppp) cc_final: 0.8522 (ppp) REVERT: 3 135 ASP cc_start: 0.8530 (t0) cc_final: 0.8316 (p0) REVERT: 3 149 GLU cc_start: 0.9117 (pp20) cc_final: 0.8664 (pm20) REVERT: 3 280 LYS cc_start: 0.9021 (mtmt) cc_final: 0.8450 (mtpt) REVERT: 3 393 GLN cc_start: 0.8703 (pp30) cc_final: 0.8257 (pp30) REVERT: 3 403 GLU cc_start: 0.8286 (pp20) cc_final: 0.8054 (pp20) REVERT: 4 14 GLU cc_start: 0.8423 (mp0) cc_final: 0.8036 (mp0) REVERT: 4 15 ASP cc_start: 0.8315 (t0) cc_final: 0.8078 (t0) REVERT: 4 145 GLU cc_start: 0.8348 (pp20) cc_final: 0.8085 (pp20) REVERT: 4 165 LEU cc_start: 0.8473 (OUTLIER) cc_final: 0.8189 (tt) REVERT: 5 133 LYS cc_start: 0.9124 (ttpp) cc_final: 0.8812 (tttp) REVERT: 5 354 ASP cc_start: 0.7961 (t70) cc_final: 0.7659 (t0) REVERT: 5 385 ASP cc_start: 0.8651 (t70) cc_final: 0.8421 (t70) REVERT: 5 393 GLN cc_start: 0.8608 (pp30) cc_final: 0.8190 (pp30) REVERT: 5 444 LYS cc_start: 0.8843 (ptpp) cc_final: 0.8373 (pptt) REVERT: 6 165 LEU cc_start: 0.8100 (OUTLIER) cc_final: 0.7772 (tt) REVERT: 6 197 GLN cc_start: 0.8932 (mm-40) cc_final: 0.8638 (tp40) REVERT: 6 224 MET cc_start: 0.8357 (mpt) cc_final: 0.7764 (mpp) REVERT: 6 319 MET cc_start: 0.7923 (ptt) cc_final: 0.7664 (ptp) REVERT: 6 321 GLN cc_start: 0.8923 (tp-100) cc_final: 0.8665 (tp-100) REVERT: 6 322 GLU cc_start: 0.8350 (pp20) cc_final: 0.8137 (pm20) REVERT: 7 13 GLU cc_start: 0.7150 (tm-30) cc_final: 0.6885 (tm-30) REVERT: 7 280 LYS cc_start: 0.9158 (mtmt) cc_final: 0.8595 (mtmm) REVERT: 7 354 ASP cc_start: 0.8453 (t70) cc_final: 0.8199 (t0) REVERT: 7 393 GLN cc_start: 0.8629 (pp30) cc_final: 0.8237 (pp30) REVERT: 7 416 MET cc_start: 0.8085 (mtm) cc_final: 0.7640 (mtp) REVERT: 7 444 LYS cc_start: 0.8658 (ptpp) cc_final: 0.8420 (ptpp) REVERT: 8 14 GLU cc_start: 0.8446 (mp0) cc_final: 0.8227 (mp0) REVERT: 8 15 ASP cc_start: 0.8127 (t0) cc_final: 0.7909 (t70) REVERT: 8 297 GLN cc_start: 0.9098 (tt0) cc_final: 0.8851 (tt0) REVERT: 8 319 MET cc_start: 0.8058 (ptt) cc_final: 0.7698 (ptt) REVERT: 8 321 GLN cc_start: 0.8946 (tp-100) cc_final: 0.8717 (tp-100) REVERT: 9 13 GLU cc_start: 0.6993 (tm-30) cc_final: 0.6397 (tm-30) REVERT: 9 133 LYS cc_start: 0.8923 (ttpp) cc_final: 0.8625 (tttp) REVERT: 9 280 LYS cc_start: 0.9169 (mtmt) cc_final: 0.8775 (mtpt) REVERT: 9 301 ASP cc_start: 0.8024 (t70) cc_final: 0.7611 (t0) REVERT: 9 357 GLU cc_start: 0.8803 (pp20) cc_final: 0.8185 (pp20) REVERT: 9 359 ASP cc_start: 0.8621 (m-30) cc_final: 0.8368 (m-30) REVERT: 9 362 LYS cc_start: 0.8998 (tmmm) cc_final: 0.8772 (tmmt) REVERT: 9 393 GLN cc_start: 0.8527 (pp30) cc_final: 0.8315 (pp30) REVERT: 9 419 ASP cc_start: 0.8609 (p0) cc_final: 0.8275 (p0) REVERT: 9 444 LYS cc_start: 0.8461 (ptpp) cc_final: 0.8221 (ptpt) REVERT: a 14 GLU cc_start: 0.8385 (mp0) cc_final: 0.8101 (mp0) REVERT: a 165 LEU cc_start: 0.8314 (OUTLIER) cc_final: 0.8088 (tt) REVERT: a 315 LYS cc_start: 0.8452 (tmtm) cc_final: 0.8213 (tptt) REVERT: b 13 GLU cc_start: 0.7063 (tm-30) cc_final: 0.6471 (tm-30) REVERT: b 135 ASP cc_start: 0.8308 (t0) cc_final: 0.8067 (p0) REVERT: b 280 LYS cc_start: 0.9092 (mtmt) cc_final: 0.8692 (mtpt) REVERT: b 361 LYS cc_start: 0.9367 (tmmm) cc_final: 0.9075 (ttpp) REVERT: b 390 ARG cc_start: 0.8848 (ttp-110) cc_final: 0.8515 (ttp-110) REVERT: b 393 GLN cc_start: 0.8680 (pp30) cc_final: 0.8315 (pp30) REVERT: b 444 LYS cc_start: 0.8670 (ptpp) cc_final: 0.8371 (ptpt) REVERT: c 165 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8106 (tt) REVERT: c 224 MET cc_start: 0.8067 (mpt) cc_final: 0.7586 (mpp) REVERT: c 297 GLN cc_start: 0.9100 (tt0) cc_final: 0.8768 (tt0) REVERT: c 321 GLN cc_start: 0.8893 (tp-100) cc_final: 0.8674 (tp-100) REVERT: d 135 ASP cc_start: 0.8512 (t0) cc_final: 0.8001 (p0) REVERT: d 280 LYS cc_start: 0.8918 (mtmt) cc_final: 0.8452 (mtmt) REVERT: d 357 GLU cc_start: 0.8666 (pp20) cc_final: 0.8195 (pp20) REVERT: d 361 LYS cc_start: 0.9393 (tmmm) cc_final: 0.9145 (ttpp) REVERT: d 393 GLN cc_start: 0.8650 (pp30) cc_final: 0.8328 (pp30) REVERT: d 444 LYS cc_start: 0.8489 (ptpp) cc_final: 0.8093 (pptt) REVERT: e 14 GLU cc_start: 0.8334 (mp0) cc_final: 0.8029 (mp0) REVERT: e 15 ASP cc_start: 0.8128 (t0) cc_final: 0.7743 (t0) REVERT: e 145 GLU cc_start: 0.8458 (pp20) cc_final: 0.8056 (pp20) REVERT: e 197 GLN cc_start: 0.8819 (mm-40) cc_final: 0.8478 (mm-40) REVERT: e 208 VAL cc_start: 0.7773 (OUTLIER) cc_final: 0.7532 (p) REVERT: e 297 GLN cc_start: 0.9169 (tt0) cc_final: 0.8847 (tt0) REVERT: e 303 ASN cc_start: 0.8497 (p0) cc_final: 0.8270 (p0) REVERT: f 13 GLU cc_start: 0.7007 (tm-30) cc_final: 0.6744 (tm-30) REVERT: f 135 ASP cc_start: 0.8567 (t0) cc_final: 0.8264 (p0) REVERT: f 280 LYS cc_start: 0.9071 (mtmt) cc_final: 0.8443 (mtmm) REVERT: f 393 GLN cc_start: 0.8516 (pp30) cc_final: 0.8165 (pp30) REVERT: f 416 MET cc_start: 0.7981 (mtm) cc_final: 0.7636 (mtp) REVERT: g 14 GLU cc_start: 0.8447 (mp0) cc_final: 0.8215 (mp0) REVERT: g 273 GLU cc_start: 0.7864 (tm-30) cc_final: 0.7664 (tm-30) REVERT: g 297 GLN cc_start: 0.9171 (tt0) cc_final: 0.8823 (tt0) REVERT: g 303 ASN cc_start: 0.8428 (p0) cc_final: 0.8198 (p0) REVERT: g 315 LYS cc_start: 0.8531 (tmtm) cc_final: 0.8177 (tptt) REVERT: h 13 GLU cc_start: 0.7144 (tm-30) cc_final: 0.6493 (tm-30) REVERT: h 14 GLU cc_start: 0.8231 (pt0) cc_final: 0.7969 (pt0) REVERT: h 133 LYS cc_start: 0.9147 (ttpp) cc_final: 0.8896 (tttp) REVERT: h 212 GLU cc_start: 0.8445 (pp20) cc_final: 0.8175 (pp20) REVERT: h 280 LYS cc_start: 0.9135 (mtmt) cc_final: 0.8700 (mtpt) REVERT: h 357 GLU cc_start: 0.8700 (pp20) cc_final: 0.8030 (pp20) REVERT: h 359 ASP cc_start: 0.8707 (m-30) cc_final: 0.8282 (m-30) REVERT: h 374 GLN cc_start: 0.8582 (tm-30) cc_final: 0.8362 (tm-30) REVERT: h 379 ARG cc_start: 0.8533 (ttp-170) cc_final: 0.8326 (ttm170) REVERT: h 390 ARG cc_start: 0.8988 (ttp-110) cc_final: 0.8780 (ttm170) REVERT: h 393 GLN cc_start: 0.8655 (pp30) cc_final: 0.8190 (pp30) REVERT: h 416 MET cc_start: 0.8471 (mtm) cc_final: 0.8170 (mtm) REVERT: h 419 ASP cc_start: 0.8672 (p0) cc_final: 0.8172 (p0) REVERT: h 420 GLU cc_start: 0.8001 (pm20) cc_final: 0.7707 (pm20) REVERT: i 197 GLN cc_start: 0.8753 (mm-40) cc_final: 0.8526 (mm-40) REVERT: i 224 MET cc_start: 0.8382 (mpt) cc_final: 0.7659 (mpp) REVERT: i 267 LEU cc_start: 0.9623 (mt) cc_final: 0.9372 (mm) REVERT: i 273 GLU cc_start: 0.7554 (tm-30) cc_final: 0.7334 (tm-30) REVERT: i 284 LYS cc_start: 0.9076 (tttm) cc_final: 0.8858 (ttpp) REVERT: i 297 GLN cc_start: 0.9063 (tt0) cc_final: 0.8793 (tt0) REVERT: i 315 LYS cc_start: 0.8647 (tmtm) cc_final: 0.8288 (tptt) REVERT: i 321 GLN cc_start: 0.8927 (tp-100) cc_final: 0.8680 (tp-100) REVERT: j 13 GLU cc_start: 0.6976 (tm-30) cc_final: 0.6248 (tm-30) REVERT: j 14 GLU cc_start: 0.8103 (pt0) cc_final: 0.7887 (pt0) REVERT: j 20 MET cc_start: 0.8470 (ppp) cc_final: 0.8169 (ppp) REVERT: j 149 GLU cc_start: 0.9135 (pp20) cc_final: 0.8914 (pp20) REVERT: j 212 GLU cc_start: 0.8257 (pp20) cc_final: 0.7948 (pp20) REVERT: j 280 LYS cc_start: 0.9080 (mtmt) cc_final: 0.8651 (mtmm) REVERT: j 301 ASP cc_start: 0.8051 (t70) cc_final: 0.7653 (t70) REVERT: j 357 GLU cc_start: 0.8724 (pp20) cc_final: 0.8474 (pp20) REVERT: j 359 ASP cc_start: 0.8539 (m-30) cc_final: 0.8301 (m-30) REVERT: j 361 LYS cc_start: 0.9316 (tmmm) cc_final: 0.9092 (ttpp) REVERT: j 390 ARG cc_start: 0.8825 (ttp-110) cc_final: 0.8578 (ttp-110) REVERT: j 393 GLN cc_start: 0.8604 (pp30) cc_final: 0.8227 (pp30) REVERT: j 416 MET cc_start: 0.8109 (mtm) cc_final: 0.7801 (ttm) REVERT: j 419 ASP cc_start: 0.8594 (p0) cc_final: 0.8280 (p0) REVERT: j 420 GLU cc_start: 0.8071 (pm20) cc_final: 0.7547 (pm20) REVERT: k 165 LEU cc_start: 0.8188 (OUTLIER) cc_final: 0.7921 (tt) REVERT: k 197 GLN cc_start: 0.8817 (mm-40) cc_final: 0.8381 (mm-40) REVERT: k 265 LYS cc_start: 0.9260 (tmmt) cc_final: 0.9001 (tppt) REVERT: l 20 MET cc_start: 0.8836 (ppp) cc_final: 0.8512 (ppp) REVERT: l 23 SER cc_start: 0.7862 (m) cc_final: 0.7617 (p) REVERT: l 135 ASP cc_start: 0.8155 (t0) cc_final: 0.7909 (p0) REVERT: l 149 GLU cc_start: 0.9195 (pp20) cc_final: 0.8441 (pm20) REVERT: l 280 LYS cc_start: 0.9001 (mtmt) cc_final: 0.8530 (mtpt) REVERT: l 361 LYS cc_start: 0.9402 (tmmm) cc_final: 0.9184 (ttpp) REVERT: l 393 GLN cc_start: 0.8467 (pp30) cc_final: 0.8143 (pp30) REVERT: l 416 MET cc_start: 0.8291 (mtm) cc_final: 0.8038 (mtm) REVERT: l 420 GLU cc_start: 0.8171 (pm20) cc_final: 0.7792 (pm20) REVERT: l 444 LYS cc_start: 0.8746 (ptpp) cc_final: 0.8291 (pptt) outliers start: 108 outliers final: 12 residues processed: 2854 average time/residue: 1.1208 time to fit residues: 5501.5929 Evaluate side-chains 1756 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1726 time to evaluate : 10.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain C residue 165 LEU Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain E residue 165 LEU Chi-restraints excluded: chain G residue 165 LEU Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain I residue 165 LEU Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain M residue 165 LEU Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain O residue 165 LEU Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain W residue 165 LEU Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain 0 residue 165 LEU Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 4 residue 165 LEU Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 6 residue 165 LEU Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain a residue 165 LEU Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain c residue 165 LEU Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain k residue 165 LEU Chi-restraints excluded: chain k residue 208 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1398 optimal weight: 8.9990 chunk 1255 optimal weight: 0.6980 chunk 696 optimal weight: 8.9990 chunk 428 optimal weight: 20.0000 chunk 846 optimal weight: 10.0000 chunk 670 optimal weight: 9.9990 chunk 1297 optimal weight: 8.9990 chunk 502 optimal weight: 0.3980 chunk 789 optimal weight: 0.0020 chunk 966 optimal weight: 0.0070 chunk 1503 optimal weight: 30.0000 overall best weight: 2.0208 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 89 ASN ** A 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 321 GLN B 308 ASN ** B 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 320 ASN C 89 ASN C 196 ASN ** C 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 321 GLN D 308 ASN ** D 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 320 ASN E 89 ASN E 196 ASN ** E 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 312 GLN F 308 ASN F 320 ASN G 89 ASN G 197 GLN ** G 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 321 GLN G 325 ASN H 308 ASN H 320 ASN I 89 ASN I 196 ASN ** I 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 321 GLN ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 308 ASN J 320 ASN K 89 ASN K 196 ASN ** K 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 321 GLN ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 320 ASN M 89 ASN M 196 ASN M 197 GLN ** M 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 308 ASN N 320 ASN O 89 ASN O 196 ASN O 197 GLN ** O 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 312 GLN O 321 GLN P 308 ASN P 320 ASN Q 89 ASN Q 196 ASN ** Q 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 308 ASN ** R 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 320 ASN S 89 ASN S 196 ASN ** S 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 308 ASN ** T 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 320 ASN U 89 ASN U 196 ASN ** U 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 321 GLN V 308 ASN V 320 ASN W 23 ASN W 89 ASN W 196 ASN ** W 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 223 ASN ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 320 ASN Y 89 ASN Y 196 ASN ** Y 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 321 GLN Z 308 ASN ** Z 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 320 ASN 0 89 ASN ** 0 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 321 GLN 1 308 ASN ** 1 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 320 ASN 2 89 ASN 2 196 ASN ** 2 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 312 GLN 3 308 ASN 3 320 ASN 4 89 ASN 4 197 GLN ** 4 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 321 GLN 4 325 ASN 5 308 ASN 5 320 ASN 6 89 ASN 6 196 ASN ** 6 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 321 GLN ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 308 ASN 7 320 ASN 8 89 ASN 8 196 ASN ** 8 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 321 GLN ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 320 ASN a 89 ASN a 196 ASN a 197 GLN ** a 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 308 ASN b 320 ASN c 89 ASN c 196 ASN c 197 GLN ** c 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 312 GLN c 321 GLN d 308 ASN d 320 ASN e 89 ASN e 196 ASN ** e 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 308 ASN ** f 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 320 ASN g 89 ASN g 196 ASN ** g 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 308 ASN ** h 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 320 ASN i 89 ASN i 196 ASN ** i 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 321 GLN j 308 ASN j 320 ASN k 23 ASN k 89 ASN k 196 ASN ** k 217 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 223 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 320 ASN Total number of N/Q/H flips: 118 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8521 moved from start: 0.1755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 133368 Z= 0.177 Angle : 0.705 10.476 182160 Z= 0.356 Chirality : 0.047 0.203 20400 Planarity : 0.005 0.044 23760 Dihedral : 6.541 31.268 18214 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.29 % Favored : 90.71 % Rotamer: Outliers : 3.04 % Allowed : 12.44 % Favored : 84.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.33 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.98 (0.05), residues: 16680 helix: -3.46 (0.05), residues: 5112 sheet: -3.27 (0.10), residues: 2256 loop : -3.31 (0.05), residues: 9312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP b 344 HIS 0.008 0.001 HIS Z 180 PHE 0.033 0.001 PHE c 212 TYR 0.013 0.001 TYR 3 389 ARG 0.003 0.000 ARG C 282 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2354 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1938 time to evaluate : 10.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 GLU cc_start: 0.8362 (mp0) cc_final: 0.8138 (mp0) REVERT: A 260 GLU cc_start: 0.7978 (pt0) cc_final: 0.7548 (pt0) REVERT: A 297 GLN cc_start: 0.9095 (tt0) cc_final: 0.8720 (tt0) REVERT: A 315 LYS cc_start: 0.8727 (tptt) cc_final: 0.8487 (tptt) REVERT: A 321 GLN cc_start: 0.8597 (tp40) cc_final: 0.8380 (tp-100) REVERT: B 13 GLU cc_start: 0.7015 (tm-30) cc_final: 0.6528 (tm-30) REVERT: B 133 LYS cc_start: 0.8990 (ttpp) cc_final: 0.8386 (tttp) REVERT: B 301 ASP cc_start: 0.7927 (t70) cc_final: 0.7666 (t0) REVERT: B 343 ASP cc_start: 0.6654 (t0) cc_final: 0.5786 (t0) REVERT: B 344 TRP cc_start: 0.8469 (m-90) cc_final: 0.7970 (m-90) REVERT: B 444 LYS cc_start: 0.8566 (ptpp) cc_final: 0.8346 (ptpt) REVERT: C 15 ASP cc_start: 0.8320 (t0) cc_final: 0.7990 (t0) REVERT: C 142 LYS cc_start: 0.8743 (OUTLIER) cc_final: 0.7927 (pmmt) REVERT: C 197 GLN cc_start: 0.8889 (mm-40) cc_final: 0.8679 (tp40) REVERT: C 297 GLN cc_start: 0.9112 (tt0) cc_final: 0.8631 (tt0) REVERT: C 315 LYS cc_start: 0.8891 (tmtm) cc_final: 0.8689 (tptt) REVERT: C 323 GLU cc_start: 0.7970 (pm20) cc_final: 0.7508 (pm20) REVERT: C 329 MET cc_start: 0.7979 (ttt) cc_final: 0.7741 (ttt) REVERT: D 13 GLU cc_start: 0.7316 (tm-30) cc_final: 0.6963 (tm-30) REVERT: D 135 ASP cc_start: 0.8390 (t0) cc_final: 0.8011 (p0) REVERT: D 173 LEU cc_start: 0.9635 (pt) cc_final: 0.9380 (pp) REVERT: E 15 ASP cc_start: 0.8688 (t0) cc_final: 0.8460 (t0) REVERT: E 81 LYS cc_start: 0.9017 (tttp) cc_final: 0.8802 (tppt) REVERT: E 255 LEU cc_start: 0.9520 (OUTLIER) cc_final: 0.9301 (tp) REVERT: E 297 GLN cc_start: 0.9142 (tt0) cc_final: 0.8751 (tt0) REVERT: E 319 MET cc_start: 0.7934 (ptt) cc_final: 0.7573 (ptm) REVERT: F 20 MET cc_start: 0.8685 (ppp) cc_final: 0.8425 (ppp) REVERT: F 280 LYS cc_start: 0.8845 (mtmt) cc_final: 0.8588 (mtpt) REVERT: G 315 LYS cc_start: 0.8769 (tptt) cc_final: 0.8517 (tptt) REVERT: G 323 GLU cc_start: 0.7843 (pm20) cc_final: 0.7237 (pm20) REVERT: H 20 MET cc_start: 0.8995 (ppp) cc_final: 0.7798 (ppp) REVERT: H 444 LYS cc_start: 0.8905 (ptpp) cc_final: 0.8461 (pptt) REVERT: I 23 ASN cc_start: 0.8310 (m-40) cc_final: 0.7469 (p0) REVERT: I 224 MET cc_start: 0.8458 (mpt) cc_final: 0.7702 (mpp) REVERT: I 319 MET cc_start: 0.7680 (ptt) cc_final: 0.7314 (ptp) REVERT: J 13 GLU cc_start: 0.7270 (tm-30) cc_final: 0.6605 (tm-30) REVERT: J 149 GLU cc_start: 0.8943 (pp20) cc_final: 0.8553 (pm20) REVERT: J 212 GLU cc_start: 0.8376 (pp20) cc_final: 0.8053 (pp20) REVERT: J 280 LYS cc_start: 0.8968 (mtmt) cc_final: 0.8678 (mtmm) REVERT: J 354 ASP cc_start: 0.8468 (t70) cc_final: 0.8218 (t0) REVERT: J 416 MET cc_start: 0.8195 (mtm) cc_final: 0.7852 (ttp) REVERT: J 420 GLU cc_start: 0.8123 (pm20) cc_final: 0.7762 (pm20) REVERT: K 14 GLU cc_start: 0.8466 (mp0) cc_final: 0.8031 (mp0) REVERT: K 15 ASP cc_start: 0.8147 (t0) cc_final: 0.7902 (t70) REVERT: K 297 GLN cc_start: 0.9156 (tt0) cc_final: 0.8825 (tt0) REVERT: K 315 LYS cc_start: 0.8382 (tptt) cc_final: 0.8079 (tptt) REVERT: L 13 GLU cc_start: 0.7258 (tm-30) cc_final: 0.6803 (tm-30) REVERT: L 133 LYS cc_start: 0.8916 (ttpp) cc_final: 0.8496 (tttp) REVERT: L 343 ASP cc_start: 0.7269 (t0) cc_final: 0.6178 (t0) REVERT: L 344 TRP cc_start: 0.8420 (m-90) cc_final: 0.7799 (m-90) REVERT: L 357 GLU cc_start: 0.8792 (pp20) cc_final: 0.8371 (pp20) REVERT: L 362 LYS cc_start: 0.9180 (tmmm) cc_final: 0.8932 (tmmt) REVERT: L 381 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8680 (tm-30) REVERT: L 393 GLN cc_start: 0.8630 (pp30) cc_final: 0.8414 (pp30) REVERT: M 14 GLU cc_start: 0.8309 (mp0) cc_final: 0.7998 (mp0) REVERT: M 81 LYS cc_start: 0.9178 (tttp) cc_final: 0.8894 (tppt) REVERT: M 100 ILE cc_start: 0.9050 (mm) cc_final: 0.8751 (mm) REVERT: M 270 LEU cc_start: 0.9286 (tt) cc_final: 0.9051 (tt) REVERT: M 322 GLU cc_start: 0.8303 (pm20) cc_final: 0.7951 (pm20) REVERT: M 323 GLU cc_start: 0.7857 (pm20) cc_final: 0.7622 (pm20) REVERT: N 13 GLU cc_start: 0.7299 (tm-30) cc_final: 0.6797 (tm-30) REVERT: N 135 ASP cc_start: 0.8542 (t0) cc_final: 0.8263 (p0) REVERT: N 301 ASP cc_start: 0.8384 (t70) cc_final: 0.8005 (t70) REVERT: N 309 GLU cc_start: 0.8473 (pm20) cc_final: 0.8242 (pm20) REVERT: N 313 GLU cc_start: 0.8312 (tm-30) cc_final: 0.8076 (tm-30) REVERT: N 390 ARG cc_start: 0.9028 (ttp-110) cc_final: 0.8712 (ttp-110) REVERT: N 393 GLN cc_start: 0.8617 (pp30) cc_final: 0.8334 (pp30) REVERT: N 416 MET cc_start: 0.8058 (ttm) cc_final: 0.7697 (ttm) REVERT: N 444 LYS cc_start: 0.8638 (ptpp) cc_final: 0.8412 (ptpt) REVERT: O 224 MET cc_start: 0.7732 (mpt) cc_final: 0.7320 (mpp) REVERT: O 297 GLN cc_start: 0.9145 (tt0) cc_final: 0.8768 (tt0) REVERT: O 322 GLU cc_start: 0.8224 (pm20) cc_final: 0.7791 (pm20) REVERT: O 323 GLU cc_start: 0.7795 (pm20) cc_final: 0.7098 (pm20) REVERT: P 20 MET cc_start: 0.9161 (ppp) cc_final: 0.7929 (ppp) REVERT: P 42 GLU cc_start: 0.8713 (pm20) cc_final: 0.8494 (pm20) REVERT: P 135 ASP cc_start: 0.8504 (t0) cc_final: 0.8014 (p0) REVERT: P 149 GLU cc_start: 0.8945 (pp20) cc_final: 0.8485 (pm20) REVERT: P 313 GLU cc_start: 0.8399 (tm-30) cc_final: 0.8197 (tm-30) REVERT: P 393 GLN cc_start: 0.8772 (pp30) cc_final: 0.8488 (pp30) REVERT: P 420 GLU cc_start: 0.8009 (pm20) cc_final: 0.7604 (pm20) REVERT: P 444 LYS cc_start: 0.8556 (ptpp) cc_final: 0.8061 (pptt) REVERT: Q 15 ASP cc_start: 0.8144 (t0) cc_final: 0.7698 (t0) REVERT: Q 23 ASN cc_start: 0.8388 (m-40) cc_final: 0.7727 (p0) REVERT: Q 197 GLN cc_start: 0.8882 (mm-40) cc_final: 0.8622 (mm-40) REVERT: Q 284 LYS cc_start: 0.9307 (ttmm) cc_final: 0.9050 (ttmm) REVERT: Q 297 GLN cc_start: 0.9154 (tt0) cc_final: 0.8701 (tt0) REVERT: Q 307 ASP cc_start: 0.8117 (m-30) cc_final: 0.7838 (m-30) REVERT: Q 323 GLU cc_start: 0.7793 (pm20) cc_final: 0.7312 (pm20) REVERT: R 135 ASP cc_start: 0.8754 (t0) cc_final: 0.8333 (p0) REVERT: R 280 LYS cc_start: 0.8844 (mtmt) cc_final: 0.8452 (mtmm) REVERT: R 412 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8870 (tptm) REVERT: S 303 ASN cc_start: 0.8578 (p0) cc_final: 0.7610 (p0) REVERT: S 323 GLU cc_start: 0.7785 (pm20) cc_final: 0.7087 (pm20) REVERT: T 13 GLU cc_start: 0.7159 (tm-30) cc_final: 0.6619 (tm-30) REVERT: T 135 ASP cc_start: 0.8410 (t0) cc_final: 0.7905 (p0) REVERT: T 280 LYS cc_start: 0.8886 (mtmt) cc_final: 0.8668 (mtpp) REVERT: T 374 GLN cc_start: 0.8059 (tm-30) cc_final: 0.7847 (tm-30) REVERT: T 393 GLN cc_start: 0.8709 (pp30) cc_final: 0.8321 (pp30) REVERT: T 416 MET cc_start: 0.8428 (mtm) cc_final: 0.8066 (ttm) REVERT: U 100 ILE cc_start: 0.8996 (mm) cc_final: 0.8520 (mm) REVERT: U 197 GLN cc_start: 0.8978 (mm-40) cc_final: 0.8644 (mm-40) REVERT: U 267 LEU cc_start: 0.9616 (mt) cc_final: 0.9381 (mm) REVERT: U 284 LYS cc_start: 0.9242 (tttm) cc_final: 0.8964 (ttpp) REVERT: U 297 GLN cc_start: 0.9102 (tt0) cc_final: 0.8686 (tt0) REVERT: U 315 LYS cc_start: 0.8959 (tmtm) cc_final: 0.8544 (tptt) REVERT: V 13 GLU cc_start: 0.7414 (tm-30) cc_final: 0.6961 (tm-30) REVERT: V 280 LYS cc_start: 0.8954 (mtmt) cc_final: 0.8689 (mtmm) REVERT: V 357 GLU cc_start: 0.8904 (pp20) cc_final: 0.8583 (pp20) REVERT: V 359 ASP cc_start: 0.8550 (m-30) cc_final: 0.8303 (m-30) REVERT: V 390 ARG cc_start: 0.8988 (ttp-110) cc_final: 0.8570 (ttp-110) REVERT: W 14 GLU cc_start: 0.8502 (mp0) cc_final: 0.8294 (mp0) REVERT: W 15 ASP cc_start: 0.8626 (t0) cc_final: 0.8350 (t70) REVERT: W 100 ILE cc_start: 0.9185 (mm) cc_final: 0.8965 (mm) REVERT: W 147 MET cc_start: 0.8923 (mmm) cc_final: 0.8541 (mmm) REVERT: W 197 GLN cc_start: 0.8901 (mm-40) cc_final: 0.8514 (mm-40) REVERT: W 323 GLU cc_start: 0.7663 (pm20) cc_final: 0.6975 (pm20) REVERT: X 23 SER cc_start: 0.7560 (m) cc_final: 0.7154 (p) REVERT: X 135 ASP cc_start: 0.8227 (t0) cc_final: 0.7980 (p0) REVERT: X 280 LYS cc_start: 0.8793 (mtmt) cc_final: 0.8572 (mtpt) REVERT: X 357 GLU cc_start: 0.8831 (pp20) cc_final: 0.8325 (pp20) REVERT: X 393 GLN cc_start: 0.8739 (pp30) cc_final: 0.8438 (pp30) REVERT: X 444 LYS cc_start: 0.8804 (ptpp) cc_final: 0.8364 (pptt) REVERT: Y 15 ASP cc_start: 0.8316 (t0) cc_final: 0.7985 (t0) REVERT: Y 142 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.7918 (pmmt) REVERT: Y 197 GLN cc_start: 0.8886 (mm-40) cc_final: 0.8677 (tp40) REVERT: Y 297 GLN cc_start: 0.9111 (tt0) cc_final: 0.8626 (tt0) REVERT: Y 315 LYS cc_start: 0.8888 (tmtm) cc_final: 0.8683 (tptt) REVERT: Y 323 GLU cc_start: 0.7971 (pm20) cc_final: 0.7513 (pm20) REVERT: Y 329 MET cc_start: 0.7996 (ttt) cc_final: 0.7758 (ttt) REVERT: Z 13 GLU cc_start: 0.7333 (tm-30) cc_final: 0.6955 (tm-30) REVERT: Z 135 ASP cc_start: 0.8389 (t0) cc_final: 0.8009 (p0) REVERT: Z 173 LEU cc_start: 0.9638 (pt) cc_final: 0.9384 (pp) REVERT: 0 14 GLU cc_start: 0.8356 (mp0) cc_final: 0.8127 (mp0) REVERT: 0 297 GLN cc_start: 0.9098 (tt0) cc_final: 0.8720 (tt0) REVERT: 0 315 LYS cc_start: 0.8706 (tptt) cc_final: 0.8459 (tptt) REVERT: 0 321 GLN cc_start: 0.8649 (tp40) cc_final: 0.8423 (tp-100) REVERT: 1 13 GLU cc_start: 0.7019 (tm-30) cc_final: 0.6531 (tm-30) REVERT: 1 133 LYS cc_start: 0.8990 (ttpp) cc_final: 0.8385 (tttp) REVERT: 1 301 ASP cc_start: 0.7932 (t70) cc_final: 0.7675 (t0) REVERT: 1 343 ASP cc_start: 0.6650 (t0) cc_final: 0.5788 (t0) REVERT: 1 344 TRP cc_start: 0.8471 (m-90) cc_final: 0.7970 (m-90) REVERT: 1 444 LYS cc_start: 0.8564 (ptpp) cc_final: 0.8343 (ptpt) REVERT: 2 15 ASP cc_start: 0.8687 (t0) cc_final: 0.8459 (t0) REVERT: 2 81 LYS cc_start: 0.9015 (tttp) cc_final: 0.8803 (tppt) REVERT: 2 255 LEU cc_start: 0.9521 (OUTLIER) cc_final: 0.9305 (tp) REVERT: 2 297 GLN cc_start: 0.9140 (tt0) cc_final: 0.8754 (tt0) REVERT: 2 319 MET cc_start: 0.7929 (ptt) cc_final: 0.7563 (ptm) REVERT: 3 20 MET cc_start: 0.8686 (ppp) cc_final: 0.8427 (ppp) REVERT: 3 280 LYS cc_start: 0.8844 (mtmt) cc_final: 0.8589 (mtpt) REVERT: 4 315 LYS cc_start: 0.8776 (tptt) cc_final: 0.8519 (tptt) REVERT: 4 323 GLU cc_start: 0.7843 (pm20) cc_final: 0.7237 (pm20) REVERT: 5 20 MET cc_start: 0.8997 (ppp) cc_final: 0.7802 (ppp) REVERT: 5 444 LYS cc_start: 0.8906 (ptpp) cc_final: 0.8462 (pptt) REVERT: 6 23 ASN cc_start: 0.8310 (m-40) cc_final: 0.7468 (p0) REVERT: 6 224 MET cc_start: 0.8458 (mpt) cc_final: 0.7703 (mpp) REVERT: 6 319 MET cc_start: 0.7683 (ptt) cc_final: 0.7316 (ptp) REVERT: 7 13 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6609 (tm-30) REVERT: 7 149 GLU cc_start: 0.8947 (pp20) cc_final: 0.8556 (pm20) REVERT: 7 212 GLU cc_start: 0.8377 (pp20) cc_final: 0.8054 (pp20) REVERT: 7 280 LYS cc_start: 0.8971 (mtmt) cc_final: 0.8680 (mtmm) REVERT: 7 354 ASP cc_start: 0.8469 (t70) cc_final: 0.8215 (t0) REVERT: 7 416 MET cc_start: 0.8198 (mtm) cc_final: 0.7852 (ttp) REVERT: 7 420 GLU cc_start: 0.8123 (pm20) cc_final: 0.7760 (pm20) REVERT: 8 14 GLU cc_start: 0.8472 (mp0) cc_final: 0.8038 (mp0) REVERT: 8 15 ASP cc_start: 0.8146 (t0) cc_final: 0.7902 (t70) REVERT: 8 297 GLN cc_start: 0.9156 (tt0) cc_final: 0.8821 (tt0) REVERT: 8 315 LYS cc_start: 0.8386 (tptt) cc_final: 0.8085 (tptt) REVERT: 9 13 GLU cc_start: 0.7264 (tm-30) cc_final: 0.6808 (tm-30) REVERT: 9 133 LYS cc_start: 0.8917 (ttpp) cc_final: 0.8497 (tttp) REVERT: 9 343 ASP cc_start: 0.7275 (t0) cc_final: 0.6186 (t0) REVERT: 9 344 TRP cc_start: 0.8426 (m-90) cc_final: 0.7802 (m-90) REVERT: 9 357 GLU cc_start: 0.8791 (pp20) cc_final: 0.8374 (pp20) REVERT: 9 362 LYS cc_start: 0.9184 (tmmm) cc_final: 0.8937 (tmmt) REVERT: 9 381 GLN cc_start: 0.9048 (tm-30) cc_final: 0.8684 (tm-30) REVERT: 9 393 GLN cc_start: 0.8627 (pp30) cc_final: 0.8409 (pp30) REVERT: a 14 GLU cc_start: 0.8315 (mp0) cc_final: 0.8000 (mp0) REVERT: a 81 LYS cc_start: 0.9178 (tttp) cc_final: 0.8894 (tppt) REVERT: a 100 ILE cc_start: 0.9055 (mm) cc_final: 0.8755 (mm) REVERT: a 270 LEU cc_start: 0.9285 (tt) cc_final: 0.9051 (tt) REVERT: a 322 GLU cc_start: 0.8294 (pm20) cc_final: 0.7947 (pm20) REVERT: a 323 GLU cc_start: 0.7857 (pm20) cc_final: 0.7617 (pm20) REVERT: b 13 GLU cc_start: 0.7297 (tm-30) cc_final: 0.6794 (tm-30) REVERT: b 135 ASP cc_start: 0.8544 (t0) cc_final: 0.8265 (p0) REVERT: b 301 ASP cc_start: 0.8383 (t70) cc_final: 0.8003 (t70) REVERT: b 309 GLU cc_start: 0.8467 (pm20) cc_final: 0.8237 (pm20) REVERT: b 313 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8071 (tm-30) REVERT: b 390 ARG cc_start: 0.9035 (ttp-110) cc_final: 0.8706 (ttp-110) REVERT: b 393 GLN cc_start: 0.8618 (pp30) cc_final: 0.8337 (pp30) REVERT: b 416 MET cc_start: 0.8057 (ttm) cc_final: 0.7696 (ttm) REVERT: b 444 LYS cc_start: 0.8637 (ptpp) cc_final: 0.8412 (ptpt) REVERT: c 224 MET cc_start: 0.7737 (mpt) cc_final: 0.7320 (mpp) REVERT: c 297 GLN cc_start: 0.9144 (tt0) cc_final: 0.8767 (tt0) REVERT: c 322 GLU cc_start: 0.8225 (pm20) cc_final: 0.7787 (pm20) REVERT: c 323 GLU cc_start: 0.7795 (pm20) cc_final: 0.7099 (pm20) REVERT: d 20 MET cc_start: 0.9153 (ppp) cc_final: 0.7920 (ppp) REVERT: d 42 GLU cc_start: 0.8713 (pm20) cc_final: 0.8491 (pm20) REVERT: d 135 ASP cc_start: 0.8506 (t0) cc_final: 0.8014 (p0) REVERT: d 149 GLU cc_start: 0.8938 (pp20) cc_final: 0.8483 (pm20) REVERT: d 313 GLU cc_start: 0.8395 (tm-30) cc_final: 0.8193 (tm-30) REVERT: d 393 GLN cc_start: 0.8771 (pp30) cc_final: 0.8485 (pp30) REVERT: d 420 GLU cc_start: 0.8008 (pm20) cc_final: 0.7600 (pm20) REVERT: d 444 LYS cc_start: 0.8556 (ptpp) cc_final: 0.8062 (pptt) REVERT: e 15 ASP cc_start: 0.8144 (t0) cc_final: 0.7695 (t0) REVERT: e 23 ASN cc_start: 0.8393 (m-40) cc_final: 0.7732 (p0) REVERT: e 197 GLN cc_start: 0.8885 (mm-40) cc_final: 0.8622 (mm-40) REVERT: e 284 LYS cc_start: 0.9308 (ttmm) cc_final: 0.9047 (ttmm) REVERT: e 297 GLN cc_start: 0.9157 (tt0) cc_final: 0.8701 (tt0) REVERT: e 307 ASP cc_start: 0.8122 (m-30) cc_final: 0.7842 (m-30) REVERT: e 323 GLU cc_start: 0.7789 (pm20) cc_final: 0.7308 (pm20) REVERT: f 135 ASP cc_start: 0.8755 (t0) cc_final: 0.8333 (p0) REVERT: f 280 LYS cc_start: 0.8843 (mtmt) cc_final: 0.8452 (mtmm) REVERT: f 412 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8871 (tptm) REVERT: g 303 ASN cc_start: 0.8581 (p0) cc_final: 0.7609 (p0) REVERT: g 323 GLU cc_start: 0.7790 (pm20) cc_final: 0.7096 (pm20) REVERT: h 13 GLU cc_start: 0.7158 (tm-30) cc_final: 0.6620 (tm-30) REVERT: h 135 ASP cc_start: 0.8409 (t0) cc_final: 0.7903 (p0) REVERT: h 280 LYS cc_start: 0.8884 (mtmt) cc_final: 0.8666 (mtpp) REVERT: h 374 GLN cc_start: 0.8063 (tm-30) cc_final: 0.7850 (tm-30) REVERT: h 393 GLN cc_start: 0.8704 (pp30) cc_final: 0.8316 (pp30) REVERT: h 416 MET cc_start: 0.8426 (mtm) cc_final: 0.8065 (ttm) REVERT: i 100 ILE cc_start: 0.8998 (mm) cc_final: 0.8522 (mm) REVERT: i 197 GLN cc_start: 0.8977 (mm-40) cc_final: 0.8646 (mm-40) REVERT: i 267 LEU cc_start: 0.9616 (mt) cc_final: 0.9379 (mm) REVERT: i 284 LYS cc_start: 0.9241 (tttm) cc_final: 0.8966 (ttpp) REVERT: i 297 GLN cc_start: 0.9102 (tt0) cc_final: 0.8689 (tt0) REVERT: i 315 LYS cc_start: 0.8958 (tmtm) cc_final: 0.8542 (tptt) REVERT: j 13 GLU cc_start: 0.7421 (tm-30) cc_final: 0.6966 (tm-30) REVERT: j 280 LYS cc_start: 0.8957 (mtmt) cc_final: 0.8694 (mtmm) REVERT: j 357 GLU cc_start: 0.8901 (pp20) cc_final: 0.8584 (pp20) REVERT: j 359 ASP cc_start: 0.8550 (m-30) cc_final: 0.8306 (m-30) REVERT: j 390 ARG cc_start: 0.8987 (ttp-110) cc_final: 0.8567 (ttp-110) REVERT: k 14 GLU cc_start: 0.8497 (mp0) cc_final: 0.8289 (mp0) REVERT: k 15 ASP cc_start: 0.8635 (t0) cc_final: 0.8352 (t70) REVERT: k 100 ILE cc_start: 0.9182 (mm) cc_final: 0.8961 (mm) REVERT: k 147 MET cc_start: 0.8918 (mmm) cc_final: 0.8535 (mmm) REVERT: k 197 GLN cc_start: 0.8900 (mm-40) cc_final: 0.8508 (mm-40) REVERT: k 323 GLU cc_start: 0.7661 (pm20) cc_final: 0.6972 (pm20) REVERT: l 23 SER cc_start: 0.7565 (m) cc_final: 0.7159 (p) REVERT: l 135 ASP cc_start: 0.8228 (t0) cc_final: 0.7979 (p0) REVERT: l 280 LYS cc_start: 0.8787 (mtmt) cc_final: 0.8566 (mtpt) REVERT: l 357 GLU cc_start: 0.8830 (pp20) cc_final: 0.8326 (pp20) REVERT: l 393 GLN cc_start: 0.8733 (pp30) cc_final: 0.8427 (pp30) REVERT: l 444 LYS cc_start: 0.8804 (ptpp) cc_final: 0.8363 (pptt) outliers start: 416 outliers final: 138 residues processed: 2283 average time/residue: 1.0075 time to fit residues: 4115.8802 Evaluate side-chains 1730 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1586 time to evaluate : 10.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 222 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 224 MET Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 410 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 224 MET Chi-restraints excluded: chain E residue 255 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain F residue 446 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 333 ILE Chi-restraints excluded: chain J residue 408 VAL Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 252 VAL Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 412 LYS Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 408 VAL Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 224 MET Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 410 VAL Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 222 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 224 MET Chi-restraints excluded: chain 2 residue 255 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 3 residue 446 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 333 ILE Chi-restraints excluded: chain 7 residue 408 VAL Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 252 VAL Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 412 LYS Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 408 VAL Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain l residue 439 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 835 optimal weight: 20.0000 chunk 466 optimal weight: 20.0000 chunk 1251 optimal weight: 8.9990 chunk 1024 optimal weight: 10.0000 chunk 414 optimal weight: 50.0000 chunk 1506 optimal weight: 20.0000 chunk 1627 optimal weight: 30.0000 chunk 1341 optimal weight: 0.2980 chunk 1493 optimal weight: 0.5980 chunk 513 optimal weight: 9.9990 chunk 1208 optimal weight: 30.0000 overall best weight: 5.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 312 GLN A 325 ASN B 394 GLN ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 312 GLN E 23 ASN E 321 GLN E 325 ASN F 394 GLN G 197 GLN I 326 GLN ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 197 GLN ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 297 GLN M 312 GLN M 321 GLN M 325 ASN ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 197 GLN P 315 ASN Q 312 GLN ** R 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 312 GLN S 321 GLN S 325 ASN U 312 GLN V 394 GLN W 23 ASN W 223 ASN W 321 GLN W 325 ASN ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 312 GLN 0 312 GLN 0 325 ASN 1 394 GLN 2 23 ASN 2 321 GLN 2 325 ASN 3 394 GLN 4 197 GLN 6 325 ASN 6 326 GLN ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 197 GLN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 297 GLN a 312 GLN a 321 GLN a 325 ASN ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 197 GLN d 315 ASN e 312 GLN ** f 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 394 GLN g 312 GLN g 321 GLN g 325 ASN i 312 GLN j 394 GLN k 23 ASN k 223 ASN k 321 GLN k 325 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8591 moved from start: 0.2393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 133368 Z= 0.263 Angle : 0.710 10.492 182160 Z= 0.359 Chirality : 0.048 0.212 20400 Planarity : 0.004 0.039 23760 Dihedral : 6.051 30.746 18182 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.19 % Favored : 88.81 % Rotamer: Outliers : 3.43 % Allowed : 13.73 % Favored : 82.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.58 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.33 (0.06), residues: 16680 helix: -2.33 (0.06), residues: 5112 sheet: -3.40 (0.09), residues: 2544 loop : -3.10 (0.06), residues: 9024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP 3 344 HIS 0.004 0.001 HIS g 77 PHE 0.026 0.001 PHE I 212 TYR 0.016 0.001 TYR R 389 ARG 0.004 0.000 ARG B 285 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2038 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 1568 time to evaluate : 10.911 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: A 14 GLU cc_start: 0.8404 (mp0) cc_final: 0.7983 (mp0) REVERT: A 129 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8621 (pp) REVERT: A 297 GLN cc_start: 0.9184 (tt0) cc_final: 0.8813 (tt0) REVERT: A 315 LYS cc_start: 0.8883 (tptt) cc_final: 0.8613 (tptt) REVERT: B 13 GLU cc_start: 0.7229 (tm-30) cc_final: 0.6686 (tm-30) REVERT: B 301 ASP cc_start: 0.8259 (t70) cc_final: 0.7995 (t0) REVERT: C 15 ASP cc_start: 0.8314 (t0) cc_final: 0.8002 (t0) REVERT: C 152 THR cc_start: 0.9515 (OUTLIER) cc_final: 0.9263 (m) REVERT: C 297 GLN cc_start: 0.9230 (tt0) cc_final: 0.8702 (tt0) REVERT: C 315 LYS cc_start: 0.8992 (tmtm) cc_final: 0.8769 (tptt) REVERT: C 323 GLU cc_start: 0.7848 (pm20) cc_final: 0.7586 (pm20) REVERT: D 135 ASP cc_start: 0.8427 (t0) cc_final: 0.8093 (p0) REVERT: D 357 GLU cc_start: 0.8673 (pp20) cc_final: 0.8183 (pp20) REVERT: D 416 MET cc_start: 0.8408 (ttm) cc_final: 0.7984 (ttp) REVERT: E 15 ASP cc_start: 0.8714 (t0) cc_final: 0.8411 (t0) REVERT: E 147 MET cc_start: 0.8907 (mtp) cc_final: 0.8689 (mmm) REVERT: E 297 GLN cc_start: 0.9259 (tt0) cc_final: 0.8896 (tt0) REVERT: E 315 LYS cc_start: 0.8788 (tptt) cc_final: 0.8403 (tptt) REVERT: E 322 GLU cc_start: 0.8360 (pm20) cc_final: 0.7978 (pm20) REVERT: E 323 GLU cc_start: 0.7541 (pm20) cc_final: 0.7037 (pm20) REVERT: E 329 MET cc_start: 0.8181 (ttt) cc_final: 0.7973 (ttt) REVERT: F 13 GLU cc_start: 0.7489 (tm-30) cc_final: 0.6857 (tm-30) REVERT: F 20 MET cc_start: 0.8512 (ppp) cc_final: 0.8256 (ppp) REVERT: F 280 LYS cc_start: 0.8887 (mtmt) cc_final: 0.8558 (mtpt) REVERT: G 129 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8615 (pp) REVERT: G 300 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8785 (pp) REVERT: G 315 LYS cc_start: 0.8781 (tptt) cc_final: 0.8514 (tptt) REVERT: H 444 LYS cc_start: 0.9011 (ptpp) cc_final: 0.8498 (pptt) REVERT: I 23 ASN cc_start: 0.8354 (m-40) cc_final: 0.7516 (p0) REVERT: I 224 MET cc_start: 0.8433 (mpt) cc_final: 0.7744 (mpp) REVERT: J 13 GLU cc_start: 0.7306 (tm-30) cc_final: 0.6505 (tm-30) REVERT: J 280 LYS cc_start: 0.8973 (mtmt) cc_final: 0.8683 (mtmm) REVERT: J 354 ASP cc_start: 0.8424 (t70) cc_final: 0.8163 (t0) REVERT: J 416 MET cc_start: 0.8284 (mtm) cc_final: 0.7971 (ttp) REVERT: K 15 ASP cc_start: 0.8103 (t0) cc_final: 0.7878 (t70) REVERT: K 297 GLN cc_start: 0.9283 (tt0) cc_final: 0.8924 (tt0) REVERT: K 322 GLU cc_start: 0.8476 (pm20) cc_final: 0.7985 (pm20) REVERT: K 323 GLU cc_start: 0.7761 (pm20) cc_final: 0.7327 (pm20) REVERT: L 344 TRP cc_start: 0.8338 (m-10) cc_final: 0.7699 (m-10) REVERT: L 357 GLU cc_start: 0.8784 (pp20) cc_final: 0.8367 (pp20) REVERT: L 362 LYS cc_start: 0.9193 (tmmm) cc_final: 0.8902 (tmmt) REVERT: L 381 GLN cc_start: 0.9035 (tm-30) cc_final: 0.8764 (tm-30) REVERT: M 129 LEU cc_start: 0.8906 (OUTLIER) cc_final: 0.8701 (pp) REVERT: M 270 LEU cc_start: 0.9381 (tt) cc_final: 0.9046 (tt) REVERT: M 300 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8769 (pp) REVERT: M 322 GLU cc_start: 0.8139 (pm20) cc_final: 0.7636 (pm20) REVERT: M 323 GLU cc_start: 0.8057 (pm20) cc_final: 0.7651 (pm20) REVERT: N 135 ASP cc_start: 0.8625 (t0) cc_final: 0.8321 (p0) REVERT: N 301 ASP cc_start: 0.8532 (t70) cc_final: 0.8166 (t70) REVERT: N 367 MET cc_start: 0.8117 (ptp) cc_final: 0.7860 (ptp) REVERT: N 390 ARG cc_start: 0.8975 (ttp-110) cc_final: 0.8726 (ttp-110) REVERT: N 417 THR cc_start: 0.9323 (OUTLIER) cc_final: 0.8993 (p) REVERT: O 15 ASP cc_start: 0.8268 (t0) cc_final: 0.7968 (t70) REVERT: O 224 MET cc_start: 0.7849 (mpt) cc_final: 0.7306 (mpp) REVERT: O 297 GLN cc_start: 0.9290 (tt0) cc_final: 0.8859 (tt0) REVERT: O 326 GLN cc_start: 0.9035 (mt0) cc_final: 0.8823 (mt0) REVERT: P 20 MET cc_start: 0.9173 (ppp) cc_final: 0.8145 (ppp) REVERT: P 135 ASP cc_start: 0.8560 (t0) cc_final: 0.8053 (p0) REVERT: P 357 GLU cc_start: 0.8934 (pp20) cc_final: 0.8442 (pp20) REVERT: P 444 LYS cc_start: 0.8620 (ptpp) cc_final: 0.8068 (pptt) REVERT: Q 15 ASP cc_start: 0.8144 (t0) cc_final: 0.7730 (t0) REVERT: Q 23 ASN cc_start: 0.8371 (m-40) cc_final: 0.7612 (p0) REVERT: Q 284 LYS cc_start: 0.9254 (ttmm) cc_final: 0.8992 (ttmm) REVERT: Q 307 ASP cc_start: 0.8318 (m-30) cc_final: 0.8066 (m-30) REVERT: Q 322 GLU cc_start: 0.8236 (pm20) cc_final: 0.7931 (pm20) REVERT: Q 323 GLU cc_start: 0.7846 (pm20) cc_final: 0.7506 (pm20) REVERT: R 135 ASP cc_start: 0.8673 (t0) cc_final: 0.8293 (p0) REVERT: R 280 LYS cc_start: 0.8871 (mtmt) cc_final: 0.8512 (mtmm) REVERT: S 15 ASP cc_start: 0.8603 (t0) cc_final: 0.8390 (t70) REVERT: S 129 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8589 (pp) REVERT: S 323 GLU cc_start: 0.7836 (pm20) cc_final: 0.7364 (pm20) REVERT: T 135 ASP cc_start: 0.8583 (t0) cc_final: 0.8020 (p0) REVERT: T 357 GLU cc_start: 0.8842 (pp20) cc_final: 0.8303 (pp20) REVERT: T 359 ASP cc_start: 0.8927 (m-30) cc_final: 0.8685 (m-30) REVERT: T 374 GLN cc_start: 0.7765 (tm-30) cc_final: 0.7544 (tm-30) REVERT: T 408 VAL cc_start: 0.8772 (OUTLIER) cc_final: 0.8571 (p) REVERT: U 100 ILE cc_start: 0.9056 (mm) cc_final: 0.8634 (mm) REVERT: U 129 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8625 (pp) REVERT: U 197 GLN cc_start: 0.9187 (mm-40) cc_final: 0.8768 (mm-40) REVERT: U 224 MET cc_start: 0.8714 (mpt) cc_final: 0.7774 (mpp) REVERT: U 260 GLU cc_start: 0.7562 (pm20) cc_final: 0.7308 (pm20) REVERT: U 267 LEU cc_start: 0.9648 (mt) cc_final: 0.9440 (mm) REVERT: U 284 LYS cc_start: 0.9187 (tttm) cc_final: 0.8660 (ttpp) REVERT: U 300 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8860 (pp) REVERT: U 315 LYS cc_start: 0.9047 (tmtm) cc_final: 0.8794 (tptt) REVERT: V 357 GLU cc_start: 0.8825 (pp20) cc_final: 0.8461 (pp20) REVERT: W 14 GLU cc_start: 0.8594 (mp0) cc_final: 0.8348 (mm-30) REVERT: W 15 ASP cc_start: 0.8617 (t0) cc_final: 0.8373 (t70) REVERT: W 129 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8806 (pp) REVERT: W 197 GLN cc_start: 0.9058 (mm-40) cc_final: 0.8722 (mm-40) REVERT: W 300 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8815 (pp) REVERT: X 135 ASP cc_start: 0.8345 (t0) cc_final: 0.8064 (p0) REVERT: X 309 GLU cc_start: 0.8552 (pm20) cc_final: 0.8324 (pm20) REVERT: X 357 GLU cc_start: 0.8800 (pp20) cc_final: 0.8324 (pp20) REVERT: X 444 LYS cc_start: 0.8923 (ptpp) cc_final: 0.8367 (pptt) REVERT: Y 15 ASP cc_start: 0.8313 (t0) cc_final: 0.7999 (t0) REVERT: Y 152 THR cc_start: 0.9516 (OUTLIER) cc_final: 0.9264 (m) REVERT: Y 297 GLN cc_start: 0.9233 (tt0) cc_final: 0.8695 (tt0) REVERT: Y 315 LYS cc_start: 0.8988 (tmtm) cc_final: 0.8763 (tptt) REVERT: Y 323 GLU cc_start: 0.7847 (pm20) cc_final: 0.7588 (pm20) REVERT: Z 135 ASP cc_start: 0.8429 (t0) cc_final: 0.8093 (p0) REVERT: Z 357 GLU cc_start: 0.8671 (pp20) cc_final: 0.8183 (pp20) REVERT: Z 416 MET cc_start: 0.8409 (ttm) cc_final: 0.7983 (ttp) REVERT: 0 14 GLU cc_start: 0.8396 (mp0) cc_final: 0.7976 (mp0) REVERT: 0 129 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8618 (pp) REVERT: 0 297 GLN cc_start: 0.9185 (tt0) cc_final: 0.8817 (tt0) REVERT: 0 315 LYS cc_start: 0.8878 (tptt) cc_final: 0.8605 (tptt) REVERT: 1 13 GLU cc_start: 0.7225 (tm-30) cc_final: 0.6685 (tm-30) REVERT: 1 301 ASP cc_start: 0.8262 (t70) cc_final: 0.8003 (t0) REVERT: 2 15 ASP cc_start: 0.8717 (t0) cc_final: 0.8412 (t0) REVERT: 2 147 MET cc_start: 0.8906 (mtp) cc_final: 0.8687 (mmm) REVERT: 2 297 GLN cc_start: 0.9259 (tt0) cc_final: 0.8893 (tt0) REVERT: 2 315 LYS cc_start: 0.8785 (tptt) cc_final: 0.8399 (tptt) REVERT: 2 322 GLU cc_start: 0.8371 (pm20) cc_final: 0.7988 (pm20) REVERT: 2 323 GLU cc_start: 0.7546 (pm20) cc_final: 0.7039 (pm20) REVERT: 2 329 MET cc_start: 0.8181 (ttt) cc_final: 0.7973 (ttt) REVERT: 3 13 GLU cc_start: 0.7483 (tm-30) cc_final: 0.6848 (tm-30) REVERT: 3 20 MET cc_start: 0.8513 (ppp) cc_final: 0.8253 (ppp) REVERT: 3 280 LYS cc_start: 0.8887 (mtmt) cc_final: 0.8559 (mtpt) REVERT: 4 129 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8620 (pp) REVERT: 4 300 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8785 (pp) REVERT: 4 315 LYS cc_start: 0.8784 (tptt) cc_final: 0.8519 (tptt) REVERT: 5 444 LYS cc_start: 0.9011 (ptpp) cc_final: 0.8498 (pptt) REVERT: 6 23 ASN cc_start: 0.8354 (m-40) cc_final: 0.7518 (p0) REVERT: 6 224 MET cc_start: 0.8434 (mpt) cc_final: 0.7746 (mpp) REVERT: 7 13 GLU cc_start: 0.7310 (tm-30) cc_final: 0.6506 (tm-30) REVERT: 7 280 LYS cc_start: 0.8976 (mtmt) cc_final: 0.8680 (mtmm) REVERT: 7 354 ASP cc_start: 0.8422 (t70) cc_final: 0.8162 (t0) REVERT: 7 416 MET cc_start: 0.8284 (mtm) cc_final: 0.7967 (ttp) REVERT: 8 15 ASP cc_start: 0.8098 (t0) cc_final: 0.7877 (t70) REVERT: 8 297 GLN cc_start: 0.9283 (tt0) cc_final: 0.8924 (tt0) REVERT: 8 322 GLU cc_start: 0.8474 (pm20) cc_final: 0.7982 (pm20) REVERT: 8 323 GLU cc_start: 0.7763 (pm20) cc_final: 0.7328 (pm20) REVERT: 9 344 TRP cc_start: 0.8340 (m-10) cc_final: 0.7697 (m-10) REVERT: 9 357 GLU cc_start: 0.8786 (pp20) cc_final: 0.8363 (pp20) REVERT: 9 362 LYS cc_start: 0.9195 (tmmm) cc_final: 0.8904 (tmmt) REVERT: 9 381 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8731 (tm-30) REVERT: a 129 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8699 (pp) REVERT: a 270 LEU cc_start: 0.9380 (tt) cc_final: 0.9044 (tt) REVERT: a 300 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8768 (pp) REVERT: a 322 GLU cc_start: 0.8130 (pm20) cc_final: 0.7629 (pm20) REVERT: a 323 GLU cc_start: 0.8063 (pm20) cc_final: 0.7646 (pm20) REVERT: b 135 ASP cc_start: 0.8626 (t0) cc_final: 0.8321 (p0) REVERT: b 301 ASP cc_start: 0.8530 (t70) cc_final: 0.8165 (t70) REVERT: b 367 MET cc_start: 0.8109 (ptp) cc_final: 0.7853 (ptp) REVERT: b 390 ARG cc_start: 0.8980 (ttp-110) cc_final: 0.8722 (ttp-110) REVERT: b 417 THR cc_start: 0.9321 (OUTLIER) cc_final: 0.8991 (p) REVERT: c 15 ASP cc_start: 0.8266 (t0) cc_final: 0.7965 (t70) REVERT: c 224 MET cc_start: 0.7847 (mpt) cc_final: 0.7314 (mpp) REVERT: c 297 GLN cc_start: 0.9289 (tt0) cc_final: 0.8856 (tt0) REVERT: c 326 GLN cc_start: 0.9036 (mt0) cc_final: 0.8823 (mt0) REVERT: d 20 MET cc_start: 0.9166 (ppp) cc_final: 0.8137 (ppp) REVERT: d 135 ASP cc_start: 0.8560 (t0) cc_final: 0.8052 (p0) REVERT: d 357 GLU cc_start: 0.8928 (pp20) cc_final: 0.8440 (pp20) REVERT: d 444 LYS cc_start: 0.8620 (ptpp) cc_final: 0.8068 (pptt) REVERT: e 15 ASP cc_start: 0.8144 (t0) cc_final: 0.7729 (t0) REVERT: e 23 ASN cc_start: 0.8379 (m-40) cc_final: 0.7621 (p0) REVERT: e 284 LYS cc_start: 0.9256 (ttmm) cc_final: 0.8989 (ttmm) REVERT: e 307 ASP cc_start: 0.8319 (m-30) cc_final: 0.8070 (m-30) REVERT: e 322 GLU cc_start: 0.8241 (pm20) cc_final: 0.7928 (pm20) REVERT: e 323 GLU cc_start: 0.7844 (pm20) cc_final: 0.7506 (pm20) REVERT: f 135 ASP cc_start: 0.8672 (t0) cc_final: 0.8291 (p0) REVERT: f 280 LYS cc_start: 0.8870 (mtmt) cc_final: 0.8510 (mtmm) REVERT: g 15 ASP cc_start: 0.8606 (t0) cc_final: 0.8396 (t70) REVERT: g 129 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8586 (pp) REVERT: g 323 GLU cc_start: 0.7840 (pm20) cc_final: 0.7370 (pm20) REVERT: h 135 ASP cc_start: 0.8585 (t0) cc_final: 0.8020 (p0) REVERT: h 357 GLU cc_start: 0.8842 (pp20) cc_final: 0.8307 (pp20) REVERT: h 359 ASP cc_start: 0.8928 (m-30) cc_final: 0.8684 (m-30) REVERT: h 374 GLN cc_start: 0.7768 (tm-30) cc_final: 0.7545 (tm-30) REVERT: i 100 ILE cc_start: 0.9049 (mm) cc_final: 0.8626 (mm) REVERT: i 129 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8625 (pp) REVERT: i 197 GLN cc_start: 0.9184 (mm-40) cc_final: 0.8769 (mm-40) REVERT: i 224 MET cc_start: 0.8715 (mpt) cc_final: 0.7775 (mpp) REVERT: i 260 GLU cc_start: 0.7546 (pm20) cc_final: 0.7290 (pm20) REVERT: i 267 LEU cc_start: 0.9647 (mt) cc_final: 0.9437 (mm) REVERT: i 284 LYS cc_start: 0.9188 (tttm) cc_final: 0.8668 (ttpp) REVERT: i 300 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8861 (pp) REVERT: i 315 LYS cc_start: 0.9048 (tmtm) cc_final: 0.8794 (tptt) REVERT: j 357 GLU cc_start: 0.8829 (pp20) cc_final: 0.8462 (pp20) REVERT: k 14 GLU cc_start: 0.8595 (mp0) cc_final: 0.8350 (mm-30) REVERT: k 15 ASP cc_start: 0.8625 (t0) cc_final: 0.8379 (t70) REVERT: k 129 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8804 (pp) REVERT: k 197 GLN cc_start: 0.9057 (mm-40) cc_final: 0.8720 (mm-40) REVERT: k 300 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8815 (pp) REVERT: l 135 ASP cc_start: 0.8345 (t0) cc_final: 0.8064 (p0) REVERT: l 309 GLU cc_start: 0.8554 (pm20) cc_final: 0.8326 (pm20) REVERT: l 357 GLU cc_start: 0.8802 (pp20) cc_final: 0.8324 (pp20) REVERT: l 444 LYS cc_start: 0.8924 (ptpp) cc_final: 0.8366 (pptt) outliers start: 470 outliers final: 233 residues processed: 1959 average time/residue: 0.9622 time to fit residues: 3405.4258 Evaluate side-chains 1706 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 1448 time to evaluate : 10.544 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 410 VAL Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 340 ASP Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 410 VAL Chi-restraints excluded: chain F residue 446 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 333 ILE Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 439 GLU Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 333 ILE Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 385 ASP Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 432 MET Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 5 THR Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 330 ILE Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 408 VAL Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 303 ASN Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 410 VAL Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 410 VAL Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 333 ILE Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 340 ASP Chi-restraints excluded: chain 3 residue 349 VAL Chi-restraints excluded: chain 3 residue 410 VAL Chi-restraints excluded: chain 3 residue 446 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 333 ILE Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 304 THR Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 129 LEU Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 300 LEU Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 439 GLU Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 333 ILE Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 385 ASP Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 432 MET Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 5 THR Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 330 ILE Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 303 ASN Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain k residue 330 ILE Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 39 LEU Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 410 VAL Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1488 optimal weight: 3.9990 chunk 1132 optimal weight: 5.9990 chunk 781 optimal weight: 30.0000 chunk 166 optimal weight: 5.9990 chunk 718 optimal weight: 5.9990 chunk 1011 optimal weight: 10.0000 chunk 1511 optimal weight: 1.9990 chunk 1600 optimal weight: 5.9990 chunk 789 optimal weight: 20.0000 chunk 1432 optimal weight: 20.0000 chunk 431 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 197 GLN ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 325 ASN E 23 ASN G 23 ASN G 312 GLN I 312 GLN I 325 ASN ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 312 GLN ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 ASN O 197 GLN ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 325 ASN ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 23 ASN Y 197 GLN ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 325 ASN 2 23 ASN 4 23 ASN 4 312 GLN 6 312 GLN ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 312 GLN ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 23 ASN c 197 GLN ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 325 ASN ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 312 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8589 moved from start: 0.2743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 133368 Z= 0.222 Angle : 0.688 10.746 182160 Z= 0.344 Chirality : 0.048 0.214 20400 Planarity : 0.004 0.069 23760 Dihedral : 5.808 28.801 18182 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.31 % Favored : 89.69 % Rotamer: Outliers : 3.98 % Allowed : 14.79 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.91 (0.06), residues: 16680 helix: -1.72 (0.07), residues: 5112 sheet: -3.11 (0.10), residues: 2256 loop : -3.06 (0.06), residues: 9312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP d 344 HIS 0.003 0.001 HIS 6 292 PHE 0.024 0.001 PHE I 212 TYR 0.016 0.001 TYR B 389 ARG 0.003 0.000 ARG B 285 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2165 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 546 poor density : 1619 time to evaluate : 10.609 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 129 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8622 (pp) REVERT: A 224 MET cc_start: 0.8829 (mpp) cc_final: 0.8528 (mpp) REVERT: A 270 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9111 (tt) REVERT: A 315 LYS cc_start: 0.8718 (tptt) cc_final: 0.8474 (tptt) REVERT: A 346 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9054 (pp) REVERT: B 13 GLU cc_start: 0.7292 (tm-30) cc_final: 0.6838 (tm-30) REVERT: B 301 ASP cc_start: 0.8253 (t70) cc_final: 0.8002 (t0) REVERT: B 357 GLU cc_start: 0.8782 (pp20) cc_final: 0.8349 (pp20) REVERT: C 15 ASP cc_start: 0.8330 (t0) cc_final: 0.7997 (t0) REVERT: C 152 THR cc_start: 0.9522 (OUTLIER) cc_final: 0.9291 (m) REVERT: C 197 GLN cc_start: 0.9141 (mm-40) cc_final: 0.8883 (tp40) REVERT: C 270 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.9133 (tt) REVERT: C 323 GLU cc_start: 0.7940 (pm20) cc_final: 0.7652 (pm20) REVERT: D 135 ASP cc_start: 0.8392 (t0) cc_final: 0.8121 (p0) REVERT: D 149 GLU cc_start: 0.9084 (pp20) cc_final: 0.8553 (pm20) REVERT: D 357 GLU cc_start: 0.8702 (pp20) cc_final: 0.8241 (pp20) REVERT: D 362 LYS cc_start: 0.9138 (tmmt) cc_final: 0.8906 (tmmt) REVERT: D 416 MET cc_start: 0.8446 (ttm) cc_final: 0.8007 (ttp) REVERT: E 15 ASP cc_start: 0.8715 (t0) cc_final: 0.8384 (t0) REVERT: E 81 LYS cc_start: 0.9040 (tttp) cc_final: 0.8829 (tppt) REVERT: E 222 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7764 (mm) REVERT: E 322 GLU cc_start: 0.8337 (pm20) cc_final: 0.7499 (pm20) REVERT: E 323 GLU cc_start: 0.7612 (pm20) cc_final: 0.6923 (pm20) REVERT: F 13 GLU cc_start: 0.7505 (tm-30) cc_final: 0.6613 (tm-30) REVERT: F 280 LYS cc_start: 0.8940 (mtmt) cc_final: 0.8608 (mtpt) REVERT: F 314 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8581 (mm) REVERT: F 367 MET cc_start: 0.7875 (ptp) cc_final: 0.7515 (ptp) REVERT: F 381 GLN cc_start: 0.9052 (tm-30) cc_final: 0.8850 (tt0) REVERT: G 129 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8556 (pp) REVERT: G 300 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8787 (pp) REVERT: G 315 LYS cc_start: 0.8623 (tptt) cc_final: 0.8226 (tptt) REVERT: G 346 LEU cc_start: 0.9348 (OUTLIER) cc_final: 0.9138 (pp) REVERT: H 444 LYS cc_start: 0.9013 (ptpp) cc_final: 0.8487 (pptt) REVERT: I 23 ASN cc_start: 0.8362 (m-40) cc_final: 0.7459 (p0) REVERT: I 142 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8076 (pmmt) REVERT: I 222 LEU cc_start: 0.7660 (OUTLIER) cc_final: 0.7089 (mm) REVERT: I 224 MET cc_start: 0.8425 (mpt) cc_final: 0.7656 (mpp) REVERT: I 322 GLU cc_start: 0.8157 (pm20) cc_final: 0.7872 (pm20) REVERT: I 323 GLU cc_start: 0.7733 (pm20) cc_final: 0.7522 (pm20) REVERT: J 13 GLU cc_start: 0.7308 (tm-30) cc_final: 0.6477 (tm-30) REVERT: J 309 GLU cc_start: 0.8289 (pm20) cc_final: 0.8067 (pm20) REVERT: J 314 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8679 (mm) REVERT: K 270 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.8900 (tp) REVERT: K 297 GLN cc_start: 0.9306 (tt0) cc_final: 0.8926 (tt0) REVERT: L 11 TYR cc_start: 0.8581 (m-80) cc_final: 0.8217 (m-10) REVERT: L 344 TRP cc_start: 0.8305 (m-10) cc_final: 0.7591 (m-10) REVERT: L 357 GLU cc_start: 0.8746 (pp20) cc_final: 0.8356 (pp20) REVERT: L 362 LYS cc_start: 0.9179 (tmmm) cc_final: 0.8899 (tmmt) REVERT: L 381 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8725 (tm-30) REVERT: M 100 ILE cc_start: 0.8963 (mm) cc_final: 0.8667 (mm) REVERT: M 129 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8674 (pp) REVERT: M 270 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9030 (tt) REVERT: M 322 GLU cc_start: 0.7908 (pm20) cc_final: 0.7267 (pm20) REVERT: M 323 GLU cc_start: 0.8110 (pm20) cc_final: 0.7235 (pm20) REVERT: N 135 ASP cc_start: 0.8514 (t0) cc_final: 0.8266 (p0) REVERT: N 357 GLU cc_start: 0.8791 (pp20) cc_final: 0.8413 (pp20) REVERT: O 224 MET cc_start: 0.7802 (mpt) cc_final: 0.7210 (mpp) REVERT: O 270 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.9095 (tt) REVERT: O 297 GLN cc_start: 0.9314 (tt0) cc_final: 0.8846 (tt0) REVERT: P 20 MET cc_start: 0.9001 (ppp) cc_final: 0.8462 (ppp) REVERT: P 135 ASP cc_start: 0.8585 (t0) cc_final: 0.8112 (p0) REVERT: P 357 GLU cc_start: 0.8862 (pp20) cc_final: 0.8339 (pp20) REVERT: P 444 LYS cc_start: 0.8631 (ptpp) cc_final: 0.8100 (pptt) REVERT: Q 15 ASP cc_start: 0.8208 (t0) cc_final: 0.7739 (t0) REVERT: Q 23 ASN cc_start: 0.8299 (m-40) cc_final: 0.7610 (p0) REVERT: Q 315 LYS cc_start: 0.8697 (tptt) cc_final: 0.8345 (tptm) REVERT: Q 322 GLU cc_start: 0.8239 (pm20) cc_final: 0.7813 (pm20) REVERT: Q 323 GLU cc_start: 0.7747 (pm20) cc_final: 0.7228 (pm20) REVERT: R 20 MET cc_start: 0.8699 (ppp) cc_final: 0.8062 (ppp) REVERT: R 135 ASP cc_start: 0.8717 (t0) cc_final: 0.8342 (p0) REVERT: R 280 LYS cc_start: 0.8888 (mtmt) cc_final: 0.8559 (mtmm) REVERT: R 357 GLU cc_start: 0.8625 (pp20) cc_final: 0.8060 (pp20) REVERT: S 129 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8642 (pp) REVERT: S 188 ARG cc_start: 0.8459 (ptm160) cc_final: 0.8222 (ptp90) REVERT: S 222 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7461 (mm) REVERT: S 315 LYS cc_start: 0.8733 (tptt) cc_final: 0.8349 (tppt) REVERT: S 322 GLU cc_start: 0.8341 (pm20) cc_final: 0.7930 (pm20) REVERT: S 323 GLU cc_start: 0.7883 (pm20) cc_final: 0.7425 (pm20) REVERT: T 20 MET cc_start: 0.8967 (ppp) cc_final: 0.8330 (ppp) REVERT: T 135 ASP cc_start: 0.8576 (t0) cc_final: 0.8001 (p0) REVERT: T 314 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8249 (mm) REVERT: T 357 GLU cc_start: 0.8819 (pp20) cc_final: 0.8281 (pp20) REVERT: T 374 GLN cc_start: 0.7655 (tm-30) cc_final: 0.7450 (tm-30) REVERT: T 378 LYS cc_start: 0.8847 (tmmt) cc_final: 0.8640 (tmmt) REVERT: T 381 GLN cc_start: 0.8878 (tm-30) cc_final: 0.8663 (tt0) REVERT: T 408 VAL cc_start: 0.8785 (OUTLIER) cc_final: 0.8500 (p) REVERT: U 100 ILE cc_start: 0.9030 (mm) cc_final: 0.8589 (mm) REVERT: U 129 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8695 (pp) REVERT: U 197 GLN cc_start: 0.9262 (mm-40) cc_final: 0.8913 (mm-40) REVERT: U 224 MET cc_start: 0.8730 (mpt) cc_final: 0.7735 (mpp) REVERT: U 270 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9010 (tt) REVERT: U 284 LYS cc_start: 0.9082 (tttm) cc_final: 0.8828 (ttpp) REVERT: U 300 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8760 (pp) REVERT: U 315 LYS cc_start: 0.9194 (tmtm) cc_final: 0.8659 (tptt) REVERT: V 357 GLU cc_start: 0.8763 (pp20) cc_final: 0.8354 (pp20) REVERT: W 14 GLU cc_start: 0.8627 (mp0) cc_final: 0.8226 (mm-30) REVERT: W 129 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8798 (pp) REVERT: W 197 GLN cc_start: 0.9060 (mm-40) cc_final: 0.8704 (mm-40) REVERT: W 270 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9136 (tt) REVERT: W 300 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8793 (pp) REVERT: X 31 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9205 (pt) REVERT: X 135 ASP cc_start: 0.8346 (t0) cc_final: 0.8106 (p0) REVERT: X 357 GLU cc_start: 0.8781 (pp20) cc_final: 0.8266 (pp20) REVERT: X 374 GLN cc_start: 0.7767 (tm-30) cc_final: 0.7508 (tm-30) REVERT: X 444 LYS cc_start: 0.8889 (ptpp) cc_final: 0.8370 (pptt) REVERT: Y 15 ASP cc_start: 0.8328 (t0) cc_final: 0.7989 (t0) REVERT: Y 152 THR cc_start: 0.9522 (OUTLIER) cc_final: 0.9292 (m) REVERT: Y 197 GLN cc_start: 0.9137 (mm-40) cc_final: 0.8878 (tp40) REVERT: Y 270 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9127 (tt) REVERT: Y 323 GLU cc_start: 0.7936 (pm20) cc_final: 0.7645 (pm20) REVERT: Z 135 ASP cc_start: 0.8393 (t0) cc_final: 0.8121 (p0) REVERT: Z 149 GLU cc_start: 0.9078 (pp20) cc_final: 0.8549 (pm20) REVERT: Z 357 GLU cc_start: 0.8698 (pp20) cc_final: 0.8239 (pp20) REVERT: Z 362 LYS cc_start: 0.9143 (tmmt) cc_final: 0.8914 (tmmt) REVERT: Z 416 MET cc_start: 0.8447 (ttm) cc_final: 0.8004 (ttp) REVERT: 0 129 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8617 (pp) REVERT: 0 224 MET cc_start: 0.8828 (mpp) cc_final: 0.8521 (mpp) REVERT: 0 270 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9109 (tt) REVERT: 0 315 LYS cc_start: 0.8727 (tptt) cc_final: 0.8497 (tptt) REVERT: 0 346 LEU cc_start: 0.9340 (OUTLIER) cc_final: 0.9058 (pp) REVERT: 1 13 GLU cc_start: 0.7290 (tm-30) cc_final: 0.6834 (tm-30) REVERT: 1 301 ASP cc_start: 0.8256 (t70) cc_final: 0.8009 (t0) REVERT: 1 357 GLU cc_start: 0.8783 (pp20) cc_final: 0.8350 (pp20) REVERT: 2 15 ASP cc_start: 0.8714 (t0) cc_final: 0.8380 (t0) REVERT: 2 81 LYS cc_start: 0.9038 (tttp) cc_final: 0.8828 (tppt) REVERT: 2 222 LEU cc_start: 0.8029 (OUTLIER) cc_final: 0.7765 (mm) REVERT: 2 322 GLU cc_start: 0.8343 (pm20) cc_final: 0.7504 (pm20) REVERT: 2 323 GLU cc_start: 0.7618 (pm20) cc_final: 0.6926 (pm20) REVERT: 3 13 GLU cc_start: 0.7503 (tm-30) cc_final: 0.6607 (tm-30) REVERT: 3 280 LYS cc_start: 0.8941 (mtmt) cc_final: 0.8610 (mtpt) REVERT: 3 314 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8578 (mm) REVERT: 3 367 MET cc_start: 0.7874 (ptp) cc_final: 0.7510 (ptp) REVERT: 4 129 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8559 (pp) REVERT: 4 300 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8785 (pp) REVERT: 4 315 LYS cc_start: 0.8627 (tptt) cc_final: 0.8227 (tptt) REVERT: 4 346 LEU cc_start: 0.9346 (OUTLIER) cc_final: 0.9134 (pp) REVERT: 5 444 LYS cc_start: 0.9013 (ptpp) cc_final: 0.8487 (pptt) REVERT: 6 23 ASN cc_start: 0.8363 (m-40) cc_final: 0.7458 (p0) REVERT: 6 142 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8075 (pmmt) REVERT: 6 222 LEU cc_start: 0.7658 (OUTLIER) cc_final: 0.7091 (mm) REVERT: 6 224 MET cc_start: 0.8421 (mpt) cc_final: 0.7654 (mpp) REVERT: 6 322 GLU cc_start: 0.8159 (pm20) cc_final: 0.7873 (pm20) REVERT: 6 323 GLU cc_start: 0.7735 (pm20) cc_final: 0.7520 (pm20) REVERT: 7 13 GLU cc_start: 0.7311 (tm-30) cc_final: 0.6477 (tm-30) REVERT: 7 309 GLU cc_start: 0.8290 (pm20) cc_final: 0.8069 (pm20) REVERT: 7 314 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8676 (mm) REVERT: 8 270 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.8898 (tp) REVERT: 8 297 GLN cc_start: 0.9304 (tt0) cc_final: 0.8923 (tt0) REVERT: 9 11 TYR cc_start: 0.8579 (m-80) cc_final: 0.8219 (m-10) REVERT: 9 344 TRP cc_start: 0.8312 (m-10) cc_final: 0.7589 (m-10) REVERT: 9 357 GLU cc_start: 0.8748 (pp20) cc_final: 0.8359 (pp20) REVERT: 9 362 LYS cc_start: 0.9178 (tmmm) cc_final: 0.8894 (tmmt) REVERT: 9 381 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8724 (tm-30) REVERT: a 100 ILE cc_start: 0.8970 (mm) cc_final: 0.8675 (mm) REVERT: a 129 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8672 (pp) REVERT: a 270 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9029 (tt) REVERT: a 322 GLU cc_start: 0.7908 (pm20) cc_final: 0.7262 (pm20) REVERT: a 323 GLU cc_start: 0.8104 (pm20) cc_final: 0.7232 (pm20) REVERT: b 135 ASP cc_start: 0.8513 (t0) cc_final: 0.8265 (p0) REVERT: b 357 GLU cc_start: 0.8788 (pp20) cc_final: 0.8410 (pp20) REVERT: c 224 MET cc_start: 0.7802 (mpt) cc_final: 0.7217 (mpp) REVERT: c 270 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9096 (tt) REVERT: c 297 GLN cc_start: 0.9313 (tt0) cc_final: 0.8843 (tt0) REVERT: d 20 MET cc_start: 0.8996 (ppp) cc_final: 0.8458 (ppp) REVERT: d 135 ASP cc_start: 0.8586 (t0) cc_final: 0.8110 (p0) REVERT: d 357 GLU cc_start: 0.8853 (pp20) cc_final: 0.8335 (pp20) REVERT: d 444 LYS cc_start: 0.8630 (ptpp) cc_final: 0.8101 (pptt) REVERT: e 15 ASP cc_start: 0.8206 (t0) cc_final: 0.7735 (t0) REVERT: e 23 ASN cc_start: 0.8303 (m-40) cc_final: 0.7615 (p0) REVERT: e 315 LYS cc_start: 0.8700 (tptt) cc_final: 0.8346 (tptm) REVERT: e 322 GLU cc_start: 0.8239 (pm20) cc_final: 0.7817 (pm20) REVERT: e 323 GLU cc_start: 0.7748 (pm20) cc_final: 0.7228 (pm20) REVERT: f 20 MET cc_start: 0.8707 (ppp) cc_final: 0.8068 (ppp) REVERT: f 135 ASP cc_start: 0.8716 (t0) cc_final: 0.8342 (p0) REVERT: f 280 LYS cc_start: 0.8883 (mtmt) cc_final: 0.8552 (mtmm) REVERT: f 357 GLU cc_start: 0.8627 (pp20) cc_final: 0.8064 (pp20) REVERT: f 381 GLN cc_start: 0.8850 (tm-30) cc_final: 0.8528 (tm-30) REVERT: g 129 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8636 (pp) REVERT: g 188 ARG cc_start: 0.8456 (ptm160) cc_final: 0.8219 (ptp90) REVERT: g 222 LEU cc_start: 0.8254 (OUTLIER) cc_final: 0.7460 (mm) REVERT: g 315 LYS cc_start: 0.8735 (tptt) cc_final: 0.8347 (tppt) REVERT: g 322 GLU cc_start: 0.8337 (pm20) cc_final: 0.7927 (pm20) REVERT: g 323 GLU cc_start: 0.7897 (pm20) cc_final: 0.7437 (pm20) REVERT: h 20 MET cc_start: 0.8967 (ppp) cc_final: 0.8332 (ppp) REVERT: h 314 LEU cc_start: 0.8736 (OUTLIER) cc_final: 0.8253 (mm) REVERT: h 357 GLU cc_start: 0.8820 (pp20) cc_final: 0.8288 (pp20) REVERT: h 378 LYS cc_start: 0.8851 (tmmt) cc_final: 0.8637 (tmmt) REVERT: i 100 ILE cc_start: 0.9032 (mm) cc_final: 0.8594 (mm) REVERT: i 129 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8693 (pp) REVERT: i 197 GLN cc_start: 0.9259 (mm-40) cc_final: 0.8914 (mm-40) REVERT: i 224 MET cc_start: 0.8730 (mpt) cc_final: 0.7739 (mpp) REVERT: i 270 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.9006 (tt) REVERT: i 284 LYS cc_start: 0.9088 (tttm) cc_final: 0.8834 (ttpp) REVERT: i 300 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8761 (pp) REVERT: i 315 LYS cc_start: 0.9191 (tmtm) cc_final: 0.8654 (tptt) REVERT: j 357 GLU cc_start: 0.8762 (pp20) cc_final: 0.8348 (pp20) REVERT: k 14 GLU cc_start: 0.8628 (mp0) cc_final: 0.8229 (mm-30) REVERT: k 129 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8797 (pp) REVERT: k 197 GLN cc_start: 0.9059 (mm-40) cc_final: 0.8702 (mm-40) REVERT: k 270 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9137 (tt) REVERT: k 300 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8794 (pp) REVERT: k 326 GLN cc_start: 0.8988 (mt0) cc_final: 0.8772 (mt0) REVERT: l 31 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9203 (pt) REVERT: l 135 ASP cc_start: 0.8346 (t0) cc_final: 0.8106 (p0) REVERT: l 357 GLU cc_start: 0.8773 (pp20) cc_final: 0.8262 (pp20) REVERT: l 374 GLN cc_start: 0.7768 (tm-30) cc_final: 0.7507 (tm-30) REVERT: l 444 LYS cc_start: 0.8890 (ptpp) cc_final: 0.8369 (pptt) outliers start: 546 outliers final: 297 residues processed: 2085 average time/residue: 0.9515 time to fit residues: 3595.8394 Evaluate side-chains 1798 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1446 time to evaluate : 10.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 255 LEU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 410 VAL Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 446 THR Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain F residue 410 VAL Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 304 THR Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 432 MET Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 255 LEU Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 439 GLU Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 333 ILE Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 432 MET Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 300 LEU Chi-restraints excluded: chain Q residue 333 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 408 VAL Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 303 ASN Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 410 VAL Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 255 LEU Chi-restraints excluded: chain Y residue 270 LEU Chi-restraints excluded: chain Y residue 304 THR Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 410 VAL Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain Z residue 446 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 222 LEU Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 3 residue 410 VAL Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 129 LEU Chi-restraints excluded: chain 6 residue 142 LYS Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 304 THR Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 432 MET Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 255 LEU Chi-restraints excluded: chain 8 residue 270 LEU Chi-restraints excluded: chain 8 residue 304 THR Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 129 LEU Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 313 VAL Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 439 GLU Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 333 ILE Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 300 LEU Chi-restraints excluded: chain e residue 333 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 303 ASN Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 39 LEU Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 410 VAL Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1333 optimal weight: 20.0000 chunk 908 optimal weight: 6.9990 chunk 23 optimal weight: 6.9990 chunk 1191 optimal weight: 6.9990 chunk 660 optimal weight: 20.0000 chunk 1365 optimal weight: 40.0000 chunk 1106 optimal weight: 20.0000 chunk 1 optimal weight: 30.0000 chunk 817 optimal weight: 0.0670 chunk 1436 optimal weight: 6.9990 chunk 403 optimal weight: 9.9990 overall best weight: 5.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 325 ASN ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 297 GLN ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 ASN ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 23 ASN ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 312 GLN ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 23 ASN 2 23 ASN ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 325 ASN ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 297 GLN ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 23 ASN ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8608 moved from start: 0.2999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 133368 Z= 0.245 Angle : 0.699 11.113 182160 Z= 0.348 Chirality : 0.048 0.218 20400 Planarity : 0.004 0.070 23760 Dihedral : 5.659 31.392 18182 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.26 % Favored : 88.74 % Rotamer: Outliers : 4.48 % Allowed : 15.19 % Favored : 80.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.68 (0.06), residues: 16680 helix: -1.31 (0.07), residues: 5112 sheet: -3.30 (0.09), residues: 2544 loop : -2.93 (0.06), residues: 9024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP R 344 HIS 0.003 0.001 HIS Y 292 PHE 0.022 0.001 PHE I 212 TYR 0.017 0.001 TYR 1 389 ARG 0.003 0.000 ARG B 285 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2140 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 1526 time to evaluate : 10.606 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: A 129 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8720 (pp) REVERT: A 270 LEU cc_start: 0.9364 (OUTLIER) cc_final: 0.9141 (tt) REVERT: A 319 MET cc_start: 0.7502 (ptm) cc_final: 0.7300 (ptm) REVERT: A 322 GLU cc_start: 0.8414 (pm20) cc_final: 0.7787 (pm20) REVERT: A 323 GLU cc_start: 0.7697 (pm20) cc_final: 0.7018 (pm20) REVERT: A 346 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9105 (pp) REVERT: B 13 GLU cc_start: 0.7354 (tm-30) cc_final: 0.6897 (tm-30) REVERT: B 301 ASP cc_start: 0.8358 (t70) cc_final: 0.8151 (t0) REVERT: B 357 GLU cc_start: 0.8752 (pp20) cc_final: 0.8392 (pp20) REVERT: C 15 ASP cc_start: 0.8326 (t0) cc_final: 0.7984 (t0) REVERT: C 152 THR cc_start: 0.9527 (OUTLIER) cc_final: 0.9296 (m) REVERT: C 270 LEU cc_start: 0.9370 (OUTLIER) cc_final: 0.9149 (tt) REVERT: C 315 LYS cc_start: 0.8852 (tptt) cc_final: 0.8605 (tptt) REVERT: C 322 GLU cc_start: 0.8317 (pm20) cc_final: 0.7754 (pm20) REVERT: C 323 GLU cc_start: 0.7947 (pm20) cc_final: 0.7532 (pm20) REVERT: D 135 ASP cc_start: 0.8406 (t0) cc_final: 0.8135 (p0) REVERT: D 314 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8667 (mm) REVERT: D 357 GLU cc_start: 0.8697 (pp20) cc_final: 0.8177 (pp20) REVERT: D 416 MET cc_start: 0.8481 (ttm) cc_final: 0.8078 (ttp) REVERT: D 428 ILE cc_start: 0.9449 (OUTLIER) cc_final: 0.9168 (mm) REVERT: E 15 ASP cc_start: 0.8708 (t0) cc_final: 0.8378 (t0) REVERT: E 81 LYS cc_start: 0.9061 (tttp) cc_final: 0.8836 (tppt) REVERT: E 297 GLN cc_start: 0.9314 (tt0) cc_final: 0.8900 (tt0) REVERT: F 13 GLU cc_start: 0.7425 (tm-30) cc_final: 0.6637 (tm-30) REVERT: F 314 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8646 (mm) REVERT: G 129 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8551 (pp) REVERT: G 300 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8812 (pp) REVERT: G 315 LYS cc_start: 0.8669 (tptt) cc_final: 0.8257 (tptt) REVERT: G 346 LEU cc_start: 0.9377 (OUTLIER) cc_final: 0.9170 (pp) REVERT: H 444 LYS cc_start: 0.9047 (ptpp) cc_final: 0.8462 (pptt) REVERT: I 23 ASN cc_start: 0.8337 (m-40) cc_final: 0.7438 (p0) REVERT: I 222 LEU cc_start: 0.7623 (OUTLIER) cc_final: 0.7057 (mm) REVERT: I 224 MET cc_start: 0.8527 (mpt) cc_final: 0.7776 (mpp) REVERT: J 13 GLU cc_start: 0.7288 (tm-30) cc_final: 0.6477 (tm-30) REVERT: J 309 GLU cc_start: 0.8267 (pm20) cc_final: 0.7989 (pm20) REVERT: J 416 MET cc_start: 0.8168 (ttp) cc_final: 0.7950 (ttp) REVERT: J 428 ILE cc_start: 0.9485 (OUTLIER) cc_final: 0.9191 (mm) REVERT: K 224 MET cc_start: 0.8937 (mtm) cc_final: 0.8529 (mtm) REVERT: K 270 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.8896 (tp) REVERT: K 297 GLN cc_start: 0.9317 (tt0) cc_final: 0.8898 (tt0) REVERT: L 344 TRP cc_start: 0.8354 (m-10) cc_final: 0.7579 (m-10) REVERT: L 357 GLU cc_start: 0.8743 (pp20) cc_final: 0.8368 (pp20) REVERT: L 362 LYS cc_start: 0.9165 (tmmm) cc_final: 0.8896 (tmmt) REVERT: L 381 GLN cc_start: 0.9042 (tm-30) cc_final: 0.8721 (tm-30) REVERT: M 100 ILE cc_start: 0.8994 (mm) cc_final: 0.8715 (mm) REVERT: M 129 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8722 (pp) REVERT: M 270 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.8955 (tt) REVERT: N 135 ASP cc_start: 0.8534 (t0) cc_final: 0.8295 (p0) REVERT: N 301 ASP cc_start: 0.8640 (t70) cc_final: 0.8287 (t70) REVERT: O 224 MET cc_start: 0.7938 (mpt) cc_final: 0.7337 (mpp) REVERT: O 270 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9098 (tt) REVERT: O 297 GLN cc_start: 0.9261 (tt0) cc_final: 0.8761 (tt0) REVERT: P 135 ASP cc_start: 0.8597 (t0) cc_final: 0.8128 (p0) REVERT: P 357 GLU cc_start: 0.8841 (pp20) cc_final: 0.8357 (pp20) REVERT: P 444 LYS cc_start: 0.8759 (ptpp) cc_final: 0.8242 (pptt) REVERT: Q 15 ASP cc_start: 0.8225 (t0) cc_final: 0.7756 (t0) REVERT: Q 23 ASN cc_start: 0.8265 (m-40) cc_final: 0.7607 (p0) REVERT: Q 222 LEU cc_start: 0.7682 (OUTLIER) cc_final: 0.7229 (mm) REVERT: Q 315 LYS cc_start: 0.8749 (tptt) cc_final: 0.8434 (tptm) REVERT: Q 322 GLU cc_start: 0.8265 (pm20) cc_final: 0.7762 (pm20) REVERT: Q 323 GLU cc_start: 0.7864 (pm20) cc_final: 0.7179 (pm20) REVERT: R 20 MET cc_start: 0.8566 (ppp) cc_final: 0.8203 (ppp) REVERT: R 135 ASP cc_start: 0.8747 (t0) cc_final: 0.8383 (p0) REVERT: R 280 LYS cc_start: 0.8846 (mtmt) cc_final: 0.8524 (mtmm) REVERT: R 357 GLU cc_start: 0.8560 (pp20) cc_final: 0.8359 (pp20) REVERT: S 129 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8665 (pp) REVERT: S 222 LEU cc_start: 0.8227 (OUTLIER) cc_final: 0.7603 (mm) REVERT: S 315 LYS cc_start: 0.8798 (tptt) cc_final: 0.8400 (tppt) REVERT: T 295 VAL cc_start: 0.9344 (t) cc_final: 0.9124 (p) REVERT: T 314 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8297 (mm) REVERT: T 357 GLU cc_start: 0.8816 (pp20) cc_final: 0.8281 (pp20) REVERT: T 374 GLN cc_start: 0.7661 (tm-30) cc_final: 0.7460 (tm-30) REVERT: T 378 LYS cc_start: 0.8837 (tmmt) cc_final: 0.8606 (tmmt) REVERT: T 381 GLN cc_start: 0.8873 (tm-30) cc_final: 0.8662 (tt0) REVERT: T 408 VAL cc_start: 0.8845 (OUTLIER) cc_final: 0.8550 (p) REVERT: U 15 ASP cc_start: 0.8413 (t0) cc_final: 0.8203 (t0) REVERT: U 100 ILE cc_start: 0.9016 (mm) cc_final: 0.8570 (mm) REVERT: U 129 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8560 (pp) REVERT: U 197 GLN cc_start: 0.9286 (mm-40) cc_final: 0.8876 (mm-40) REVERT: U 224 MET cc_start: 0.8748 (mpt) cc_final: 0.7779 (mpp) REVERT: U 270 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9034 (tt) REVERT: U 284 LYS cc_start: 0.9065 (tttm) cc_final: 0.8821 (ttpp) REVERT: U 300 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8784 (pp) REVERT: U 315 LYS cc_start: 0.9056 (tmtm) cc_final: 0.8851 (tptt) REVERT: V 357 GLU cc_start: 0.8742 (pp20) cc_final: 0.8430 (pp20) REVERT: W 14 GLU cc_start: 0.8595 (mp0) cc_final: 0.8143 (mm-30) REVERT: W 15 ASP cc_start: 0.8340 (t0) cc_final: 0.8078 (t70) REVERT: W 129 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8780 (pp) REVERT: W 197 GLN cc_start: 0.9105 (mm-40) cc_final: 0.8704 (mm-40) REVERT: W 270 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9155 (tt) REVERT: W 300 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8790 (pp) REVERT: X 135 ASP cc_start: 0.8363 (t0) cc_final: 0.8134 (p0) REVERT: X 309 GLU cc_start: 0.8521 (pm20) cc_final: 0.8208 (pm20) REVERT: X 357 GLU cc_start: 0.8801 (pp20) cc_final: 0.8325 (pp20) REVERT: X 374 GLN cc_start: 0.7857 (tm-30) cc_final: 0.7539 (tm-30) REVERT: Y 15 ASP cc_start: 0.8327 (t0) cc_final: 0.7978 (t0) REVERT: Y 152 THR cc_start: 0.9526 (OUTLIER) cc_final: 0.9296 (m) REVERT: Y 270 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9146 (tt) REVERT: Y 315 LYS cc_start: 0.8847 (tptt) cc_final: 0.8600 (tptt) REVERT: Y 322 GLU cc_start: 0.8313 (pm20) cc_final: 0.7759 (pm20) REVERT: Y 323 GLU cc_start: 0.7946 (pm20) cc_final: 0.7531 (pm20) REVERT: Z 135 ASP cc_start: 0.8404 (t0) cc_final: 0.8134 (p0) REVERT: Z 314 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8665 (mm) REVERT: Z 357 GLU cc_start: 0.8696 (pp20) cc_final: 0.8177 (pp20) REVERT: Z 416 MET cc_start: 0.8478 (ttm) cc_final: 0.8081 (ttp) REVERT: Z 428 ILE cc_start: 0.9448 (OUTLIER) cc_final: 0.9164 (mm) REVERT: 0 129 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8718 (pp) REVERT: 0 270 LEU cc_start: 0.9357 (OUTLIER) cc_final: 0.9132 (tt) REVERT: 0 319 MET cc_start: 0.6767 (ptm) cc_final: 0.6504 (ptm) REVERT: 0 322 GLU cc_start: 0.8442 (pm20) cc_final: 0.7839 (pm20) REVERT: 0 323 GLU cc_start: 0.7614 (pm20) cc_final: 0.6980 (pm20) REVERT: 0 346 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9107 (pp) REVERT: 1 13 GLU cc_start: 0.7356 (tm-30) cc_final: 0.6900 (tm-30) REVERT: 1 301 ASP cc_start: 0.8357 (t70) cc_final: 0.8154 (t0) REVERT: 1 357 GLU cc_start: 0.8754 (pp20) cc_final: 0.8392 (pp20) REVERT: 2 15 ASP cc_start: 0.8707 (t0) cc_final: 0.8375 (t0) REVERT: 2 81 LYS cc_start: 0.9059 (tttp) cc_final: 0.8835 (tppt) REVERT: 2 297 GLN cc_start: 0.9316 (tt0) cc_final: 0.8904 (tt0) REVERT: 3 13 GLU cc_start: 0.7420 (tm-30) cc_final: 0.6630 (tm-30) REVERT: 3 314 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8643 (mm) REVERT: 3 374 GLN cc_start: 0.7848 (tm-30) cc_final: 0.7616 (tm-30) REVERT: 4 129 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8557 (pp) REVERT: 4 300 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8809 (pp) REVERT: 4 315 LYS cc_start: 0.8674 (tptt) cc_final: 0.8264 (tptt) REVERT: 4 346 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9169 (pp) REVERT: 5 444 LYS cc_start: 0.9046 (ptpp) cc_final: 0.8463 (pptt) REVERT: 6 23 ASN cc_start: 0.8338 (m-40) cc_final: 0.7437 (p0) REVERT: 6 222 LEU cc_start: 0.7620 (OUTLIER) cc_final: 0.7055 (mm) REVERT: 6 224 MET cc_start: 0.8526 (mpt) cc_final: 0.7775 (mpp) REVERT: 7 13 GLU cc_start: 0.7288 (tm-30) cc_final: 0.6476 (tm-30) REVERT: 7 309 GLU cc_start: 0.8266 (pm20) cc_final: 0.7991 (pm20) REVERT: 7 416 MET cc_start: 0.8164 (ttp) cc_final: 0.7942 (ttp) REVERT: 7 428 ILE cc_start: 0.9480 (OUTLIER) cc_final: 0.9188 (mm) REVERT: 8 224 MET cc_start: 0.8937 (mtm) cc_final: 0.8530 (mtm) REVERT: 8 270 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.8894 (tp) REVERT: 8 297 GLN cc_start: 0.9315 (tt0) cc_final: 0.8898 (tt0) REVERT: 9 344 TRP cc_start: 0.8354 (m-10) cc_final: 0.7578 (m-10) REVERT: 9 357 GLU cc_start: 0.8744 (pp20) cc_final: 0.8371 (pp20) REVERT: 9 362 LYS cc_start: 0.9166 (tmmm) cc_final: 0.8893 (tmmt) REVERT: 9 381 GLN cc_start: 0.9039 (tm-30) cc_final: 0.8715 (tm-30) REVERT: a 100 ILE cc_start: 0.8997 (mm) cc_final: 0.8720 (mm) REVERT: a 129 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8721 (pp) REVERT: a 270 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.8954 (tt) REVERT: b 135 ASP cc_start: 0.8532 (t0) cc_final: 0.8293 (p0) REVERT: b 301 ASP cc_start: 0.8641 (t70) cc_final: 0.8283 (t70) REVERT: c 224 MET cc_start: 0.7940 (mpt) cc_final: 0.7337 (mpp) REVERT: c 270 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9098 (tt) REVERT: c 297 GLN cc_start: 0.9260 (tt0) cc_final: 0.8759 (tt0) REVERT: d 135 ASP cc_start: 0.8596 (t0) cc_final: 0.8126 (p0) REVERT: d 357 GLU cc_start: 0.8842 (pp20) cc_final: 0.8363 (pp20) REVERT: d 444 LYS cc_start: 0.8756 (ptpp) cc_final: 0.8241 (pptt) REVERT: e 15 ASP cc_start: 0.8222 (t0) cc_final: 0.7752 (t0) REVERT: e 23 ASN cc_start: 0.8268 (m-40) cc_final: 0.7611 (p0) REVERT: e 222 LEU cc_start: 0.7681 (OUTLIER) cc_final: 0.7228 (mm) REVERT: e 315 LYS cc_start: 0.8749 (tptt) cc_final: 0.8433 (tptm) REVERT: e 322 GLU cc_start: 0.8265 (pm20) cc_final: 0.7762 (pm20) REVERT: e 323 GLU cc_start: 0.7860 (pm20) cc_final: 0.7174 (pm20) REVERT: f 20 MET cc_start: 0.8569 (ppp) cc_final: 0.8206 (ppp) REVERT: f 135 ASP cc_start: 0.8746 (t0) cc_final: 0.8382 (p0) REVERT: f 280 LYS cc_start: 0.8839 (mtmt) cc_final: 0.8517 (mtmm) REVERT: f 381 GLN cc_start: 0.8842 (tm-30) cc_final: 0.8514 (tm-30) REVERT: g 129 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8660 (pp) REVERT: g 222 LEU cc_start: 0.8230 (OUTLIER) cc_final: 0.7601 (mm) REVERT: g 315 LYS cc_start: 0.8805 (tptt) cc_final: 0.8403 (tppt) REVERT: h 295 VAL cc_start: 0.9348 (t) cc_final: 0.9128 (p) REVERT: h 314 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8299 (mm) REVERT: h 357 GLU cc_start: 0.8814 (pp20) cc_final: 0.8285 (pp20) REVERT: h 375 LEU cc_start: 0.8989 (pt) cc_final: 0.8748 (pp) REVERT: h 378 LYS cc_start: 0.8813 (tmmt) cc_final: 0.8608 (tmmt) REVERT: i 15 ASP cc_start: 0.8408 (t0) cc_final: 0.8200 (t0) REVERT: i 100 ILE cc_start: 0.9018 (mm) cc_final: 0.8574 (mm) REVERT: i 129 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8562 (pp) REVERT: i 197 GLN cc_start: 0.9284 (mm-40) cc_final: 0.8875 (mm-40) REVERT: i 224 MET cc_start: 0.8747 (mpt) cc_final: 0.7782 (mpp) REVERT: i 270 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9032 (tt) REVERT: i 284 LYS cc_start: 0.9066 (tttm) cc_final: 0.8825 (ttpp) REVERT: i 300 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8783 (pp) REVERT: i 315 LYS cc_start: 0.9053 (tmtm) cc_final: 0.8848 (tptt) REVERT: j 357 GLU cc_start: 0.8740 (pp20) cc_final: 0.8431 (pp20) REVERT: k 14 GLU cc_start: 0.8599 (mp0) cc_final: 0.8147 (mm-30) REVERT: k 15 ASP cc_start: 0.8342 (t0) cc_final: 0.8083 (t70) REVERT: k 129 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8778 (pp) REVERT: k 197 GLN cc_start: 0.9104 (mm-40) cc_final: 0.8700 (mm-40) REVERT: k 270 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9155 (tt) REVERT: k 300 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8787 (pp) REVERT: l 135 ASP cc_start: 0.8364 (t0) cc_final: 0.8131 (p0) REVERT: l 309 GLU cc_start: 0.8524 (pm20) cc_final: 0.8210 (pm20) REVERT: l 357 GLU cc_start: 0.8795 (pp20) cc_final: 0.8326 (pp20) REVERT: l 374 GLN cc_start: 0.7856 (tm-30) cc_final: 0.7542 (tm-30) outliers start: 614 outliers final: 398 residues processed: 2047 average time/residue: 0.9563 time to fit residues: 3549.9946 Evaluate side-chains 1874 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 1421 time to evaluate : 10.601 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 129 LEU Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 152 THR Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 255 LEU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 345 ILE Chi-restraints excluded: chain D residue 7 VAL Chi-restraints excluded: chain D residue 126 CYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 428 ILE Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 446 THR Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain F residue 410 VAL Chi-restraints excluded: chain F residue 417 THR Chi-restraints excluded: chain F residue 439 GLU Chi-restraints excluded: chain F residue 446 THR Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 304 THR Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 252 VAL Chi-restraints excluded: chain K residue 255 LEU Chi-restraints excluded: chain K residue 270 LEU Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 55 ASP Chi-restraints excluded: chain L residue 126 CYS Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 178 ASP Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 27 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 313 VAL Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 439 GLU Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 142 LYS Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 333 ILE Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 385 ASP Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 432 MET Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain Q residue 300 LEU Chi-restraints excluded: chain Q residue 333 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 267 LEU Chi-restraints excluded: chain S residue 330 ILE Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 408 VAL Chi-restraints excluded: chain T residue 417 THR Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 142 LYS Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 39 LEU Chi-restraints excluded: chain X residue 54 LEU Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 410 VAL Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 152 THR Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 255 LEU Chi-restraints excluded: chain Y residue 270 LEU Chi-restraints excluded: chain Y residue 304 THR Chi-restraints excluded: chain Y residue 345 ILE Chi-restraints excluded: chain Z residue 7 VAL Chi-restraints excluded: chain Z residue 126 CYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 428 ILE Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain Z residue 446 THR Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 129 LEU Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 27 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 349 VAL Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 3 residue 410 VAL Chi-restraints excluded: chain 3 residue 417 THR Chi-restraints excluded: chain 3 residue 439 GLU Chi-restraints excluded: chain 3 residue 446 THR Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 185 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 129 LEU Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 304 THR Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 252 VAL Chi-restraints excluded: chain 8 residue 255 LEU Chi-restraints excluded: chain 8 residue 270 LEU Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 8 residue 304 THR Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 55 ASP Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 178 ASP Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 27 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 129 LEU Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 313 VAL Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 439 GLU Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 142 LYS Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 333 ILE Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 385 ASP Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 5 THR Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain e residue 300 LEU Chi-restraints excluded: chain e residue 333 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 267 LEU Chi-restraints excluded: chain g residue 330 ILE Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 417 THR Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 142 LYS Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 23 SER Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 39 LEU Chi-restraints excluded: chain l residue 54 LEU Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 410 VAL Chi-restraints excluded: chain l residue 439 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 538 optimal weight: 5.9990 chunk 1441 optimal weight: 4.9990 chunk 316 optimal weight: 40.0000 chunk 939 optimal weight: 0.5980 chunk 395 optimal weight: 9.9990 chunk 1602 optimal weight: 4.9990 chunk 1330 optimal weight: 9.9990 chunk 741 optimal weight: 4.9990 chunk 133 optimal weight: 20.0000 chunk 530 optimal weight: 20.0000 chunk 841 optimal weight: 0.9980 overall best weight: 3.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN C 197 GLN C 326 GLN E 23 ASN ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 179 GLN W 23 ASN Y 197 GLN Y 326 GLN Z 179 GLN 0 23 ASN 2 23 ASN ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 23 ASN ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 179 GLN ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8582 moved from start: 0.3199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 133368 Z= 0.185 Angle : 0.681 12.173 182160 Z= 0.335 Chirality : 0.047 0.214 20400 Planarity : 0.004 0.074 23760 Dihedral : 5.457 29.294 18182 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.90 % Favored : 90.10 % Rotamer: Outliers : 4.36 % Allowed : 15.86 % Favored : 79.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.40 (0.06), residues: 16680 helix: -0.97 (0.07), residues: 5112 sheet: -3.02 (0.10), residues: 2256 loop : -2.91 (0.06), residues: 9312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 344 HIS 0.001 0.001 HIS k 292 PHE 0.022 0.001 PHE 6 212 TYR 0.019 0.001 TYR 9 389 ARG 0.007 0.000 ARG d 285 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2193 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 597 poor density : 1596 time to evaluate : 10.576 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: A 270 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9155 (tt) REVERT: A 322 GLU cc_start: 0.8461 (pm20) cc_final: 0.7836 (pm20) REVERT: A 323 GLU cc_start: 0.7735 (pm20) cc_final: 0.7049 (pm20) REVERT: A 346 LEU cc_start: 0.9316 (OUTLIER) cc_final: 0.9008 (pp) REVERT: B 301 ASP cc_start: 0.8346 (t70) cc_final: 0.8139 (t0) REVERT: B 357 GLU cc_start: 0.8774 (pp20) cc_final: 0.8328 (pp20) REVERT: C 15 ASP cc_start: 0.8297 (t0) cc_final: 0.7929 (t0) REVERT: C 270 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9160 (tt) REVERT: C 322 GLU cc_start: 0.8305 (pm20) cc_final: 0.8085 (pm20) REVERT: C 323 GLU cc_start: 0.7967 (pm20) cc_final: 0.7606 (pm20) REVERT: D 20 MET cc_start: 0.8778 (ppp) cc_final: 0.8115 (ppp) REVERT: D 314 LEU cc_start: 0.8940 (OUTLIER) cc_final: 0.8639 (mm) REVERT: D 357 GLU cc_start: 0.8644 (pp20) cc_final: 0.8166 (pp20) REVERT: D 381 GLN cc_start: 0.9063 (tm-30) cc_final: 0.8802 (tt0) REVERT: D 416 MET cc_start: 0.8462 (ttm) cc_final: 0.8257 (ttp) REVERT: D 428 ILE cc_start: 0.9461 (OUTLIER) cc_final: 0.9200 (mm) REVERT: E 15 ASP cc_start: 0.8643 (t0) cc_final: 0.8328 (t0) REVERT: E 81 LYS cc_start: 0.9076 (tttp) cc_final: 0.8847 (tppt) REVERT: E 297 GLN cc_start: 0.9311 (tt0) cc_final: 0.8866 (tt0) REVERT: E 300 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8775 (pp) REVERT: E 346 LEU cc_start: 0.9528 (OUTLIER) cc_final: 0.9299 (pt) REVERT: F 13 GLU cc_start: 0.7539 (tm-30) cc_final: 0.6559 (tm-30) REVERT: F 20 MET cc_start: 0.9050 (pmm) cc_final: 0.8612 (ppp) REVERT: F 314 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8394 (mm) REVERT: F 357 GLU cc_start: 0.8591 (pp20) cc_final: 0.8242 (pp20) REVERT: F 367 MET cc_start: 0.7932 (OUTLIER) cc_final: 0.7690 (ptm) REVERT: F 374 GLN cc_start: 0.8032 (tm-30) cc_final: 0.7810 (tm-30) REVERT: G 129 LEU cc_start: 0.8879 (OUTLIER) cc_final: 0.8462 (pp) REVERT: G 147 MET cc_start: 0.9087 (mmp) cc_final: 0.8856 (mmp) REVERT: G 300 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8780 (pp) REVERT: G 315 LYS cc_start: 0.8606 (tptt) cc_final: 0.8268 (tptt) REVERT: G 322 GLU cc_start: 0.8261 (pm20) cc_final: 0.7576 (pm20) REVERT: G 323 GLU cc_start: 0.7788 (pm20) cc_final: 0.7317 (pm20) REVERT: G 346 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.9154 (pp) REVERT: H 13 GLU cc_start: 0.7230 (tm-30) cc_final: 0.7016 (tm-30) REVERT: H 14 GLU cc_start: 0.8402 (pt0) cc_final: 0.8173 (mm-30) REVERT: H 444 LYS cc_start: 0.9021 (ptpp) cc_final: 0.8469 (pptt) REVERT: I 23 ASN cc_start: 0.8235 (m-40) cc_final: 0.7439 (p0) REVERT: I 222 LEU cc_start: 0.7828 (OUTLIER) cc_final: 0.7314 (mm) REVERT: I 224 MET cc_start: 0.8502 (mpt) cc_final: 0.7763 (mpp) REVERT: I 322 GLU cc_start: 0.8009 (pm20) cc_final: 0.7516 (pm20) REVERT: I 323 GLU cc_start: 0.7600 (pm20) cc_final: 0.7252 (pm20) REVERT: J 314 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8651 (mm) REVERT: J 357 GLU cc_start: 0.8873 (pp20) cc_final: 0.8404 (pp20) REVERT: J 416 MET cc_start: 0.8310 (ttp) cc_final: 0.7912 (ttp) REVERT: J 428 ILE cc_start: 0.9469 (OUTLIER) cc_final: 0.9211 (mm) REVERT: K 224 MET cc_start: 0.8997 (OUTLIER) cc_final: 0.8390 (mtm) REVERT: K 277 GLN cc_start: 0.8356 (tp-100) cc_final: 0.8111 (tm-30) REVERT: K 297 GLN cc_start: 0.9297 (tt0) cc_final: 0.8851 (tt0) REVERT: K 323 GLU cc_start: 0.7558 (pm20) cc_final: 0.6910 (pm20) REVERT: L 357 GLU cc_start: 0.8699 (pp20) cc_final: 0.8304 (pp20) REVERT: L 362 LYS cc_start: 0.9164 (tmmm) cc_final: 0.8882 (tmmt) REVERT: L 381 GLN cc_start: 0.9017 (tm-30) cc_final: 0.8701 (tm-30) REVERT: M 81 LYS cc_start: 0.9168 (tttp) cc_final: 0.8866 (tppt) REVERT: M 100 ILE cc_start: 0.8936 (mm) cc_final: 0.8638 (mm) REVERT: M 129 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8677 (pp) REVERT: M 270 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.8994 (tt) REVERT: M 315 LYS cc_start: 0.8939 (tptt) cc_final: 0.8721 (tptt) REVERT: M 323 GLU cc_start: 0.7866 (pm20) cc_final: 0.7304 (mp0) REVERT: M 346 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9246 (pt) REVERT: N 301 ASP cc_start: 0.8633 (t70) cc_final: 0.8275 (t70) REVERT: N 357 GLU cc_start: 0.8681 (pp20) cc_final: 0.8377 (pp20) REVERT: N 390 ARG cc_start: 0.8878 (ttp-110) cc_final: 0.8663 (ttp-110) REVERT: O 224 MET cc_start: 0.7925 (mpt) cc_final: 0.7327 (mpp) REVERT: O 270 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9089 (tt) REVERT: O 297 GLN cc_start: 0.9253 (tt0) cc_final: 0.8723 (tt0) REVERT: P 135 ASP cc_start: 0.8577 (t0) cc_final: 0.8138 (p0) REVERT: P 357 GLU cc_start: 0.8790 (pp20) cc_final: 0.8337 (pp20) REVERT: P 444 LYS cc_start: 0.8727 (ptpp) cc_final: 0.8244 (pptt) REVERT: Q 12 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8857 (pp) REVERT: Q 15 ASP cc_start: 0.8209 (t0) cc_final: 0.7694 (t0) REVERT: Q 23 ASN cc_start: 0.8208 (m-40) cc_final: 0.7558 (p0) REVERT: Q 222 LEU cc_start: 0.7603 (OUTLIER) cc_final: 0.7060 (mm) REVERT: Q 315 LYS cc_start: 0.8645 (tptt) cc_final: 0.8383 (tptm) REVERT: Q 322 GLU cc_start: 0.8266 (pm20) cc_final: 0.7924 (pm20) REVERT: Q 323 GLU cc_start: 0.7859 (pm20) cc_final: 0.7038 (pm20) REVERT: Q 342 GLU cc_start: 0.8668 (mt-10) cc_final: 0.8464 (mt-10) REVERT: R 20 MET cc_start: 0.8589 (ppp) cc_final: 0.8380 (ppp) REVERT: R 135 ASP cc_start: 0.8728 (t0) cc_final: 0.8394 (p0) REVERT: R 280 LYS cc_start: 0.8871 (mtmt) cc_final: 0.8576 (mtmm) REVERT: R 309 GLU cc_start: 0.8641 (OUTLIER) cc_final: 0.8423 (mp0) REVERT: R 357 GLU cc_start: 0.8641 (pp20) cc_final: 0.8207 (pp20) REVERT: S 129 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8626 (pp) REVERT: S 222 LEU cc_start: 0.8094 (OUTLIER) cc_final: 0.7534 (mm) REVERT: S 315 LYS cc_start: 0.8897 (tptt) cc_final: 0.8463 (tppt) REVERT: S 323 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7481 (pm20) REVERT: T 135 ASP cc_start: 0.8529 (t0) cc_final: 0.8035 (p0) REVERT: T 295 VAL cc_start: 0.9243 (t) cc_final: 0.9041 (p) REVERT: T 314 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8297 (mm) REVERT: T 357 GLU cc_start: 0.8734 (pp20) cc_final: 0.8314 (pp20) REVERT: T 360 ILE cc_start: 0.9242 (pt) cc_final: 0.9004 (mt) REVERT: T 374 GLN cc_start: 0.7499 (tm-30) cc_final: 0.7285 (tm-30) REVERT: T 378 LYS cc_start: 0.8805 (tmmt) cc_final: 0.8566 (tmmt) REVERT: U 100 ILE cc_start: 0.9019 (mm) cc_final: 0.8607 (mm) REVERT: U 129 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8723 (pp) REVERT: U 147 MET cc_start: 0.8815 (mtp) cc_final: 0.8498 (mmm) REVERT: U 212 PHE cc_start: 0.8633 (t80) cc_final: 0.8393 (t80) REVERT: U 224 MET cc_start: 0.8787 (mpt) cc_final: 0.7843 (mpp) REVERT: U 270 LEU cc_start: 0.9350 (OUTLIER) cc_final: 0.9032 (tt) REVERT: U 284 LYS cc_start: 0.9004 (tttm) cc_final: 0.8801 (ttpp) REVERT: U 300 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8818 (pp) REVERT: U 315 LYS cc_start: 0.9125 (tmtm) cc_final: 0.8835 (tptt) REVERT: U 346 LEU cc_start: 0.9587 (OUTLIER) cc_final: 0.9376 (pp) REVERT: V 301 ASP cc_start: 0.8494 (t70) cc_final: 0.8140 (t70) REVERT: V 357 GLU cc_start: 0.8641 (pp20) cc_final: 0.8330 (pp20) REVERT: V 415 THR cc_start: 0.9260 (p) cc_final: 0.8899 (p) REVERT: W 14 GLU cc_start: 0.8603 (mp0) cc_final: 0.8137 (mm-30) REVERT: W 15 ASP cc_start: 0.8307 (t0) cc_final: 0.8008 (t70) REVERT: W 129 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8705 (pp) REVERT: W 270 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9149 (tt) REVERT: W 300 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8693 (pp) REVERT: X 23 SER cc_start: 0.8321 (p) cc_final: 0.7969 (p) REVERT: X 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9212 (pt) REVERT: X 339 LYS cc_start: 0.7999 (pttp) cc_final: 0.7587 (pptt) REVERT: X 357 GLU cc_start: 0.8706 (pp20) cc_final: 0.8362 (pp20) REVERT: X 374 GLN cc_start: 0.7625 (tm-30) cc_final: 0.7336 (tm-30) REVERT: X 381 GLN cc_start: 0.8840 (tm-30) cc_final: 0.8445 (tm-30) REVERT: X 428 ILE cc_start: 0.9517 (OUTLIER) cc_final: 0.9267 (mm) REVERT: X 444 LYS cc_start: 0.8939 (ptpp) cc_final: 0.8435 (pptt) REVERT: Y 15 ASP cc_start: 0.8316 (t0) cc_final: 0.7951 (t0) REVERT: Y 270 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9156 (tt) REVERT: Y 322 GLU cc_start: 0.8305 (pm20) cc_final: 0.8090 (pm20) REVERT: Y 323 GLU cc_start: 0.7967 (pm20) cc_final: 0.7606 (pm20) REVERT: Z 20 MET cc_start: 0.8777 (ppp) cc_final: 0.8110 (ppp) REVERT: Z 314 LEU cc_start: 0.8939 (OUTLIER) cc_final: 0.8639 (mm) REVERT: Z 357 GLU cc_start: 0.8644 (pp20) cc_final: 0.8168 (pp20) REVERT: Z 381 GLN cc_start: 0.9057 (tm-30) cc_final: 0.8804 (tt0) REVERT: Z 416 MET cc_start: 0.8458 (ttm) cc_final: 0.8257 (ttp) REVERT: Z 428 ILE cc_start: 0.9461 (OUTLIER) cc_final: 0.9195 (mm) REVERT: 0 270 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9139 (tt) REVERT: 0 322 GLU cc_start: 0.8479 (pm20) cc_final: 0.7814 (pm20) REVERT: 0 323 GLU cc_start: 0.7637 (pm20) cc_final: 0.6849 (pm20) REVERT: 0 346 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.9010 (pp) REVERT: 1 301 ASP cc_start: 0.8348 (t70) cc_final: 0.8141 (t0) REVERT: 1 357 GLU cc_start: 0.8776 (pp20) cc_final: 0.8319 (pp20) REVERT: 2 15 ASP cc_start: 0.8641 (t0) cc_final: 0.8325 (t0) REVERT: 2 81 LYS cc_start: 0.9076 (tttp) cc_final: 0.8848 (tppt) REVERT: 2 297 GLN cc_start: 0.9309 (tt0) cc_final: 0.8861 (tt0) REVERT: 2 300 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8774 (pp) REVERT: 2 346 LEU cc_start: 0.9533 (OUTLIER) cc_final: 0.9306 (pt) REVERT: 3 13 GLU cc_start: 0.7532 (tm-30) cc_final: 0.6554 (tm-30) REVERT: 3 20 MET cc_start: 0.9043 (pmm) cc_final: 0.8615 (ppp) REVERT: 3 314 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8392 (mm) REVERT: 3 357 GLU cc_start: 0.8592 (pp20) cc_final: 0.8237 (pp20) REVERT: 3 367 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.7691 (ptm) REVERT: 3 374 GLN cc_start: 0.7842 (tm-30) cc_final: 0.7335 (tm-30) REVERT: 4 129 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8466 (pp) REVERT: 4 147 MET cc_start: 0.9089 (mmp) cc_final: 0.8861 (mmp) REVERT: 4 300 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8777 (pp) REVERT: 4 315 LYS cc_start: 0.8608 (tptt) cc_final: 0.8269 (tptt) REVERT: 4 322 GLU cc_start: 0.8271 (pm20) cc_final: 0.7589 (pm20) REVERT: 4 323 GLU cc_start: 0.7790 (pm20) cc_final: 0.7323 (pm20) REVERT: 4 346 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9152 (pp) REVERT: 5 13 GLU cc_start: 0.7224 (tm-30) cc_final: 0.7011 (tm-30) REVERT: 5 14 GLU cc_start: 0.8401 (pt0) cc_final: 0.8172 (mm-30) REVERT: 5 444 LYS cc_start: 0.9022 (ptpp) cc_final: 0.8471 (pptt) REVERT: 6 23 ASN cc_start: 0.8238 (m-40) cc_final: 0.7439 (p0) REVERT: 6 222 LEU cc_start: 0.7829 (OUTLIER) cc_final: 0.7316 (mm) REVERT: 6 224 MET cc_start: 0.8503 (mpt) cc_final: 0.7762 (mpp) REVERT: 6 322 GLU cc_start: 0.8012 (pm20) cc_final: 0.7522 (pm20) REVERT: 6 323 GLU cc_start: 0.7593 (pm20) cc_final: 0.7254 (pm20) REVERT: 7 314 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8651 (mm) REVERT: 7 357 GLU cc_start: 0.8876 (pp20) cc_final: 0.8402 (pp20) REVERT: 7 416 MET cc_start: 0.8313 (ttp) cc_final: 0.7915 (ttp) REVERT: 7 428 ILE cc_start: 0.9463 (OUTLIER) cc_final: 0.9209 (mm) REVERT: 8 224 MET cc_start: 0.8994 (OUTLIER) cc_final: 0.8388 (mtm) REVERT: 8 277 GLN cc_start: 0.8355 (tp-100) cc_final: 0.8113 (tm-30) REVERT: 8 297 GLN cc_start: 0.9295 (tt0) cc_final: 0.8850 (tt0) REVERT: 8 323 GLU cc_start: 0.7547 (pm20) cc_final: 0.6903 (pm20) REVERT: 9 357 GLU cc_start: 0.8701 (pp20) cc_final: 0.8304 (pp20) REVERT: 9 362 LYS cc_start: 0.9164 (tmmm) cc_final: 0.8880 (tmmt) REVERT: 9 381 GLN cc_start: 0.9012 (tm-30) cc_final: 0.8695 (tm-30) REVERT: a 81 LYS cc_start: 0.9167 (tttp) cc_final: 0.8864 (tppt) REVERT: a 100 ILE cc_start: 0.8935 (mm) cc_final: 0.8638 (mm) REVERT: a 129 LEU cc_start: 0.8889 (OUTLIER) cc_final: 0.8675 (pp) REVERT: a 270 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.8994 (tt) REVERT: a 315 LYS cc_start: 0.8936 (tptt) cc_final: 0.8719 (tptt) REVERT: a 323 GLU cc_start: 0.7865 (pm20) cc_final: 0.7300 (mp0) REVERT: a 346 LEU cc_start: 0.9547 (OUTLIER) cc_final: 0.9251 (pt) REVERT: b 301 ASP cc_start: 0.8637 (t70) cc_final: 0.8276 (t70) REVERT: b 357 GLU cc_start: 0.8677 (pp20) cc_final: 0.8375 (pp20) REVERT: b 390 ARG cc_start: 0.8885 (ttp-110) cc_final: 0.8665 (ttp-110) REVERT: c 224 MET cc_start: 0.7927 (mpt) cc_final: 0.7333 (mpp) REVERT: c 270 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9094 (tt) REVERT: c 297 GLN cc_start: 0.9254 (tt0) cc_final: 0.8723 (tt0) REVERT: d 135 ASP cc_start: 0.8575 (t0) cc_final: 0.8136 (p0) REVERT: d 357 GLU cc_start: 0.8796 (pp20) cc_final: 0.8345 (pp20) REVERT: d 444 LYS cc_start: 0.8725 (ptpp) cc_final: 0.8244 (pptt) REVERT: e 12 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8858 (pp) REVERT: e 15 ASP cc_start: 0.8206 (t0) cc_final: 0.7691 (t0) REVERT: e 23 ASN cc_start: 0.8214 (m-40) cc_final: 0.7563 (p0) REVERT: e 222 LEU cc_start: 0.7600 (OUTLIER) cc_final: 0.7056 (mm) REVERT: e 315 LYS cc_start: 0.8645 (tptt) cc_final: 0.8381 (tptm) REVERT: e 322 GLU cc_start: 0.8267 (pm20) cc_final: 0.7922 (pm20) REVERT: e 323 GLU cc_start: 0.7856 (pm20) cc_final: 0.7029 (pm20) REVERT: e 342 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8465 (mt-10) REVERT: f 20 MET cc_start: 0.8589 (ppp) cc_final: 0.8381 (ppp) REVERT: f 135 ASP cc_start: 0.8726 (t0) cc_final: 0.8393 (p0) REVERT: f 280 LYS cc_start: 0.8864 (mtmt) cc_final: 0.8566 (mtmm) REVERT: f 309 GLU cc_start: 0.8639 (OUTLIER) cc_final: 0.8423 (mp0) REVERT: f 359 ASP cc_start: 0.8625 (m-30) cc_final: 0.8397 (m-30) REVERT: g 129 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8620 (pp) REVERT: g 222 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7533 (mm) REVERT: g 315 LYS cc_start: 0.8901 (tptt) cc_final: 0.8469 (tppt) REVERT: g 323 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7489 (pm20) REVERT: h 135 ASP cc_start: 0.8536 (t0) cc_final: 0.8036 (p0) REVERT: h 295 VAL cc_start: 0.9242 (t) cc_final: 0.9041 (p) REVERT: h 314 LEU cc_start: 0.8767 (OUTLIER) cc_final: 0.8304 (mm) REVERT: h 357 GLU cc_start: 0.8736 (pp20) cc_final: 0.8315 (pp20) REVERT: h 360 ILE cc_start: 0.9244 (pt) cc_final: 0.9003 (mt) REVERT: h 378 LYS cc_start: 0.8779 (tmmt) cc_final: 0.8576 (tmmt) REVERT: i 100 ILE cc_start: 0.9023 (mm) cc_final: 0.8614 (mm) REVERT: i 129 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8723 (pp) REVERT: i 147 MET cc_start: 0.8827 (mtp) cc_final: 0.8498 (mmm) REVERT: i 212 PHE cc_start: 0.8640 (t80) cc_final: 0.8393 (t80) REVERT: i 224 MET cc_start: 0.8786 (mpt) cc_final: 0.7846 (mpp) REVERT: i 270 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9033 (tt) REVERT: i 284 LYS cc_start: 0.9007 (tttm) cc_final: 0.8805 (ttpp) REVERT: i 300 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8814 (pp) REVERT: i 315 LYS cc_start: 0.9120 (tmtm) cc_final: 0.8832 (tptt) REVERT: i 346 LEU cc_start: 0.9585 (OUTLIER) cc_final: 0.9373 (pp) REVERT: j 301 ASP cc_start: 0.8487 (t70) cc_final: 0.8133 (t70) REVERT: j 357 GLU cc_start: 0.8638 (pp20) cc_final: 0.8327 (pp20) REVERT: j 415 THR cc_start: 0.9266 (p) cc_final: 0.8912 (p) REVERT: k 14 GLU cc_start: 0.8602 (mp0) cc_final: 0.8141 (mm-30) REVERT: k 15 ASP cc_start: 0.8314 (t0) cc_final: 0.8012 (t70) REVERT: k 129 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8702 (pp) REVERT: k 270 LEU cc_start: 0.9446 (OUTLIER) cc_final: 0.9150 (tt) REVERT: k 300 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8698 (pp) REVERT: l 23 SER cc_start: 0.8322 (p) cc_final: 0.7969 (p) REVERT: l 31 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9211 (pt) REVERT: l 339 LYS cc_start: 0.7991 (pttp) cc_final: 0.7579 (pptt) REVERT: l 357 GLU cc_start: 0.8696 (pp20) cc_final: 0.8356 (pp20) REVERT: l 374 GLN cc_start: 0.7627 (tm-30) cc_final: 0.7334 (tm-30) REVERT: l 381 GLN cc_start: 0.8841 (tm-30) cc_final: 0.8446 (tm-30) REVERT: l 428 ILE cc_start: 0.9515 (OUTLIER) cc_final: 0.9246 (mm) REVERT: l 444 LYS cc_start: 0.8940 (ptpp) cc_final: 0.8433 (pptt) outliers start: 597 outliers final: 374 residues processed: 2086 average time/residue: 0.9455 time to fit residues: 3580.5576 Evaluate side-chains 1931 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 1485 time to evaluate : 10.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 142 LYS Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 428 ILE Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 446 THR Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain E residue 346 LEU Chi-restraints excluded: chain F residue 39 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 349 VAL Chi-restraints excluded: chain F residue 367 MET Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain F residue 417 THR Chi-restraints excluded: chain F residue 446 THR Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 304 THR Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 55 ASP Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 224 MET Chi-restraints excluded: chain K residue 255 LEU Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 345 ILE Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 12 LEU Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 309 GLU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 267 LEU Chi-restraints excluded: chain S residue 300 LEU Chi-restraints excluded: chain S residue 323 GLU Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 417 THR Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 222 LEU Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain U residue 346 LEU Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 55 ASP Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 303 ASN Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 54 LEU Chi-restraints excluded: chain X residue 126 CYS Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 410 VAL Chi-restraints excluded: chain X residue 417 THR Chi-restraints excluded: chain X residue 428 ILE Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 270 LEU Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 304 THR Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 428 ILE Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain Z residue 446 THR Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 142 LYS Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 185 LEU Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 27 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 300 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 2 residue 346 LEU Chi-restraints excluded: chain 3 residue 39 LEU Chi-restraints excluded: chain 3 residue 55 ASP Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 178 ASP Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 349 VAL Chi-restraints excluded: chain 3 residue 367 MET Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 3 residue 417 THR Chi-restraints excluded: chain 3 residue 446 THR Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 129 LEU Chi-restraints excluded: chain 6 residue 142 LYS Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 304 THR Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 55 ASP Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 224 MET Chi-restraints excluded: chain 8 residue 255 LEU Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 8 residue 304 THR Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 129 LEU Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 346 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 55 ASP Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 129 LEU Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 323 GLU Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 345 ILE Chi-restraints excluded: chain c residue 346 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 55 ASP Chi-restraints excluded: chain f residue 309 GLU Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 267 LEU Chi-restraints excluded: chain g residue 300 LEU Chi-restraints excluded: chain g residue 323 GLU Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 417 THR Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 222 LEU Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain i residue 346 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 23 SER Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 303 ASN Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 54 LEU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 410 VAL Chi-restraints excluded: chain l residue 417 THR Chi-restraints excluded: chain l residue 428 ILE Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1544 optimal weight: 9.9990 chunk 180 optimal weight: 6.9990 chunk 912 optimal weight: 20.0000 chunk 1170 optimal weight: 0.0050 chunk 906 optimal weight: 6.9990 chunk 1348 optimal weight: 2.9990 chunk 894 optimal weight: 8.9990 chunk 1596 optimal weight: 20.0000 chunk 998 optimal weight: 5.9990 chunk 973 optimal weight: 8.9990 chunk 736 optimal weight: 20.0000 overall best weight: 4.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 326 GLN D 179 GLN E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN I 197 GLN ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 23 ASN ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 297 GLN ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 23 ASN U 325 ASN ** V 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 315 ASN W 23 ASN ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 326 GLN 2 23 ASN ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 23 ASN 6 197 GLN ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 447 GLN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 23 ASN ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 297 GLN ** f 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 23 ASN i 325 ASN ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 315 ASN k 23 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8597 moved from start: 0.3356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 133368 Z= 0.217 Angle : 0.689 12.288 182160 Z= 0.340 Chirality : 0.047 0.214 20400 Planarity : 0.004 0.075 23760 Dihedral : 5.372 29.081 18182 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.97 % Favored : 89.03 % Rotamer: Outliers : 4.30 % Allowed : 16.48 % Favored : 79.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.32 (0.06), residues: 16680 helix: -0.81 (0.07), residues: 5112 sheet: -3.19 (0.09), residues: 2544 loop : -2.82 (0.06), residues: 9024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP 3 344 HIS 0.002 0.001 HIS W 292 PHE 0.020 0.001 PHE 6 212 TYR 0.019 0.001 TYR T 389 ARG 0.007 0.000 ARG P 285 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2089 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 589 poor density : 1500 time to evaluate : 10.672 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 142 LYS cc_start: 0.8335 (OUTLIER) cc_final: 0.8107 (pmmt) REVERT: A 270 LEU cc_start: 0.9376 (OUTLIER) cc_final: 0.9157 (tt) REVERT: A 322 GLU cc_start: 0.8477 (pm20) cc_final: 0.7758 (pm20) REVERT: A 323 GLU cc_start: 0.7650 (pm20) cc_final: 0.6927 (pm20) REVERT: A 346 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9056 (pp) REVERT: B 301 ASP cc_start: 0.8373 (t70) cc_final: 0.8152 (t0) REVERT: B 357 GLU cc_start: 0.8712 (pp20) cc_final: 0.8216 (pp20) REVERT: C 15 ASP cc_start: 0.8263 (t0) cc_final: 0.7881 (t0) REVERT: C 284 LYS cc_start: 0.9182 (ttpp) cc_final: 0.8916 (ttmm) REVERT: C 322 GLU cc_start: 0.8350 (pm20) cc_final: 0.8060 (pm20) REVERT: C 323 GLU cc_start: 0.7879 (pm20) cc_final: 0.7437 (pm20) REVERT: D 314 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8622 (mm) REVERT: D 357 GLU cc_start: 0.8660 (pp20) cc_final: 0.8126 (pp20) REVERT: D 381 GLN cc_start: 0.9011 (tm-30) cc_final: 0.8733 (tt0) REVERT: E 15 ASP cc_start: 0.8665 (t0) cc_final: 0.8337 (t0) REVERT: E 297 GLN cc_start: 0.9330 (tt0) cc_final: 0.8882 (tt0) REVERT: E 300 LEU cc_start: 0.9181 (OUTLIER) cc_final: 0.8811 (pp) REVERT: E 346 LEU cc_start: 0.9563 (OUTLIER) cc_final: 0.9345 (pt) REVERT: F 20 MET cc_start: 0.9034 (pmm) cc_final: 0.8648 (ppp) REVERT: F 314 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8420 (mm) REVERT: F 357 GLU cc_start: 0.8588 (pp20) cc_final: 0.8270 (pp20) REVERT: F 367 MET cc_start: 0.7630 (OUTLIER) cc_final: 0.7188 (tmm) REVERT: F 374 GLN cc_start: 0.8006 (tm-30) cc_final: 0.7573 (tm-30) REVERT: G 129 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8478 (pp) REVERT: G 270 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.8941 (tt) REVERT: G 300 LEU cc_start: 0.9127 (OUTLIER) cc_final: 0.8765 (pp) REVERT: G 322 GLU cc_start: 0.8279 (pm20) cc_final: 0.7584 (pm20) REVERT: G 323 GLU cc_start: 0.7786 (pm20) cc_final: 0.7272 (pm20) REVERT: G 346 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9204 (pp) REVERT: H 14 GLU cc_start: 0.8404 (pt0) cc_final: 0.8175 (mm-30) REVERT: H 180 HIS cc_start: 0.7974 (m-70) cc_final: 0.7591 (m170) REVERT: H 357 GLU cc_start: 0.8747 (pp20) cc_final: 0.8363 (pp20) REVERT: H 444 LYS cc_start: 0.9087 (ptpp) cc_final: 0.8504 (pptt) REVERT: I 23 ASN cc_start: 0.8195 (m-40) cc_final: 0.7454 (p0) REVERT: I 222 LEU cc_start: 0.7653 (OUTLIER) cc_final: 0.7063 (mm) REVERT: I 224 MET cc_start: 0.8559 (mpt) cc_final: 0.7778 (mpp) REVERT: J 314 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8692 (mm) REVERT: J 357 GLU cc_start: 0.8903 (pp20) cc_final: 0.8413 (pp20) REVERT: J 428 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9219 (mm) REVERT: K 277 GLN cc_start: 0.8382 (tp-100) cc_final: 0.8102 (tm-30) REVERT: K 297 GLN cc_start: 0.9312 (tt0) cc_final: 0.8860 (tt0) REVERT: K 319 MET cc_start: 0.7329 (mtm) cc_final: 0.7025 (mtm) REVERT: L 357 GLU cc_start: 0.8704 (pp20) cc_final: 0.8301 (pp20) REVERT: L 362 LYS cc_start: 0.9176 (tmmm) cc_final: 0.8863 (tmmt) REVERT: L 381 GLN cc_start: 0.8972 (tm-30) cc_final: 0.8652 (tm-30) REVERT: L 420 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7587 (pm20) REVERT: M 81 LYS cc_start: 0.9166 (tttp) cc_final: 0.8868 (tppt) REVERT: M 100 ILE cc_start: 0.8953 (mm) cc_final: 0.8686 (mm) REVERT: M 270 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8996 (tt) REVERT: M 315 LYS cc_start: 0.8992 (tptt) cc_final: 0.8738 (tptt) REVERT: M 323 GLU cc_start: 0.7740 (pm20) cc_final: 0.7126 (pm20) REVERT: M 342 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8131 (mt-10) REVERT: M 346 LEU cc_start: 0.9614 (OUTLIER) cc_final: 0.9320 (pt) REVERT: N 357 GLU cc_start: 0.8713 (pp20) cc_final: 0.8396 (pp20) REVERT: O 224 MET cc_start: 0.7984 (mpt) cc_final: 0.7297 (mpp) REVERT: O 270 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.9032 (tt) REVERT: O 297 GLN cc_start: 0.9270 (tt0) cc_final: 0.8741 (tt0) REVERT: P 135 ASP cc_start: 0.8585 (t0) cc_final: 0.8153 (p0) REVERT: P 357 GLU cc_start: 0.8874 (pp20) cc_final: 0.8404 (pp20) REVERT: Q 12 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8930 (pp) REVERT: Q 15 ASP cc_start: 0.8225 (t0) cc_final: 0.7701 (t0) REVERT: Q 23 ASN cc_start: 0.8174 (m-40) cc_final: 0.7529 (p0) REVERT: Q 222 LEU cc_start: 0.7640 (OUTLIER) cc_final: 0.7125 (mm) REVERT: Q 315 LYS cc_start: 0.8642 (tptt) cc_final: 0.8411 (tptm) REVERT: Q 322 GLU cc_start: 0.8224 (pm20) cc_final: 0.7834 (pm20) REVERT: Q 323 GLU cc_start: 0.7890 (pm20) cc_final: 0.7132 (pm20) REVERT: Q 342 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8356 (mt-10) REVERT: R 135 ASP cc_start: 0.8731 (t0) cc_final: 0.8399 (p0) REVERT: R 309 GLU cc_start: 0.8649 (OUTLIER) cc_final: 0.8426 (mp0) REVERT: R 357 GLU cc_start: 0.8730 (pp20) cc_final: 0.8372 (pp20) REVERT: R 360 ILE cc_start: 0.9169 (pt) cc_final: 0.8950 (mt) REVERT: S 12 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8949 (pp) REVERT: S 129 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8657 (pp) REVERT: S 222 LEU cc_start: 0.8142 (OUTLIER) cc_final: 0.7549 (mm) REVERT: S 315 LYS cc_start: 0.8931 (tptt) cc_final: 0.8486 (tppt) REVERT: T 135 ASP cc_start: 0.8499 (t0) cc_final: 0.7999 (p0) REVERT: T 314 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8264 (mm) REVERT: T 357 GLU cc_start: 0.8796 (pp20) cc_final: 0.8277 (pp20) REVERT: T 374 GLN cc_start: 0.7566 (tm-30) cc_final: 0.7330 (tm-30) REVERT: T 378 LYS cc_start: 0.8779 (tmmt) cc_final: 0.8511 (tmmt) REVERT: U 100 ILE cc_start: 0.9047 (mm) cc_final: 0.8655 (mm) REVERT: U 129 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8657 (pp) REVERT: U 147 MET cc_start: 0.8877 (mtp) cc_final: 0.8648 (mmm) REVERT: U 212 PHE cc_start: 0.8630 (t80) cc_final: 0.8407 (t80) REVERT: U 224 MET cc_start: 0.8814 (mpt) cc_final: 0.7904 (mpp) REVERT: U 270 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8995 (tt) REVERT: U 300 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8820 (pp) REVERT: U 315 LYS cc_start: 0.9166 (tmtm) cc_final: 0.8855 (tptt) REVERT: U 346 LEU cc_start: 0.9606 (OUTLIER) cc_final: 0.9383 (pp) REVERT: V 301 ASP cc_start: 0.8530 (t70) cc_final: 0.8157 (t70) REVERT: V 357 GLU cc_start: 0.8723 (pp20) cc_final: 0.8480 (pp20) REVERT: V 420 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7831 (pm20) REVERT: W 14 GLU cc_start: 0.8627 (mp0) cc_final: 0.8272 (mm-30) REVERT: W 15 ASP cc_start: 0.8307 (t0) cc_final: 0.8001 (t70) REVERT: W 129 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8776 (pp) REVERT: W 270 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9140 (tt) REVERT: W 300 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8711 (pp) REVERT: W 342 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8515 (mt-10) REVERT: W 346 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9292 (pt) REVERT: X 31 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9166 (pt) REVERT: X 314 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8404 (mm) REVERT: X 357 GLU cc_start: 0.8724 (pp20) cc_final: 0.8408 (pp20) REVERT: X 374 GLN cc_start: 0.7821 (tm-30) cc_final: 0.7535 (tm-30) REVERT: X 381 GLN cc_start: 0.8826 (tm-30) cc_final: 0.8244 (tm-30) REVERT: X 428 ILE cc_start: 0.9548 (OUTLIER) cc_final: 0.9307 (mm) REVERT: Y 15 ASP cc_start: 0.8317 (t0) cc_final: 0.7940 (t0) REVERT: Y 284 LYS cc_start: 0.9173 (ttpp) cc_final: 0.8910 (ttmm) REVERT: Y 322 GLU cc_start: 0.8353 (pm20) cc_final: 0.8067 (pm20) REVERT: Y 323 GLU cc_start: 0.7882 (pm20) cc_final: 0.7440 (pm20) REVERT: Z 314 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8619 (mm) REVERT: Z 357 GLU cc_start: 0.8659 (pp20) cc_final: 0.8127 (pp20) REVERT: Z 381 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8736 (tt0) REVERT: 0 142 LYS cc_start: 0.8332 (OUTLIER) cc_final: 0.8105 (pmmt) REVERT: 0 270 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9144 (tt) REVERT: 0 322 GLU cc_start: 0.8484 (pm20) cc_final: 0.7792 (pm20) REVERT: 0 323 GLU cc_start: 0.7649 (pm20) cc_final: 0.6928 (pm20) REVERT: 0 346 LEU cc_start: 0.9372 (OUTLIER) cc_final: 0.9057 (pp) REVERT: 1 301 ASP cc_start: 0.8372 (t70) cc_final: 0.8152 (t0) REVERT: 1 357 GLU cc_start: 0.8714 (pp20) cc_final: 0.8209 (pp20) REVERT: 2 15 ASP cc_start: 0.8662 (t0) cc_final: 0.8332 (t0) REVERT: 2 297 GLN cc_start: 0.9329 (tt0) cc_final: 0.8877 (tt0) REVERT: 2 300 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8811 (pp) REVERT: 2 346 LEU cc_start: 0.9566 (OUTLIER) cc_final: 0.9349 (pt) REVERT: 3 20 MET cc_start: 0.8936 (pmm) cc_final: 0.8571 (ppp) REVERT: 3 314 LEU cc_start: 0.8865 (OUTLIER) cc_final: 0.8417 (mm) REVERT: 3 357 GLU cc_start: 0.8588 (pp20) cc_final: 0.8267 (pp20) REVERT: 3 367 MET cc_start: 0.7640 (OUTLIER) cc_final: 0.7191 (tmm) REVERT: 3 374 GLN cc_start: 0.7956 (tm-30) cc_final: 0.7429 (tm-30) REVERT: 4 129 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8481 (pp) REVERT: 4 270 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.8939 (tt) REVERT: 4 300 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8763 (pp) REVERT: 4 322 GLU cc_start: 0.8290 (pm20) cc_final: 0.7597 (pm20) REVERT: 4 323 GLU cc_start: 0.7790 (pm20) cc_final: 0.7278 (pm20) REVERT: 4 346 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9203 (pp) REVERT: 5 14 GLU cc_start: 0.8403 (pt0) cc_final: 0.8173 (mm-30) REVERT: 5 180 HIS cc_start: 0.7971 (m-70) cc_final: 0.7591 (m170) REVERT: 5 357 GLU cc_start: 0.8750 (pp20) cc_final: 0.8361 (pp20) REVERT: 5 444 LYS cc_start: 0.9087 (ptpp) cc_final: 0.8505 (pptt) REVERT: 6 23 ASN cc_start: 0.8198 (m-40) cc_final: 0.7455 (p0) REVERT: 6 222 LEU cc_start: 0.7651 (OUTLIER) cc_final: 0.7061 (mm) REVERT: 6 224 MET cc_start: 0.8562 (mpt) cc_final: 0.7779 (mpp) REVERT: 7 314 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8691 (mm) REVERT: 7 357 GLU cc_start: 0.8905 (pp20) cc_final: 0.8415 (pp20) REVERT: 7 428 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.9212 (mm) REVERT: 8 277 GLN cc_start: 0.8381 (tp-100) cc_final: 0.8104 (tm-30) REVERT: 8 297 GLN cc_start: 0.9311 (tt0) cc_final: 0.8857 (tt0) REVERT: 8 319 MET cc_start: 0.7328 (mtm) cc_final: 0.7023 (mtm) REVERT: 9 20 MET cc_start: 0.8960 (OUTLIER) cc_final: 0.8338 (ppp) REVERT: 9 357 GLU cc_start: 0.8702 (pp20) cc_final: 0.8307 (pp20) REVERT: 9 362 LYS cc_start: 0.9174 (tmmm) cc_final: 0.8883 (tmmt) REVERT: 9 420 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7582 (pm20) REVERT: a 81 LYS cc_start: 0.9164 (tttp) cc_final: 0.8866 (tppt) REVERT: a 100 ILE cc_start: 0.8952 (mm) cc_final: 0.8685 (mm) REVERT: a 270 LEU cc_start: 0.9440 (OUTLIER) cc_final: 0.8998 (tt) REVERT: a 315 LYS cc_start: 0.8993 (tptt) cc_final: 0.8738 (tptt) REVERT: a 323 GLU cc_start: 0.7747 (pm20) cc_final: 0.7126 (pm20) REVERT: a 342 GLU cc_start: 0.8419 (mt-10) cc_final: 0.8127 (mt-10) REVERT: a 346 LEU cc_start: 0.9619 (OUTLIER) cc_final: 0.9323 (pt) REVERT: b 357 GLU cc_start: 0.8706 (pp20) cc_final: 0.8390 (pp20) REVERT: c 224 MET cc_start: 0.7982 (mpt) cc_final: 0.7294 (mpp) REVERT: c 270 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.9035 (tt) REVERT: c 297 GLN cc_start: 0.9268 (tt0) cc_final: 0.8741 (tt0) REVERT: d 135 ASP cc_start: 0.8583 (t0) cc_final: 0.8152 (p0) REVERT: d 357 GLU cc_start: 0.8880 (pp20) cc_final: 0.8404 (pp20) REVERT: e 12 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8931 (pp) REVERT: e 15 ASP cc_start: 0.8226 (t0) cc_final: 0.7700 (t0) REVERT: e 23 ASN cc_start: 0.8175 (m-40) cc_final: 0.7532 (p0) REVERT: e 222 LEU cc_start: 0.7644 (OUTLIER) cc_final: 0.7127 (mm) REVERT: e 315 LYS cc_start: 0.8640 (tptt) cc_final: 0.8408 (tptm) REVERT: e 322 GLU cc_start: 0.8226 (pm20) cc_final: 0.7828 (pm20) REVERT: e 323 GLU cc_start: 0.7886 (pm20) cc_final: 0.7123 (pm20) REVERT: e 342 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8362 (mt-10) REVERT: f 135 ASP cc_start: 0.8732 (t0) cc_final: 0.8399 (p0) REVERT: f 309 GLU cc_start: 0.8651 (OUTLIER) cc_final: 0.8426 (mp0) REVERT: g 12 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8954 (pp) REVERT: g 129 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8655 (pp) REVERT: g 222 LEU cc_start: 0.8144 (OUTLIER) cc_final: 0.7557 (mm) REVERT: g 315 LYS cc_start: 0.8933 (tptt) cc_final: 0.8491 (tppt) REVERT: h 135 ASP cc_start: 0.8495 (t0) cc_final: 0.8003 (p0) REVERT: h 314 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8267 (mm) REVERT: h 357 GLU cc_start: 0.8800 (pp20) cc_final: 0.8281 (pp20) REVERT: h 378 LYS cc_start: 0.8789 (tmmt) cc_final: 0.8579 (tmmt) REVERT: i 100 ILE cc_start: 0.9048 (mm) cc_final: 0.8658 (mm) REVERT: i 129 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8659 (pp) REVERT: i 147 MET cc_start: 0.8881 (mtp) cc_final: 0.8646 (mmm) REVERT: i 212 PHE cc_start: 0.8635 (t80) cc_final: 0.8408 (t80) REVERT: i 224 MET cc_start: 0.8815 (mpt) cc_final: 0.7906 (mpp) REVERT: i 270 LEU cc_start: 0.9331 (OUTLIER) cc_final: 0.8997 (tt) REVERT: i 300 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8814 (pp) REVERT: i 315 LYS cc_start: 0.9165 (tmtm) cc_final: 0.8854 (tptt) REVERT: i 346 LEU cc_start: 0.9605 (OUTLIER) cc_final: 0.9380 (pp) REVERT: j 301 ASP cc_start: 0.8526 (t70) cc_final: 0.8151 (t70) REVERT: j 357 GLU cc_start: 0.8717 (pp20) cc_final: 0.8476 (pp20) REVERT: j 420 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7837 (pm20) REVERT: k 14 GLU cc_start: 0.8625 (mp0) cc_final: 0.8270 (mm-30) REVERT: k 15 ASP cc_start: 0.8319 (t0) cc_final: 0.8011 (t70) REVERT: k 129 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8772 (pp) REVERT: k 270 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.9141 (tt) REVERT: k 300 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8713 (pp) REVERT: k 342 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8514 (mt-10) REVERT: k 346 LEU cc_start: 0.9509 (OUTLIER) cc_final: 0.9289 (pt) REVERT: l 23 SER cc_start: 0.8335 (p) cc_final: 0.7947 (p) REVERT: l 31 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9162 (pt) REVERT: l 314 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8401 (mm) REVERT: l 357 GLU cc_start: 0.8716 (pp20) cc_final: 0.8402 (pp20) REVERT: l 374 GLN cc_start: 0.7818 (tm-30) cc_final: 0.7533 (tm-30) REVERT: l 381 GLN cc_start: 0.8826 (tm-30) cc_final: 0.8244 (tm-30) REVERT: l 428 ILE cc_start: 0.9548 (OUTLIER) cc_final: 0.9304 (mm) outliers start: 589 outliers final: 425 residues processed: 1983 average time/residue: 0.9496 time to fit residues: 3414.6713 Evaluate side-chains 1918 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 502 poor density : 1416 time to evaluate : 10.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 142 LYS Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 255 LEU Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 55 ASP Chi-restraints excluded: chain D residue 126 CYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain E residue 346 LEU Chi-restraints excluded: chain F residue 39 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 126 CYS Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 367 MET Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain F residue 446 THR Chi-restraints excluded: chain G residue 12 LEU Chi-restraints excluded: chain G residue 23 ASN Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 270 LEU Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 245 ASP Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 330 ILE Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 55 ASP Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 255 LEU Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 55 ASP Chi-restraints excluded: chain L residue 126 CYS Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 39 LEU Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 204 VAL Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 129 LEU Chi-restraints excluded: chain O residue 142 LYS Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 345 ILE Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 12 LEU Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain Q residue 300 LEU Chi-restraints excluded: chain Q residue 304 THR Chi-restraints excluded: chain Q residue 330 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 309 GLU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 300 LEU Chi-restraints excluded: chain S residue 323 GLU Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 417 THR Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 142 LYS Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain U residue 346 LEU Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 55 ASP Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 178 ASP Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 303 ASN Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain W residue 346 LEU Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 54 LEU Chi-restraints excluded: chain X residue 126 CYS Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 314 LEU Chi-restraints excluded: chain X residue 368 VAL Chi-restraints excluded: chain X residue 410 VAL Chi-restraints excluded: chain X residue 416 MET Chi-restraints excluded: chain X residue 417 THR Chi-restraints excluded: chain X residue 428 ILE Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 129 LEU Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 255 LEU Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 55 ASP Chi-restraints excluded: chain Z residue 126 CYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 142 LYS Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 27 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 300 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 2 residue 346 LEU Chi-restraints excluded: chain 3 residue 39 LEU Chi-restraints excluded: chain 3 residue 55 ASP Chi-restraints excluded: chain 3 residue 126 CYS Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 367 MET Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 3 residue 446 THR Chi-restraints excluded: chain 4 residue 12 LEU Chi-restraints excluded: chain 4 residue 23 ASN Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 270 LEU Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 129 LEU Chi-restraints excluded: chain 6 residue 142 LYS Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 245 ASP Chi-restraints excluded: chain 6 residue 300 LEU Chi-restraints excluded: chain 6 residue 319 MET Chi-restraints excluded: chain 6 residue 330 ILE Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 55 ASP Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 255 LEU Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 8 residue 304 THR Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 20 MET Chi-restraints excluded: chain 9 residue 55 ASP Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain 9 residue 420 GLU Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 346 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 39 LEU Chi-restraints excluded: chain b residue 55 ASP Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 204 VAL Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 129 LEU Chi-restraints excluded: chain c residue 142 LYS Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 222 LEU Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 323 GLU Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 345 ILE Chi-restraints excluded: chain c residue 346 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain e residue 5 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain e residue 300 LEU Chi-restraints excluded: chain e residue 304 THR Chi-restraints excluded: chain e residue 330 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 55 ASP Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 309 GLU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 300 LEU Chi-restraints excluded: chain g residue 323 GLU Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 417 THR Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 142 LYS Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain i residue 346 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 178 ASP Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 420 GLU Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 303 ASN Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain k residue 346 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 54 LEU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 314 LEU Chi-restraints excluded: chain l residue 368 VAL Chi-restraints excluded: chain l residue 410 VAL Chi-restraints excluded: chain l residue 416 MET Chi-restraints excluded: chain l residue 417 THR Chi-restraints excluded: chain l residue 428 ILE Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 987 optimal weight: 8.9990 chunk 637 optimal weight: 6.9990 chunk 953 optimal weight: 6.9990 chunk 480 optimal weight: 10.0000 chunk 313 optimal weight: 10.0000 chunk 309 optimal weight: 0.7980 chunk 1014 optimal weight: 30.0000 chunk 1087 optimal weight: 20.0000 chunk 789 optimal weight: 8.9990 chunk 148 optimal weight: 0.0770 chunk 1254 optimal weight: 9.9990 overall best weight: 4.7744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 197 GLN ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 321 GLN E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN ** G 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 321 GLN ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 23 ASN ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 297 GLN ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 23 ASN W 197 GLN ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 197 GLN ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 321 GLN 2 23 ASN ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 23 ASN ** 4 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 321 GLN ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 23 ASN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 179 GLN ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 297 GLN f 394 GLN ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 ASN k 197 GLN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8600 moved from start: 0.3483 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 133368 Z= 0.222 Angle : 0.697 12.644 182160 Z= 0.344 Chirality : 0.048 0.217 20400 Planarity : 0.004 0.074 23760 Dihedral : 5.361 29.470 18182 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.63 % Favored : 89.37 % Rotamer: Outliers : 4.43 % Allowed : 16.54 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.18 (0.06), residues: 16680 helix: -0.68 (0.08), residues: 5112 sheet: -2.92 (0.10), residues: 2256 loop : -2.84 (0.06), residues: 9312 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP h 344 HIS 0.002 0.001 HIS k 292 PHE 0.019 0.001 PHE I 212 TYR 0.019 0.001 TYR 9 389 ARG 0.006 0.000 ARG P 285 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2082 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 607 poor density : 1475 time to evaluate : 10.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 270 LEU cc_start: 0.9383 (OUTLIER) cc_final: 0.9160 (tt) REVERT: A 284 LYS cc_start: 0.9210 (ttpp) cc_final: 0.8902 (ttmm) REVERT: A 322 GLU cc_start: 0.8447 (pm20) cc_final: 0.7811 (pm20) REVERT: A 323 GLU cc_start: 0.7742 (pm20) cc_final: 0.6983 (pm20) REVERT: A 346 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9071 (pp) REVERT: B 301 ASP cc_start: 0.8378 (t70) cc_final: 0.8155 (t0) REVERT: C 15 ASP cc_start: 0.8260 (t0) cc_final: 0.7865 (t0) REVERT: C 284 LYS cc_start: 0.9175 (ttpp) cc_final: 0.8894 (ttmm) REVERT: C 322 GLU cc_start: 0.8262 (pm20) cc_final: 0.7911 (pm20) REVERT: C 323 GLU cc_start: 0.7869 (pm20) cc_final: 0.7505 (pm20) REVERT: D 314 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8581 (mm) REVERT: D 357 GLU cc_start: 0.8653 (pp20) cc_final: 0.8177 (pp20) REVERT: D 381 GLN cc_start: 0.9015 (tm-30) cc_final: 0.8741 (tt0) REVERT: E 15 ASP cc_start: 0.8676 (t0) cc_final: 0.8327 (t0) REVERT: E 300 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8835 (pp) REVERT: E 346 LEU cc_start: 0.9580 (OUTLIER) cc_final: 0.9362 (pt) REVERT: F 20 MET cc_start: 0.8947 (pmm) cc_final: 0.8530 (ppp) REVERT: F 314 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8418 (mm) REVERT: F 357 GLU cc_start: 0.8591 (pp20) cc_final: 0.8220 (pp20) REVERT: F 374 GLN cc_start: 0.8083 (tm-30) cc_final: 0.7635 (tm-30) REVERT: G 129 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8511 (pp) REVERT: G 270 LEU cc_start: 0.9462 (OUTLIER) cc_final: 0.8926 (tt) REVERT: G 300 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8760 (pp) REVERT: G 322 GLU cc_start: 0.8312 (pm20) cc_final: 0.7549 (pm20) REVERT: G 323 GLU cc_start: 0.7808 (pm20) cc_final: 0.7226 (pm20) REVERT: G 346 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9222 (pp) REVERT: H 180 HIS cc_start: 0.7967 (m-70) cc_final: 0.7602 (m170) REVERT: H 444 LYS cc_start: 0.9092 (ptpp) cc_final: 0.8492 (pptt) REVERT: I 23 ASN cc_start: 0.8108 (m-40) cc_final: 0.7343 (p0) REVERT: I 222 LEU cc_start: 0.7802 (OUTLIER) cc_final: 0.7105 (mm) REVERT: I 224 MET cc_start: 0.8565 (mpt) cc_final: 0.7851 (mpp) REVERT: J 314 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8775 (mm) REVERT: J 357 GLU cc_start: 0.8905 (pp20) cc_final: 0.8488 (pp20) REVERT: J 428 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9222 (mm) REVERT: K 224 MET cc_start: 0.9023 (OUTLIER) cc_final: 0.8388 (mtm) REVERT: K 277 GLN cc_start: 0.8363 (tp-100) cc_final: 0.8094 (tm-30) REVERT: K 297 GLN cc_start: 0.9316 (tt0) cc_final: 0.8861 (tt0) REVERT: K 319 MET cc_start: 0.7263 (mtm) cc_final: 0.6951 (mtm) REVERT: L 357 GLU cc_start: 0.8703 (pp20) cc_final: 0.8299 (pp20) REVERT: L 420 GLU cc_start: 0.7876 (OUTLIER) cc_final: 0.7568 (pm20) REVERT: M 81 LYS cc_start: 0.9162 (tttp) cc_final: 0.8871 (tppt) REVERT: M 100 ILE cc_start: 0.8947 (mm) cc_final: 0.8261 (mm) REVERT: M 270 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.8994 (tt) REVERT: M 315 LYS cc_start: 0.9005 (tptt) cc_final: 0.8715 (tptt) REVERT: M 342 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8089 (mt-10) REVERT: M 346 LEU cc_start: 0.9557 (OUTLIER) cc_final: 0.9263 (pt) REVERT: N 357 GLU cc_start: 0.8687 (pp20) cc_final: 0.8336 (pp20) REVERT: O 224 MET cc_start: 0.8009 (mpt) cc_final: 0.7321 (mpp) REVERT: O 270 LEU cc_start: 0.9290 (OUTLIER) cc_final: 0.9041 (tt) REVERT: O 297 GLN cc_start: 0.9274 (tt0) cc_final: 0.8745 (tt0) REVERT: P 135 ASP cc_start: 0.8573 (t0) cc_final: 0.8165 (p0) REVERT: P 357 GLU cc_start: 0.8819 (pp20) cc_final: 0.8336 (pp20) REVERT: P 416 MET cc_start: 0.8180 (mtm) cc_final: 0.7929 (mtm) REVERT: Q 12 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.8990 (pp) REVERT: Q 15 ASP cc_start: 0.8224 (t0) cc_final: 0.7700 (t0) REVERT: Q 23 ASN cc_start: 0.8125 (m-40) cc_final: 0.7472 (p0) REVERT: Q 222 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7088 (mm) REVERT: Q 315 LYS cc_start: 0.8654 (tptt) cc_final: 0.8415 (tptm) REVERT: Q 342 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8402 (mt-10) REVERT: R 135 ASP cc_start: 0.8741 (t0) cc_final: 0.8406 (p0) REVERT: R 309 GLU cc_start: 0.8611 (OUTLIER) cc_final: 0.8385 (mp0) REVERT: R 357 GLU cc_start: 0.8711 (pp20) cc_final: 0.8394 (pp20) REVERT: S 12 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8868 (pp) REVERT: S 129 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8704 (pp) REVERT: S 222 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7537 (mm) REVERT: S 315 LYS cc_start: 0.8939 (tptt) cc_final: 0.8496 (tppt) REVERT: T 135 ASP cc_start: 0.8515 (t0) cc_final: 0.8007 (p0) REVERT: T 314 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8267 (mm) REVERT: T 357 GLU cc_start: 0.8842 (pp20) cc_final: 0.8317 (pp20) REVERT: T 374 GLN cc_start: 0.7550 (tm-30) cc_final: 0.7308 (tm-30) REVERT: T 378 LYS cc_start: 0.8789 (tmmt) cc_final: 0.8510 (tmmt) REVERT: U 15 ASP cc_start: 0.8340 (t0) cc_final: 0.8105 (t0) REVERT: U 100 ILE cc_start: 0.9046 (mm) cc_final: 0.8652 (mm) REVERT: U 129 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8705 (pp) REVERT: U 224 MET cc_start: 0.8844 (mpt) cc_final: 0.7921 (mpp) REVERT: U 270 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.8995 (tt) REVERT: U 300 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8815 (pp) REVERT: U 315 LYS cc_start: 0.9131 (tmtm) cc_final: 0.8675 (tptt) REVERT: U 346 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9368 (pp) REVERT: V 357 GLU cc_start: 0.8655 (pp20) cc_final: 0.8355 (pp20) REVERT: V 415 THR cc_start: 0.9206 (p) cc_final: 0.9001 (p) REVERT: V 420 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7818 (pm20) REVERT: W 129 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8787 (pp) REVERT: W 197 GLN cc_start: 0.9173 (mm-40) cc_final: 0.8932 (mm-40) REVERT: W 270 LEU cc_start: 0.9418 (OUTLIER) cc_final: 0.9106 (tt) REVERT: W 300 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8678 (pp) REVERT: W 342 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8489 (mt-10) REVERT: W 346 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9304 (pt) REVERT: X 31 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9225 (pt) REVERT: X 314 LEU cc_start: 0.8843 (OUTLIER) cc_final: 0.8383 (mm) REVERT: X 357 GLU cc_start: 0.8723 (pp20) cc_final: 0.8421 (pp20) REVERT: X 374 GLN cc_start: 0.7766 (tm-30) cc_final: 0.7494 (tm-30) REVERT: X 381 GLN cc_start: 0.8848 (tm-30) cc_final: 0.8285 (tm-30) REVERT: X 428 ILE cc_start: 0.9555 (OUTLIER) cc_final: 0.9288 (mm) REVERT: Y 15 ASP cc_start: 0.8335 (t0) cc_final: 0.8056 (t0) REVERT: Y 284 LYS cc_start: 0.9167 (ttpp) cc_final: 0.8888 (ttmm) REVERT: Y 322 GLU cc_start: 0.8263 (pm20) cc_final: 0.7912 (pm20) REVERT: Y 323 GLU cc_start: 0.7871 (pm20) cc_final: 0.7505 (pm20) REVERT: Z 314 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8580 (mm) REVERT: Z 357 GLU cc_start: 0.8655 (pp20) cc_final: 0.8181 (pp20) REVERT: Z 381 GLN cc_start: 0.9007 (tm-30) cc_final: 0.8743 (tt0) REVERT: 0 270 LEU cc_start: 0.9381 (OUTLIER) cc_final: 0.9166 (tt) REVERT: 0 284 LYS cc_start: 0.9217 (ttpp) cc_final: 0.8901 (ttmm) REVERT: 0 322 GLU cc_start: 0.8463 (pm20) cc_final: 0.7900 (pm20) REVERT: 0 323 GLU cc_start: 0.7748 (pm20) cc_final: 0.7026 (pm20) REVERT: 0 346 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9074 (pp) REVERT: 1 301 ASP cc_start: 0.8375 (t70) cc_final: 0.8156 (t0) REVERT: 2 15 ASP cc_start: 0.8675 (t0) cc_final: 0.8323 (t0) REVERT: 2 300 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8835 (pp) REVERT: 2 346 LEU cc_start: 0.9583 (OUTLIER) cc_final: 0.9364 (pt) REVERT: 3 20 MET cc_start: 0.8942 (pmm) cc_final: 0.8527 (ppp) REVERT: 3 314 LEU cc_start: 0.8867 (OUTLIER) cc_final: 0.8413 (mm) REVERT: 3 357 GLU cc_start: 0.8590 (pp20) cc_final: 0.8219 (pp20) REVERT: 3 374 GLN cc_start: 0.7972 (tm-30) cc_final: 0.7429 (tm-30) REVERT: 4 129 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8513 (pp) REVERT: 4 270 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.8925 (tt) REVERT: 4 300 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8758 (pp) REVERT: 4 322 GLU cc_start: 0.8320 (pm20) cc_final: 0.7554 (pm20) REVERT: 4 323 GLU cc_start: 0.7809 (pm20) cc_final: 0.7225 (pm20) REVERT: 4 346 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9222 (pp) REVERT: 5 180 HIS cc_start: 0.7962 (m-70) cc_final: 0.7601 (m170) REVERT: 5 444 LYS cc_start: 0.9093 (ptpp) cc_final: 0.8493 (pptt) REVERT: 6 23 ASN cc_start: 0.8108 (m-40) cc_final: 0.7343 (p0) REVERT: 6 222 LEU cc_start: 0.7804 (OUTLIER) cc_final: 0.7104 (mm) REVERT: 6 224 MET cc_start: 0.8572 (mpt) cc_final: 0.7847 (mpp) REVERT: 7 314 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8774 (mm) REVERT: 7 357 GLU cc_start: 0.8908 (pp20) cc_final: 0.8488 (pp20) REVERT: 7 428 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.9215 (mm) REVERT: 8 224 MET cc_start: 0.9025 (OUTLIER) cc_final: 0.8393 (mtm) REVERT: 8 277 GLN cc_start: 0.8360 (tp-100) cc_final: 0.8096 (tm-30) REVERT: 8 297 GLN cc_start: 0.9314 (tt0) cc_final: 0.8860 (tt0) REVERT: 8 319 MET cc_start: 0.7267 (mtm) cc_final: 0.6953 (mtm) REVERT: 9 20 MET cc_start: 0.8818 (OUTLIER) cc_final: 0.8059 (ppp) REVERT: 9 357 GLU cc_start: 0.8705 (pp20) cc_final: 0.8302 (pp20) REVERT: 9 420 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7518 (pm20) REVERT: a 81 LYS cc_start: 0.9160 (tttp) cc_final: 0.8868 (tppt) REVERT: a 100 ILE cc_start: 0.8946 (mm) cc_final: 0.8262 (mm) REVERT: a 270 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8992 (tt) REVERT: a 315 LYS cc_start: 0.9006 (tptt) cc_final: 0.8716 (tptt) REVERT: a 342 GLU cc_start: 0.8457 (mt-10) cc_final: 0.8085 (mt-10) REVERT: a 346 LEU cc_start: 0.9562 (OUTLIER) cc_final: 0.9265 (pt) REVERT: b 357 GLU cc_start: 0.8681 (pp20) cc_final: 0.8334 (pp20) REVERT: c 224 MET cc_start: 0.8004 (mpt) cc_final: 0.7318 (mpp) REVERT: c 270 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.9044 (tt) REVERT: c 297 GLN cc_start: 0.9270 (tt0) cc_final: 0.8745 (tt0) REVERT: d 135 ASP cc_start: 0.8572 (t0) cc_final: 0.8164 (p0) REVERT: d 179 GLN cc_start: 0.8912 (OUTLIER) cc_final: 0.8428 (pm20) REVERT: d 357 GLU cc_start: 0.8825 (pp20) cc_final: 0.8347 (pp20) REVERT: d 416 MET cc_start: 0.8178 (mtm) cc_final: 0.7934 (mtm) REVERT: e 12 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.8990 (pp) REVERT: e 15 ASP cc_start: 0.8222 (t0) cc_final: 0.7695 (t0) REVERT: e 23 ASN cc_start: 0.8125 (m-40) cc_final: 0.7475 (p0) REVERT: e 222 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7086 (mm) REVERT: e 315 LYS cc_start: 0.8652 (tptt) cc_final: 0.8412 (tptm) REVERT: e 342 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8405 (mt-10) REVERT: f 135 ASP cc_start: 0.8740 (t0) cc_final: 0.8404 (p0) REVERT: f 309 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.8383 (mp0) REVERT: g 12 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8935 (pp) REVERT: g 129 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8693 (pp) REVERT: g 222 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7537 (mm) REVERT: g 315 LYS cc_start: 0.8941 (tptt) cc_final: 0.8499 (tppt) REVERT: h 135 ASP cc_start: 0.8517 (t0) cc_final: 0.8025 (p0) REVERT: h 314 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8269 (mm) REVERT: h 357 GLU cc_start: 0.8846 (pp20) cc_final: 0.8323 (pp20) REVERT: h 378 LYS cc_start: 0.8761 (tmmt) cc_final: 0.8516 (tmmt) REVERT: i 15 ASP cc_start: 0.8347 (t0) cc_final: 0.8111 (t0) REVERT: i 100 ILE cc_start: 0.9047 (mm) cc_final: 0.8654 (mm) REVERT: i 129 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8705 (pp) REVERT: i 224 MET cc_start: 0.8843 (mpt) cc_final: 0.7926 (mpp) REVERT: i 270 LEU cc_start: 0.9326 (OUTLIER) cc_final: 0.8994 (tt) REVERT: i 300 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8806 (pp) REVERT: i 315 LYS cc_start: 0.9131 (tmtm) cc_final: 0.8679 (tptt) REVERT: i 346 LEU cc_start: 0.9601 (OUTLIER) cc_final: 0.9364 (pp) REVERT: j 357 GLU cc_start: 0.8650 (pp20) cc_final: 0.8353 (pp20) REVERT: j 415 THR cc_start: 0.9221 (p) cc_final: 0.9017 (p) REVERT: j 420 GLU cc_start: 0.8202 (OUTLIER) cc_final: 0.7823 (pm20) REVERT: k 14 GLU cc_start: 0.8620 (mp0) cc_final: 0.8260 (mm-30) REVERT: k 15 ASP cc_start: 0.8324 (t0) cc_final: 0.8002 (t70) REVERT: k 129 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8783 (pp) REVERT: k 197 GLN cc_start: 0.9172 (mm-40) cc_final: 0.8931 (mm-40) REVERT: k 270 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9109 (tt) REVERT: k 300 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8683 (pp) REVERT: k 342 GLU cc_start: 0.8718 (mt-10) cc_final: 0.8482 (mt-10) REVERT: k 346 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9300 (pt) REVERT: l 31 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9225 (pt) REVERT: l 314 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8380 (mm) REVERT: l 357 GLU cc_start: 0.8713 (pp20) cc_final: 0.8417 (pp20) REVERT: l 374 GLN cc_start: 0.7763 (tm-30) cc_final: 0.7491 (tm-30) REVERT: l 381 GLN cc_start: 0.8847 (tm-30) cc_final: 0.8281 (tm-30) REVERT: l 428 ILE cc_start: 0.9555 (OUTLIER) cc_final: 0.9284 (mm) outliers start: 607 outliers final: 437 residues processed: 1959 average time/residue: 0.9554 time to fit residues: 3395.8058 Evaluate side-chains 1911 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 513 poor density : 1398 time to evaluate : 10.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 142 LYS Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 20 MET Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 55 ASP Chi-restraints excluded: chain D residue 126 CYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain E residue 346 LEU Chi-restraints excluded: chain F residue 39 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 126 CYS Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain G residue 12 LEU Chi-restraints excluded: chain G residue 23 ASN Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 270 LEU Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 55 ASP Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 245 ASP Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 319 MET Chi-restraints excluded: chain I residue 330 ILE Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 55 ASP Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 76 MET Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 208 VAL Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 224 MET Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain K residue 333 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 55 ASP Chi-restraints excluded: chain L residue 126 CYS Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 39 LEU Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 142 LYS Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 317 LEU Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 345 ILE Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 55 ASP Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 385 ASP Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 432 MET Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 12 LEU Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain Q residue 330 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 309 GLU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 300 LEU Chi-restraints excluded: chain S residue 323 GLU Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 142 LYS Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain U residue 346 LEU Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 55 ASP Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 178 ASP Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain W residue 23 ASN Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 303 ASN Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain W residue 323 GLU Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 346 LEU Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 126 CYS Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 185 LEU Chi-restraints excluded: chain X residue 314 LEU Chi-restraints excluded: chain X residue 416 MET Chi-restraints excluded: chain X residue 417 THR Chi-restraints excluded: chain X residue 428 ILE Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 142 LYS Chi-restraints excluded: chain Y residue 147 MET Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 55 ASP Chi-restraints excluded: chain Z residue 126 CYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 142 LYS Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 20 MET Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 185 LEU Chi-restraints excluded: chain 1 residue 296 LEU Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 27 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 222 LEU Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 300 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 2 residue 346 LEU Chi-restraints excluded: chain 3 residue 39 LEU Chi-restraints excluded: chain 3 residue 55 ASP Chi-restraints excluded: chain 3 residue 126 CYS Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 4 residue 12 LEU Chi-restraints excluded: chain 4 residue 23 ASN Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 270 LEU Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 333 ILE Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 55 ASP Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 129 LEU Chi-restraints excluded: chain 6 residue 142 LYS Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 245 ASP Chi-restraints excluded: chain 6 residue 300 LEU Chi-restraints excluded: chain 6 residue 319 MET Chi-restraints excluded: chain 6 residue 330 ILE Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 55 ASP Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 76 MET Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 208 VAL Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 224 MET Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 8 residue 333 ILE Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 20 MET Chi-restraints excluded: chain 9 residue 55 ASP Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain 9 residue 420 GLU Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 346 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 39 LEU Chi-restraints excluded: chain b residue 55 ASP Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 419 ASP Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 142 LYS Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 222 LEU Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 317 LEU Chi-restraints excluded: chain c residue 323 GLU Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 345 ILE Chi-restraints excluded: chain c residue 346 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 179 GLN Chi-restraints excluded: chain d residue 385 ASP Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 12 LEU Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain e residue 330 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 55 ASP Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 309 GLU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 300 LEU Chi-restraints excluded: chain g residue 323 GLU Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 142 LYS Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain i residue 346 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 23 SER Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 178 ASP Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 420 GLU Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain k residue 23 ASN Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 303 ASN Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain k residue 323 GLU Chi-restraints excluded: chain k residue 330 ILE Chi-restraints excluded: chain k residue 346 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 185 LEU Chi-restraints excluded: chain l residue 314 LEU Chi-restraints excluded: chain l residue 416 MET Chi-restraints excluded: chain l residue 417 THR Chi-restraints excluded: chain l residue 428 ILE Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1451 optimal weight: 20.0000 chunk 1529 optimal weight: 7.9990 chunk 1395 optimal weight: 8.9990 chunk 1487 optimal weight: 20.0000 chunk 1528 optimal weight: 7.9990 chunk 895 optimal weight: 9.9990 chunk 647 optimal weight: 4.9990 chunk 1167 optimal weight: 8.9990 chunk 456 optimal weight: 20.0000 chunk 1344 optimal weight: 4.9990 chunk 1406 optimal weight: 0.2980 overall best weight: 5.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 326 GLN E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 197 GLN ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 ASN ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 23 ASN ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 ASN ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 23 ASN ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 326 GLN 2 23 ASN ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 246 ASN 6 197 GLN ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 23 ASN ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 23 ASN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 196 ASN ** c 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 ASN ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8608 moved from start: 0.3568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 133368 Z= 0.235 Angle : 0.702 12.503 182160 Z= 0.347 Chirality : 0.048 0.216 20400 Planarity : 0.004 0.084 23760 Dihedral : 5.343 29.887 18182 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.93 % Favored : 89.07 % Rotamer: Outliers : 4.12 % Allowed : 16.83 % Favored : 79.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.13 (0.06), residues: 16680 helix: -0.58 (0.08), residues: 5064 sheet: -3.10 (0.09), residues: 2544 loop : -2.72 (0.06), residues: 9072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP h 344 HIS 0.005 0.001 HIS d 180 PHE 0.033 0.001 PHE i 212 TYR 0.019 0.001 TYR V 389 ARG 0.006 0.000 ARG B 285 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2011 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 564 poor density : 1447 time to evaluate : 10.701 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: A 270 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9155 (tt) REVERT: A 284 LYS cc_start: 0.9209 (ttpp) cc_final: 0.8898 (ttmm) REVERT: A 322 GLU cc_start: 0.8408 (pm20) cc_final: 0.7786 (pm20) REVERT: A 323 GLU cc_start: 0.7756 (pm20) cc_final: 0.6979 (pm20) REVERT: A 346 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9106 (pp) REVERT: B 152 GLU cc_start: 0.8290 (pt0) cc_final: 0.8040 (pm20) REVERT: B 301 ASP cc_start: 0.8397 (t70) cc_final: 0.8175 (t0) REVERT: B 357 GLU cc_start: 0.8753 (pp20) cc_final: 0.8436 (pp20) REVERT: C 15 ASP cc_start: 0.8248 (t0) cc_final: 0.7849 (t0) REVERT: C 284 LYS cc_start: 0.9174 (ttpp) cc_final: 0.8869 (ttmm) REVERT: C 322 GLU cc_start: 0.8248 (pm20) cc_final: 0.7818 (pm20) REVERT: C 323 GLU cc_start: 0.7892 (pm20) cc_final: 0.7461 (pm20) REVERT: D 314 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8577 (mm) REVERT: D 357 GLU cc_start: 0.8604 (pp20) cc_final: 0.8155 (pp20) REVERT: D 381 GLN cc_start: 0.9028 (tm-30) cc_final: 0.8754 (tt0) REVERT: E 15 ASP cc_start: 0.8682 (t0) cc_final: 0.8335 (t0) REVERT: E 147 MET cc_start: 0.8514 (mtp) cc_final: 0.7866 (ttp) REVERT: E 300 LEU cc_start: 0.9214 (OUTLIER) cc_final: 0.8878 (pp) REVERT: E 346 LEU cc_start: 0.9590 (OUTLIER) cc_final: 0.9372 (pt) REVERT: F 20 MET cc_start: 0.9190 (pmm) cc_final: 0.8828 (ppp) REVERT: F 314 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8373 (mm) REVERT: F 357 GLU cc_start: 0.8585 (pp20) cc_final: 0.8216 (pp20) REVERT: F 374 GLN cc_start: 0.8115 (tm-30) cc_final: 0.7657 (tm-30) REVERT: G 129 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8523 (pp) REVERT: G 270 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.8934 (tt) REVERT: G 300 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8778 (pp) REVERT: G 319 MET cc_start: 0.7609 (mtp) cc_final: 0.7199 (mtp) REVERT: G 322 GLU cc_start: 0.8271 (pm20) cc_final: 0.8017 (pm20) REVERT: G 323 GLU cc_start: 0.7870 (pm20) cc_final: 0.7449 (pm20) REVERT: G 346 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9231 (pp) REVERT: H 357 GLU cc_start: 0.8741 (pp20) cc_final: 0.8368 (pp20) REVERT: H 444 LYS cc_start: 0.9130 (ptpp) cc_final: 0.8481 (pptt) REVERT: I 23 ASN cc_start: 0.8093 (m-40) cc_final: 0.7347 (p0) REVERT: I 222 LEU cc_start: 0.7704 (OUTLIER) cc_final: 0.7010 (mm) REVERT: I 224 MET cc_start: 0.8598 (mpt) cc_final: 0.7822 (mpp) REVERT: J 314 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8768 (mm) REVERT: J 428 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9226 (mm) REVERT: K 224 MET cc_start: 0.9032 (mtm) cc_final: 0.8394 (mtm) REVERT: K 277 GLN cc_start: 0.8362 (tp-100) cc_final: 0.8098 (tm-30) REVERT: K 297 GLN cc_start: 0.9324 (tt0) cc_final: 0.8872 (tt0) REVERT: K 319 MET cc_start: 0.7246 (mtm) cc_final: 0.6946 (mtm) REVERT: L 357 GLU cc_start: 0.8712 (pp20) cc_final: 0.8302 (pp20) REVERT: L 416 MET cc_start: 0.8878 (mtm) cc_final: 0.8313 (mtt) REVERT: L 420 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7692 (pm20) REVERT: M 81 LYS cc_start: 0.9158 (tttp) cc_final: 0.8870 (tppt) REVERT: M 100 ILE cc_start: 0.8944 (mm) cc_final: 0.8289 (mm) REVERT: M 270 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.8991 (tt) REVERT: M 315 LYS cc_start: 0.9020 (tptt) cc_final: 0.8708 (tptt) REVERT: M 323 GLU cc_start: 0.7690 (pm20) cc_final: 0.7382 (mp0) REVERT: M 342 GLU cc_start: 0.8432 (mt-10) cc_final: 0.8046 (mt-10) REVERT: M 346 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9274 (pt) REVERT: N 357 GLU cc_start: 0.8679 (pp20) cc_final: 0.8373 (pp20) REVERT: O 224 MET cc_start: 0.8008 (mpt) cc_final: 0.7341 (mpp) REVERT: O 270 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9033 (tt) REVERT: O 297 GLN cc_start: 0.9274 (tt0) cc_final: 0.8774 (tt0) REVERT: P 135 ASP cc_start: 0.8591 (t0) cc_final: 0.8168 (p0) REVERT: P 357 GLU cc_start: 0.8813 (pp20) cc_final: 0.8364 (pp20) REVERT: Q 15 ASP cc_start: 0.8239 (t0) cc_final: 0.7696 (t0) REVERT: Q 23 ASN cc_start: 0.8130 (m-40) cc_final: 0.7473 (p0) REVERT: Q 222 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7110 (mm) REVERT: Q 315 LYS cc_start: 0.8664 (tptt) cc_final: 0.8438 (tptm) REVERT: Q 342 GLU cc_start: 0.8641 (mt-10) cc_final: 0.8369 (mt-10) REVERT: R 135 ASP cc_start: 0.8757 (t0) cc_final: 0.8412 (p0) REVERT: R 357 GLU cc_start: 0.8772 (pp20) cc_final: 0.8418 (pp20) REVERT: S 12 LEU cc_start: 0.9292 (OUTLIER) cc_final: 0.8942 (pp) REVERT: S 129 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8708 (pp) REVERT: S 222 LEU cc_start: 0.8153 (OUTLIER) cc_final: 0.7561 (mm) REVERT: S 315 LYS cc_start: 0.8951 (tptt) cc_final: 0.8509 (tppt) REVERT: T 135 ASP cc_start: 0.8537 (t0) cc_final: 0.8022 (p0) REVERT: T 314 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8281 (mm) REVERT: T 357 GLU cc_start: 0.8847 (pp20) cc_final: 0.8328 (pp20) REVERT: T 374 GLN cc_start: 0.7498 (tm-30) cc_final: 0.7246 (tm-30) REVERT: T 378 LYS cc_start: 0.8789 (tmmt) cc_final: 0.8514 (tmmt) REVERT: U 15 ASP cc_start: 0.8381 (t0) cc_final: 0.8108 (t0) REVERT: U 100 ILE cc_start: 0.9054 (mm) cc_final: 0.8664 (mm) REVERT: U 129 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8689 (pp) REVERT: U 147 MET cc_start: 0.8895 (mtp) cc_final: 0.8605 (mmm) REVERT: U 224 MET cc_start: 0.8826 (mpt) cc_final: 0.7911 (mpp) REVERT: U 270 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8990 (tt) REVERT: U 300 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8822 (pp) REVERT: U 315 LYS cc_start: 0.9160 (tmtm) cc_final: 0.8735 (tptt) REVERT: U 346 LEU cc_start: 0.9605 (OUTLIER) cc_final: 0.9360 (pp) REVERT: V 357 GLU cc_start: 0.8659 (pp20) cc_final: 0.8360 (pp20) REVERT: V 415 THR cc_start: 0.9194 (p) cc_final: 0.8955 (p) REVERT: V 420 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7799 (pm20) REVERT: W 129 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8809 (pp) REVERT: W 197 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8935 (mm-40) REVERT: W 265 LYS cc_start: 0.9363 (tmmt) cc_final: 0.8997 (tppt) REVERT: W 270 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9117 (tt) REVERT: W 300 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8712 (pp) REVERT: W 346 LEU cc_start: 0.9538 (OUTLIER) cc_final: 0.9334 (pt) REVERT: X 13 GLU cc_start: 0.7467 (tm-30) cc_final: 0.6991 (tm-30) REVERT: X 31 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9229 (pt) REVERT: X 314 LEU cc_start: 0.8833 (OUTLIER) cc_final: 0.8370 (mm) REVERT: X 357 GLU cc_start: 0.8729 (pp20) cc_final: 0.8436 (pp20) REVERT: X 374 GLN cc_start: 0.7800 (tm-30) cc_final: 0.7517 (tm-30) REVERT: X 381 GLN cc_start: 0.8844 (tm-30) cc_final: 0.8521 (tm-30) REVERT: X 428 ILE cc_start: 0.9591 (OUTLIER) cc_final: 0.9345 (mm) REVERT: Y 15 ASP cc_start: 0.8322 (t0) cc_final: 0.8050 (t0) REVERT: Y 284 LYS cc_start: 0.9167 (ttpp) cc_final: 0.8864 (ttmm) REVERT: Y 322 GLU cc_start: 0.8257 (pm20) cc_final: 0.7823 (pm20) REVERT: Y 323 GLU cc_start: 0.7892 (pm20) cc_final: 0.7457 (pm20) REVERT: Z 314 LEU cc_start: 0.8874 (OUTLIER) cc_final: 0.8575 (mm) REVERT: Z 357 GLU cc_start: 0.8605 (pp20) cc_final: 0.8154 (pp20) REVERT: Z 381 GLN cc_start: 0.9022 (tm-30) cc_final: 0.8757 (tt0) REVERT: 0 270 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9151 (tt) REVERT: 0 284 LYS cc_start: 0.9212 (ttpp) cc_final: 0.8896 (ttmm) REVERT: 0 322 GLU cc_start: 0.8424 (pm20) cc_final: 0.7820 (pm20) REVERT: 0 323 GLU cc_start: 0.7761 (pm20) cc_final: 0.6997 (pm20) REVERT: 0 346 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9111 (pp) REVERT: 1 152 GLU cc_start: 0.8285 (pt0) cc_final: 0.8041 (pm20) REVERT: 1 301 ASP cc_start: 0.8392 (t70) cc_final: 0.8173 (t0) REVERT: 1 357 GLU cc_start: 0.8750 (pp20) cc_final: 0.8425 (pp20) REVERT: 2 15 ASP cc_start: 0.8683 (t0) cc_final: 0.8332 (t0) REVERT: 2 147 MET cc_start: 0.8516 (mtp) cc_final: 0.7873 (ttp) REVERT: 2 300 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8878 (pp) REVERT: 2 346 LEU cc_start: 0.9592 (OUTLIER) cc_final: 0.9374 (pt) REVERT: 3 20 MET cc_start: 0.9185 (pmm) cc_final: 0.8826 (ppp) REVERT: 3 314 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8370 (mm) REVERT: 3 357 GLU cc_start: 0.8582 (pp20) cc_final: 0.8214 (pp20) REVERT: 3 374 GLN cc_start: 0.7850 (tm-30) cc_final: 0.7336 (tm-30) REVERT: 4 129 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8524 (pp) REVERT: 4 270 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.8931 (tt) REVERT: 4 300 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8773 (pp) REVERT: 4 319 MET cc_start: 0.7604 (mtp) cc_final: 0.7199 (mtp) REVERT: 4 322 GLU cc_start: 0.8274 (pm20) cc_final: 0.8020 (pm20) REVERT: 4 323 GLU cc_start: 0.7866 (pm20) cc_final: 0.7446 (pm20) REVERT: 4 346 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9228 (pp) REVERT: 5 357 GLU cc_start: 0.8743 (pp20) cc_final: 0.8366 (pp20) REVERT: 5 444 LYS cc_start: 0.9130 (ptpp) cc_final: 0.8482 (pptt) REVERT: 6 23 ASN cc_start: 0.8093 (m-40) cc_final: 0.7347 (p0) REVERT: 6 222 LEU cc_start: 0.7703 (OUTLIER) cc_final: 0.7010 (mm) REVERT: 6 224 MET cc_start: 0.8597 (mpt) cc_final: 0.7817 (mpp) REVERT: 7 314 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8767 (mm) REVERT: 7 428 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.9220 (mm) REVERT: 8 224 MET cc_start: 0.9038 (mtm) cc_final: 0.8396 (mtm) REVERT: 8 277 GLN cc_start: 0.8362 (tp-100) cc_final: 0.8100 (tm-30) REVERT: 8 297 GLN cc_start: 0.9323 (tt0) cc_final: 0.8869 (tt0) REVERT: 8 319 MET cc_start: 0.7251 (mtm) cc_final: 0.6951 (mtm) REVERT: 9 20 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.7951 (ppp) REVERT: 9 357 GLU cc_start: 0.8708 (pp20) cc_final: 0.8310 (pp20) REVERT: 9 416 MET cc_start: 0.8857 (mtm) cc_final: 0.8298 (mtt) REVERT: 9 420 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7534 (pm20) REVERT: a 81 LYS cc_start: 0.9156 (tttp) cc_final: 0.8866 (tppt) REVERT: a 100 ILE cc_start: 0.8946 (mm) cc_final: 0.8291 (mm) REVERT: a 270 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8991 (tt) REVERT: a 315 LYS cc_start: 0.9022 (tptt) cc_final: 0.8709 (tptt) REVERT: a 323 GLU cc_start: 0.7697 (pm20) cc_final: 0.7379 (mp0) REVERT: a 342 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8044 (mt-10) REVERT: a 346 LEU cc_start: 0.9568 (OUTLIER) cc_final: 0.9278 (pt) REVERT: b 357 GLU cc_start: 0.8673 (pp20) cc_final: 0.8371 (pp20) REVERT: c 224 MET cc_start: 0.8009 (mpt) cc_final: 0.7340 (mpp) REVERT: c 270 LEU cc_start: 0.9288 (OUTLIER) cc_final: 0.9036 (tt) REVERT: c 297 GLN cc_start: 0.9275 (tt0) cc_final: 0.8773 (tt0) REVERT: d 135 ASP cc_start: 0.8590 (t0) cc_final: 0.8169 (p0) REVERT: d 357 GLU cc_start: 0.8822 (pp20) cc_final: 0.8376 (pp20) REVERT: e 15 ASP cc_start: 0.8237 (t0) cc_final: 0.7692 (t0) REVERT: e 23 ASN cc_start: 0.8133 (m-40) cc_final: 0.7476 (p0) REVERT: e 222 LEU cc_start: 0.7666 (OUTLIER) cc_final: 0.7110 (mm) REVERT: e 315 LYS cc_start: 0.8661 (tptt) cc_final: 0.8435 (tptm) REVERT: e 342 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8367 (mt-10) REVERT: f 135 ASP cc_start: 0.8755 (t0) cc_final: 0.8412 (p0) REVERT: f 360 ILE cc_start: 0.9207 (pt) cc_final: 0.9005 (mt) REVERT: g 12 LEU cc_start: 0.9289 (OUTLIER) cc_final: 0.8955 (pp) REVERT: g 129 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8704 (pp) REVERT: g 222 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7522 (mm) REVERT: g 315 LYS cc_start: 0.8952 (tptt) cc_final: 0.8511 (tppt) REVERT: h 135 ASP cc_start: 0.8528 (t0) cc_final: 0.8024 (p0) REVERT: h 314 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8407 (mm) REVERT: h 357 GLU cc_start: 0.8849 (pp20) cc_final: 0.8317 (pp20) REVERT: h 378 LYS cc_start: 0.8762 (tmmt) cc_final: 0.8524 (tmmt) REVERT: i 15 ASP cc_start: 0.8383 (t0) cc_final: 0.8109 (t0) REVERT: i 100 ILE cc_start: 0.9058 (mm) cc_final: 0.8669 (mm) REVERT: i 129 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8686 (pp) REVERT: i 147 MET cc_start: 0.8897 (mtp) cc_final: 0.8604 (mmm) REVERT: i 224 MET cc_start: 0.8827 (mpt) cc_final: 0.7911 (mpp) REVERT: i 270 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8988 (tt) REVERT: i 300 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8816 (pp) REVERT: i 315 LYS cc_start: 0.9159 (tmtm) cc_final: 0.8737 (tptt) REVERT: i 346 LEU cc_start: 0.9603 (OUTLIER) cc_final: 0.9357 (pp) REVERT: j 357 GLU cc_start: 0.8655 (pp20) cc_final: 0.8358 (pp20) REVERT: j 415 THR cc_start: 0.9214 (p) cc_final: 0.8982 (p) REVERT: j 420 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7806 (pm20) REVERT: k 129 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8807 (pp) REVERT: k 197 GLN cc_start: 0.9176 (mm-40) cc_final: 0.8930 (mm-40) REVERT: k 265 LYS cc_start: 0.9359 (tmmt) cc_final: 0.9004 (tppt) REVERT: k 270 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9119 (tt) REVERT: k 300 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8716 (pp) REVERT: k 346 LEU cc_start: 0.9540 (OUTLIER) cc_final: 0.9332 (pt) REVERT: l 13 GLU cc_start: 0.7466 (tm-30) cc_final: 0.6994 (tm-30) REVERT: l 31 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9231 (pt) REVERT: l 314 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8368 (mm) REVERT: l 357 GLU cc_start: 0.8720 (pp20) cc_final: 0.8430 (pp20) REVERT: l 374 GLN cc_start: 0.7802 (tm-30) cc_final: 0.7515 (tm-30) REVERT: l 381 GLN cc_start: 0.8841 (tm-30) cc_final: 0.8518 (tm-30) REVERT: l 428 ILE cc_start: 0.9590 (OUTLIER) cc_final: 0.9343 (mm) outliers start: 564 outliers final: 440 residues processed: 1891 average time/residue: 0.9497 time to fit residues: 3256.7349 Evaluate side-chains 1905 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 509 poor density : 1396 time to evaluate : 10.623 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 142 LYS Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 55 ASP Chi-restraints excluded: chain D residue 126 CYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 446 THR Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain E residue 346 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 126 CYS Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain G residue 12 LEU Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 229 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 270 LEU Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 55 ASP Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 416 MET Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 245 ASP Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 330 ILE Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 55 ASP Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 76 MET Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 55 ASP Chi-restraints excluded: chain L residue 126 CYS Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 185 ASP Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 39 LEU Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 142 LYS Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 317 LEU Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 345 ILE Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 55 ASP Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 385 ASP Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 432 MET Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 5 THR Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain Q residue 300 LEU Chi-restraints excluded: chain Q residue 330 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 408 VAL Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 323 GLU Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 129 LEU Chi-restraints excluded: chain U residue 142 LYS Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 311 VAL Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain U residue 346 LEU Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 55 ASP Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 178 ASP Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain W residue 323 GLU Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 346 LEU Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 126 CYS Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 185 LEU Chi-restraints excluded: chain X residue 314 LEU Chi-restraints excluded: chain X residue 416 MET Chi-restraints excluded: chain X residue 417 THR Chi-restraints excluded: chain X residue 428 ILE Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 129 LEU Chi-restraints excluded: chain Y residue 147 MET Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 304 THR Chi-restraints excluded: chain Y residue 333 ILE Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 55 ASP Chi-restraints excluded: chain Z residue 126 CYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain Z residue 446 THR Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 142 LYS Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 185 LEU Chi-restraints excluded: chain 1 residue 296 LEU Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 27 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 222 LEU Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 300 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 2 residue 346 LEU Chi-restraints excluded: chain 3 residue 55 ASP Chi-restraints excluded: chain 3 residue 126 CYS Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 4 residue 12 LEU Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 229 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 270 LEU Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 330 ILE Chi-restraints excluded: chain 4 residue 333 ILE Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 55 ASP Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 416 MET Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 5 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 245 ASP Chi-restraints excluded: chain 6 residue 300 LEU Chi-restraints excluded: chain 6 residue 330 ILE Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 55 ASP Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 428 ILE Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 76 MET Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 20 MET Chi-restraints excluded: chain 9 residue 55 ASP Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain 9 residue 420 GLU Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 185 ASP Chi-restraints excluded: chain a residue 208 VAL Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 346 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 39 LEU Chi-restraints excluded: chain b residue 55 ASP Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 419 ASP Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 5 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 142 LYS Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 222 LEU Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 317 LEU Chi-restraints excluded: chain c residue 323 GLU Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 345 ILE Chi-restraints excluded: chain c residue 346 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 385 ASP Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 5 THR Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain e residue 300 LEU Chi-restraints excluded: chain e residue 330 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 55 ASP Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 408 VAL Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 323 GLU Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 142 LYS Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 311 VAL Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain i residue 346 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 178 ASP Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 420 GLU Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain k residue 323 GLU Chi-restraints excluded: chain k residue 330 ILE Chi-restraints excluded: chain k residue 346 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 185 LEU Chi-restraints excluded: chain l residue 314 LEU Chi-restraints excluded: chain l residue 416 MET Chi-restraints excluded: chain l residue 417 THR Chi-restraints excluded: chain l residue 428 ILE Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 1482 optimal weight: 6.9990 chunk 976 optimal weight: 30.0000 chunk 1572 optimal weight: 10.0000 chunk 959 optimal weight: 10.0000 chunk 746 optimal weight: 20.0000 chunk 1093 optimal weight: 20.0000 chunk 1649 optimal weight: 0.7980 chunk 1518 optimal weight: 5.9990 chunk 1313 optimal weight: 20.0000 chunk 136 optimal weight: 0.9980 chunk 1014 optimal weight: 30.0000 overall best weight: 4.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 326 GLN E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN G 246 ASN ** G 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 ASN ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 23 ASN M 297 GLN ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 321 GLN ** V 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 326 GLN 2 23 ASN ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 23 ASN ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 23 ASN ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 23 ASN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 297 GLN ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 321 GLN ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.3651 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 133368 Z= 0.229 Angle : 0.704 11.681 182160 Z= 0.349 Chirality : 0.048 0.218 20400 Planarity : 0.004 0.077 23760 Dihedral : 5.328 28.911 18180 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 9.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.74 % Favored : 89.26 % Rotamer: Outliers : 3.96 % Allowed : 17.18 % Favored : 78.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.02 (0.06), residues: 16680 helix: -0.33 (0.08), residues: 4920 sheet: -3.08 (0.09), residues: 2544 loop : -2.71 (0.06), residues: 9216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP l 344 HIS 0.003 0.001 HIS d 180 PHE 0.033 0.001 PHE i 212 TYR 0.019 0.001 TYR b 389 ARG 0.006 0.000 ARG 1 285 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33360 Ramachandran restraints generated. 16680 Oldfield, 0 Emsley, 16680 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1971 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 1428 time to evaluate : 10.808 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 224 MET cc_start: 0.8756 (mpp) cc_final: 0.8554 (mtm) REVERT: A 270 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.9146 (tt) REVERT: A 284 LYS cc_start: 0.9205 (ttpp) cc_final: 0.8904 (ttmm) REVERT: A 322 GLU cc_start: 0.8375 (pm20) cc_final: 0.7687 (pm20) REVERT: A 323 GLU cc_start: 0.7762 (pm20) cc_final: 0.6899 (pm20) REVERT: A 346 LEU cc_start: 0.9416 (OUTLIER) cc_final: 0.9091 (pp) REVERT: B 152 GLU cc_start: 0.8283 (pt0) cc_final: 0.7937 (pm20) REVERT: B 301 ASP cc_start: 0.8618 (t70) cc_final: 0.8335 (t0) REVERT: B 357 GLU cc_start: 0.8757 (pp20) cc_final: 0.8448 (pp20) REVERT: C 15 ASP cc_start: 0.8269 (t0) cc_final: 0.7985 (t0) REVERT: C 284 LYS cc_start: 0.9186 (ttpp) cc_final: 0.8869 (ttmm) REVERT: C 322 GLU cc_start: 0.8258 (pm20) cc_final: 0.7835 (pm20) REVERT: C 323 GLU cc_start: 0.7910 (pm20) cc_final: 0.7482 (pm20) REVERT: D 314 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8578 (mm) REVERT: D 357 GLU cc_start: 0.8598 (pp20) cc_final: 0.8202 (pp20) REVERT: D 381 GLN cc_start: 0.9029 (tm-30) cc_final: 0.8757 (tt0) REVERT: E 15 ASP cc_start: 0.8730 (t0) cc_final: 0.8407 (t0) REVERT: E 147 MET cc_start: 0.8250 (mtp) cc_final: 0.8039 (ttp) REVERT: E 300 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8851 (pp) REVERT: E 346 LEU cc_start: 0.9599 (OUTLIER) cc_final: 0.9387 (pt) REVERT: F 20 MET cc_start: 0.8430 (pmm) cc_final: 0.8047 (ppp) REVERT: F 314 LEU cc_start: 0.8816 (OUTLIER) cc_final: 0.8366 (mm) REVERT: F 357 GLU cc_start: 0.8577 (pp20) cc_final: 0.8215 (pp20) REVERT: F 374 GLN cc_start: 0.8102 (tm-30) cc_final: 0.7641 (tm-30) REVERT: G 129 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8515 (pp) REVERT: G 270 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.8948 (tt) REVERT: G 300 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8785 (pp) REVERT: G 319 MET cc_start: 0.7495 (mtp) cc_final: 0.7189 (mtp) REVERT: G 322 GLU cc_start: 0.8265 (pm20) cc_final: 0.8039 (pm20) REVERT: G 323 GLU cc_start: 0.7873 (OUTLIER) cc_final: 0.7446 (pm20) REVERT: G 346 LEU cc_start: 0.9432 (OUTLIER) cc_final: 0.9228 (pp) REVERT: H 180 HIS cc_start: 0.7981 (m-70) cc_final: 0.7748 (m170) REVERT: H 444 LYS cc_start: 0.9220 (ptpp) cc_final: 0.8569 (pptt) REVERT: I 23 ASN cc_start: 0.8070 (m-40) cc_final: 0.7321 (p0) REVERT: I 222 LEU cc_start: 0.7703 (OUTLIER) cc_final: 0.7016 (mm) REVERT: I 224 MET cc_start: 0.8603 (mpt) cc_final: 0.7803 (mpp) REVERT: J 314 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8762 (mm) REVERT: K 224 MET cc_start: 0.9037 (mtm) cc_final: 0.8389 (mtm) REVERT: K 277 GLN cc_start: 0.8363 (tp-100) cc_final: 0.8017 (tm-30) REVERT: K 297 GLN cc_start: 0.9327 (tt0) cc_final: 0.8872 (tt0) REVERT: K 319 MET cc_start: 0.7196 (mtm) cc_final: 0.6909 (mtm) REVERT: L 357 GLU cc_start: 0.8709 (pp20) cc_final: 0.8299 (pp20) REVERT: M 81 LYS cc_start: 0.9154 (tttp) cc_final: 0.8882 (tppt) REVERT: M 100 ILE cc_start: 0.8940 (mm) cc_final: 0.8286 (mm) REVERT: M 188 ARG cc_start: 0.8079 (OUTLIER) cc_final: 0.7583 (ptp90) REVERT: M 270 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8990 (tt) REVERT: M 315 LYS cc_start: 0.9028 (tptt) cc_final: 0.8715 (tptt) REVERT: M 323 GLU cc_start: 0.7674 (pm20) cc_final: 0.7424 (mp0) REVERT: M 342 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8041 (mt-10) REVERT: M 346 LEU cc_start: 0.9563 (OUTLIER) cc_final: 0.9276 (pt) REVERT: O 224 MET cc_start: 0.8014 (mpt) cc_final: 0.7335 (mpp) REVERT: O 270 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9028 (tt) REVERT: O 297 GLN cc_start: 0.9276 (tt0) cc_final: 0.8765 (tt0) REVERT: P 135 ASP cc_start: 0.8533 (t0) cc_final: 0.8163 (p0) REVERT: P 357 GLU cc_start: 0.8784 (pp20) cc_final: 0.8368 (pp20) REVERT: Q 15 ASP cc_start: 0.8224 (t0) cc_final: 0.7674 (t0) REVERT: Q 23 ASN cc_start: 0.8075 (m-40) cc_final: 0.7403 (p0) REVERT: Q 222 LEU cc_start: 0.7660 (OUTLIER) cc_final: 0.7103 (mm) REVERT: Q 284 LYS cc_start: 0.9115 (ttmm) cc_final: 0.8898 (ttmm) REVERT: Q 315 LYS cc_start: 0.8664 (tptt) cc_final: 0.8451 (tptm) REVERT: Q 342 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8336 (mt-10) REVERT: R 135 ASP cc_start: 0.8758 (t0) cc_final: 0.8410 (p0) REVERT: R 357 GLU cc_start: 0.8740 (pp20) cc_final: 0.8359 (pp20) REVERT: S 12 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8961 (pp) REVERT: S 129 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8702 (pp) REVERT: S 222 LEU cc_start: 0.8146 (OUTLIER) cc_final: 0.7515 (mm) REVERT: S 315 LYS cc_start: 0.8933 (tptt) cc_final: 0.8542 (tppt) REVERT: S 322 GLU cc_start: 0.8346 (pm20) cc_final: 0.7787 (pm20) REVERT: S 323 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7519 (pm20) REVERT: T 135 ASP cc_start: 0.8533 (t0) cc_final: 0.8005 (p0) REVERT: T 314 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8411 (mm) REVERT: T 357 GLU cc_start: 0.8795 (pp20) cc_final: 0.8310 (pp20) REVERT: T 374 GLN cc_start: 0.7600 (tm-30) cc_final: 0.7370 (tm-30) REVERT: T 378 LYS cc_start: 0.8786 (tmmt) cc_final: 0.8510 (tmmt) REVERT: U 15 ASP cc_start: 0.8386 (t0) cc_final: 0.8112 (t0) REVERT: U 100 ILE cc_start: 0.9051 (mm) cc_final: 0.8674 (mm) REVERT: U 147 MET cc_start: 0.8897 (mtp) cc_final: 0.8609 (mmm) REVERT: U 270 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.8988 (tt) REVERT: U 300 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8827 (pp) REVERT: U 315 LYS cc_start: 0.9138 (tmtm) cc_final: 0.8922 (tptt) REVERT: U 346 LEU cc_start: 0.9604 (OUTLIER) cc_final: 0.9360 (pp) REVERT: V 152 GLU cc_start: 0.8321 (pt0) cc_final: 0.8050 (pm20) REVERT: V 357 GLU cc_start: 0.8656 (pp20) cc_final: 0.8362 (pp20) REVERT: V 415 THR cc_start: 0.9141 (p) cc_final: 0.8881 (p) REVERT: V 420 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7887 (pm20) REVERT: W 129 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8808 (pp) REVERT: W 197 GLN cc_start: 0.9180 (mm-40) cc_final: 0.8937 (mm-40) REVERT: W 268 ASN cc_start: 0.9041 (t0) cc_final: 0.8622 (t0) REVERT: W 270 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9125 (tt) REVERT: W 300 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8694 (pp) REVERT: W 346 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9331 (pt) REVERT: X 13 GLU cc_start: 0.7437 (tm-30) cc_final: 0.6930 (tm-30) REVERT: X 31 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9220 (pt) REVERT: X 314 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8383 (mm) REVERT: X 357 GLU cc_start: 0.8723 (pp20) cc_final: 0.8429 (pp20) REVERT: X 374 GLN cc_start: 0.7798 (tm-30) cc_final: 0.7497 (tm-30) REVERT: X 381 GLN cc_start: 0.8849 (tm-30) cc_final: 0.8509 (tm-30) REVERT: X 428 ILE cc_start: 0.9589 (OUTLIER) cc_final: 0.9343 (mm) REVERT: X 445 PHE cc_start: 0.8316 (m-80) cc_final: 0.8015 (m-80) REVERT: Y 15 ASP cc_start: 0.8321 (t0) cc_final: 0.8041 (t0) REVERT: Y 284 LYS cc_start: 0.9177 (ttpp) cc_final: 0.8863 (ttmm) REVERT: Y 322 GLU cc_start: 0.8264 (pm20) cc_final: 0.7839 (pm20) REVERT: Y 323 GLU cc_start: 0.7910 (pm20) cc_final: 0.7478 (pm20) REVERT: Z 314 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8577 (mm) REVERT: Z 357 GLU cc_start: 0.8598 (pp20) cc_final: 0.8202 (pp20) REVERT: Z 381 GLN cc_start: 0.9023 (tm-30) cc_final: 0.8761 (tt0) REVERT: 0 224 MET cc_start: 0.8757 (mpp) cc_final: 0.8546 (mtm) REVERT: 0 270 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9149 (tt) REVERT: 0 284 LYS cc_start: 0.9207 (ttpp) cc_final: 0.8899 (ttmm) REVERT: 0 322 GLU cc_start: 0.8401 (pm20) cc_final: 0.7735 (pm20) REVERT: 0 323 GLU cc_start: 0.7764 (pm20) cc_final: 0.6929 (pm20) REVERT: 0 346 LEU cc_start: 0.9420 (OUTLIER) cc_final: 0.9094 (pp) REVERT: 1 152 GLU cc_start: 0.8277 (pt0) cc_final: 0.7937 (pm20) REVERT: 1 301 ASP cc_start: 0.8616 (t70) cc_final: 0.8335 (t0) REVERT: 1 357 GLU cc_start: 0.8755 (pp20) cc_final: 0.8438 (pp20) REVERT: 2 15 ASP cc_start: 0.8725 (t0) cc_final: 0.8403 (t0) REVERT: 2 147 MET cc_start: 0.8252 (mtp) cc_final: 0.8039 (ttp) REVERT: 2 300 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8853 (pp) REVERT: 2 346 LEU cc_start: 0.9601 (OUTLIER) cc_final: 0.9389 (pt) REVERT: 3 20 MET cc_start: 0.8419 (pmm) cc_final: 0.8041 (ppp) REVERT: 3 314 LEU cc_start: 0.8811 (OUTLIER) cc_final: 0.8360 (mm) REVERT: 3 357 GLU cc_start: 0.8577 (pp20) cc_final: 0.8214 (pp20) REVERT: 3 374 GLN cc_start: 0.7833 (tm-30) cc_final: 0.7316 (tm-30) REVERT: 4 129 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8518 (pp) REVERT: 4 270 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.8947 (tt) REVERT: 4 300 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8780 (pp) REVERT: 4 319 MET cc_start: 0.7498 (mtp) cc_final: 0.7188 (mtp) REVERT: 4 322 GLU cc_start: 0.8273 (pm20) cc_final: 0.8040 (pm20) REVERT: 4 323 GLU cc_start: 0.7868 (OUTLIER) cc_final: 0.7443 (pm20) REVERT: 4 346 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9226 (pp) REVERT: 5 180 HIS cc_start: 0.7979 (m-70) cc_final: 0.7749 (m170) REVERT: 5 444 LYS cc_start: 0.9221 (ptpp) cc_final: 0.8569 (pptt) REVERT: 6 23 ASN cc_start: 0.8072 (m-40) cc_final: 0.7323 (p0) REVERT: 6 222 LEU cc_start: 0.7701 (OUTLIER) cc_final: 0.7014 (mm) REVERT: 6 224 MET cc_start: 0.8601 (mpt) cc_final: 0.7799 (mpp) REVERT: 7 314 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8761 (mm) REVERT: 8 224 MET cc_start: 0.9039 (mtm) cc_final: 0.8396 (mtm) REVERT: 8 277 GLN cc_start: 0.8361 (tp-100) cc_final: 0.8018 (tm-30) REVERT: 8 297 GLN cc_start: 0.9324 (tt0) cc_final: 0.8867 (tt0) REVERT: 8 319 MET cc_start: 0.7197 (mtm) cc_final: 0.6909 (mtm) REVERT: 9 20 MET cc_start: 0.8661 (OUTLIER) cc_final: 0.7831 (ppp) REVERT: 9 357 GLU cc_start: 0.8708 (pp20) cc_final: 0.8308 (pp20) REVERT: a 81 LYS cc_start: 0.9152 (tttp) cc_final: 0.8880 (tppt) REVERT: a 100 ILE cc_start: 0.8942 (mm) cc_final: 0.8288 (mm) REVERT: a 188 ARG cc_start: 0.8079 (OUTLIER) cc_final: 0.7582 (ptp90) REVERT: a 270 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.8990 (tt) REVERT: a 315 LYS cc_start: 0.9029 (tptt) cc_final: 0.8715 (tptt) REVERT: a 323 GLU cc_start: 0.7679 (pm20) cc_final: 0.7422 (mp0) REVERT: a 342 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8040 (mt-10) REVERT: a 346 LEU cc_start: 0.9571 (OUTLIER) cc_final: 0.9280 (pt) REVERT: c 224 MET cc_start: 0.8015 (mpt) cc_final: 0.7334 (mpp) REVERT: c 270 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9031 (tt) REVERT: c 297 GLN cc_start: 0.9276 (tt0) cc_final: 0.8765 (tt0) REVERT: d 135 ASP cc_start: 0.8532 (t0) cc_final: 0.8163 (p0) REVERT: d 357 GLU cc_start: 0.8784 (pp20) cc_final: 0.8374 (pp20) REVERT: e 15 ASP cc_start: 0.8225 (t0) cc_final: 0.7672 (t0) REVERT: e 23 ASN cc_start: 0.8075 (m-40) cc_final: 0.7406 (p0) REVERT: e 222 LEU cc_start: 0.7661 (OUTLIER) cc_final: 0.7103 (mm) REVERT: e 284 LYS cc_start: 0.9113 (ttmm) cc_final: 0.8898 (ttmm) REVERT: e 315 LYS cc_start: 0.8661 (tptt) cc_final: 0.8449 (tptm) REVERT: e 342 GLU cc_start: 0.8631 (mt-10) cc_final: 0.8334 (mt-10) REVERT: f 135 ASP cc_start: 0.8756 (t0) cc_final: 0.8408 (p0) REVERT: g 12 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8967 (pp) REVERT: g 129 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8717 (pp) REVERT: g 222 LEU cc_start: 0.8141 (OUTLIER) cc_final: 0.7516 (mm) REVERT: g 315 LYS cc_start: 0.8933 (tptt) cc_final: 0.8546 (tppt) REVERT: g 322 GLU cc_start: 0.8342 (pm20) cc_final: 0.7791 (pm20) REVERT: g 323 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7526 (pm20) REVERT: h 135 ASP cc_start: 0.8543 (t0) cc_final: 0.8019 (p0) REVERT: h 314 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8413 (mm) REVERT: h 357 GLU cc_start: 0.8797 (pp20) cc_final: 0.8310 (pp20) REVERT: h 378 LYS cc_start: 0.8765 (tmmt) cc_final: 0.8529 (tmmt) REVERT: i 15 ASP cc_start: 0.8389 (t0) cc_final: 0.8115 (t0) REVERT: i 100 ILE cc_start: 0.9054 (mm) cc_final: 0.8679 (mm) REVERT: i 147 MET cc_start: 0.8898 (mtp) cc_final: 0.8607 (mmm) REVERT: i 270 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.8986 (tt) REVERT: i 300 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8821 (pp) REVERT: i 315 LYS cc_start: 0.9138 (tmtm) cc_final: 0.8922 (tptt) REVERT: i 346 LEU cc_start: 0.9601 (OUTLIER) cc_final: 0.9356 (pp) REVERT: j 152 GLU cc_start: 0.8325 (pt0) cc_final: 0.8051 (pm20) REVERT: j 357 GLU cc_start: 0.8652 (pp20) cc_final: 0.8360 (pp20) REVERT: j 415 THR cc_start: 0.9168 (p) cc_final: 0.8912 (p) REVERT: j 420 GLU cc_start: 0.8284 (OUTLIER) cc_final: 0.7895 (pm20) REVERT: k 129 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8804 (pp) REVERT: k 197 GLN cc_start: 0.9177 (mm-40) cc_final: 0.8929 (mm-40) REVERT: k 268 ASN cc_start: 0.9050 (t0) cc_final: 0.8630 (t0) REVERT: k 270 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9106 (tt) REVERT: k 300 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8699 (pp) REVERT: k 346 LEU cc_start: 0.9536 (OUTLIER) cc_final: 0.9327 (pt) REVERT: l 13 GLU cc_start: 0.7435 (tm-30) cc_final: 0.6933 (tm-30) REVERT: l 31 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9220 (pt) REVERT: l 314 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8381 (mm) REVERT: l 357 GLU cc_start: 0.8715 (pp20) cc_final: 0.8425 (pp20) REVERT: l 374 GLN cc_start: 0.7795 (tm-30) cc_final: 0.7489 (tm-30) REVERT: l 381 GLN cc_start: 0.8849 (tm-30) cc_final: 0.8510 (tm-30) REVERT: l 428 ILE cc_start: 0.9590 (OUTLIER) cc_final: 0.9342 (mm) REVERT: l 445 PHE cc_start: 0.8320 (m-80) cc_final: 0.8017 (m-80) outliers start: 543 outliers final: 438 residues processed: 1851 average time/residue: 1.0089 time to fit residues: 3390.4631 Evaluate side-chains 1874 residues out of total 13704 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 1367 time to evaluate : 9.592 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 THR Chi-restraints excluded: chain A residue 41 THR Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 104 VAL Chi-restraints excluded: chain A residue 142 LYS Chi-restraints excluded: chain A residue 209 SER Chi-restraints excluded: chain A residue 270 LEU Chi-restraints excluded: chain A residue 304 THR Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 346 LEU Chi-restraints excluded: chain B residue 39 LEU Chi-restraints excluded: chain B residue 55 ASP Chi-restraints excluded: chain B residue 185 LEU Chi-restraints excluded: chain B residue 296 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain C residue 41 THR Chi-restraints excluded: chain C residue 104 VAL Chi-restraints excluded: chain C residue 129 LEU Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 209 SER Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 304 THR Chi-restraints excluded: chain C residue 330 ILE Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 55 ASP Chi-restraints excluded: chain D residue 126 CYS Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain D residue 277 VAL Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 314 LEU Chi-restraints excluded: chain D residue 408 VAL Chi-restraints excluded: chain D residue 432 MET Chi-restraints excluded: chain D residue 446 THR Chi-restraints excluded: chain E residue 41 THR Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 126 ILE Chi-restraints excluded: chain E residue 142 LYS Chi-restraints excluded: chain E residue 158 VAL Chi-restraints excluded: chain E residue 208 VAL Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 304 THR Chi-restraints excluded: chain E residue 330 ILE Chi-restraints excluded: chain E residue 346 LEU Chi-restraints excluded: chain F residue 126 CYS Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain F residue 314 LEU Chi-restraints excluded: chain F residue 408 VAL Chi-restraints excluded: chain G residue 12 LEU Chi-restraints excluded: chain G residue 23 ASN Chi-restraints excluded: chain G residue 27 THR Chi-restraints excluded: chain G residue 41 THR Chi-restraints excluded: chain G residue 104 VAL Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 142 LYS Chi-restraints excluded: chain G residue 208 VAL Chi-restraints excluded: chain G residue 209 SER Chi-restraints excluded: chain G residue 252 VAL Chi-restraints excluded: chain G residue 270 LEU Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 304 THR Chi-restraints excluded: chain G residue 323 GLU Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 346 LEU Chi-restraints excluded: chain H residue 7 VAL Chi-restraints excluded: chain H residue 39 LEU Chi-restraints excluded: chain H residue 55 ASP Chi-restraints excluded: chain H residue 126 CYS Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain H residue 408 VAL Chi-restraints excluded: chain H residue 416 MET Chi-restraints excluded: chain H residue 417 THR Chi-restraints excluded: chain H residue 446 THR Chi-restraints excluded: chain I residue 41 THR Chi-restraints excluded: chain I residue 104 VAL Chi-restraints excluded: chain I residue 208 VAL Chi-restraints excluded: chain I residue 209 SER Chi-restraints excluded: chain I residue 222 LEU Chi-restraints excluded: chain I residue 245 ASP Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 304 THR Chi-restraints excluded: chain I residue 330 ILE Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain J residue 10 VAL Chi-restraints excluded: chain J residue 55 ASP Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain J residue 204 VAL Chi-restraints excluded: chain J residue 314 LEU Chi-restraints excluded: chain J residue 410 VAL Chi-restraints excluded: chain J residue 439 GLU Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 41 THR Chi-restraints excluded: chain K residue 73 LEU Chi-restraints excluded: chain K residue 76 MET Chi-restraints excluded: chain K residue 104 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 185 ASP Chi-restraints excluded: chain K residue 209 SER Chi-restraints excluded: chain K residue 300 LEU Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 55 ASP Chi-restraints excluded: chain L residue 126 CYS Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain L residue 185 LEU Chi-restraints excluded: chain L residue 408 VAL Chi-restraints excluded: chain L residue 417 THR Chi-restraints excluded: chain M residue 5 THR Chi-restraints excluded: chain M residue 41 THR Chi-restraints excluded: chain M residue 104 VAL Chi-restraints excluded: chain M residue 142 LYS Chi-restraints excluded: chain M residue 185 ASP Chi-restraints excluded: chain M residue 188 ARG Chi-restraints excluded: chain M residue 209 SER Chi-restraints excluded: chain M residue 222 LEU Chi-restraints excluded: chain M residue 270 LEU Chi-restraints excluded: chain M residue 304 THR Chi-restraints excluded: chain M residue 330 ILE Chi-restraints excluded: chain M residue 335 LEU Chi-restraints excluded: chain M residue 346 LEU Chi-restraints excluded: chain N residue 10 VAL Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 408 VAL Chi-restraints excluded: chain N residue 417 THR Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 446 THR Chi-restraints excluded: chain O residue 27 THR Chi-restraints excluded: chain O residue 41 THR Chi-restraints excluded: chain O residue 104 VAL Chi-restraints excluded: chain O residue 142 LYS Chi-restraints excluded: chain O residue 208 VAL Chi-restraints excluded: chain O residue 209 SER Chi-restraints excluded: chain O residue 222 LEU Chi-restraints excluded: chain O residue 270 LEU Chi-restraints excluded: chain O residue 304 THR Chi-restraints excluded: chain O residue 317 LEU Chi-restraints excluded: chain O residue 323 GLU Chi-restraints excluded: chain O residue 330 ILE Chi-restraints excluded: chain O residue 345 ILE Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain P residue 10 VAL Chi-restraints excluded: chain P residue 20 MET Chi-restraints excluded: chain P residue 39 LEU Chi-restraints excluded: chain P residue 54 LEU Chi-restraints excluded: chain P residue 55 ASP Chi-restraints excluded: chain P residue 126 CYS Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain P residue 385 ASP Chi-restraints excluded: chain P residue 408 VAL Chi-restraints excluded: chain P residue 410 VAL Chi-restraints excluded: chain P residue 417 THR Chi-restraints excluded: chain P residue 432 MET Chi-restraints excluded: chain P residue 439 GLU Chi-restraints excluded: chain P residue 446 THR Chi-restraints excluded: chain Q residue 41 THR Chi-restraints excluded: chain Q residue 104 VAL Chi-restraints excluded: chain Q residue 129 LEU Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 208 VAL Chi-restraints excluded: chain Q residue 209 SER Chi-restraints excluded: chain Q residue 222 LEU Chi-restraints excluded: chain Q residue 245 ASP Chi-restraints excluded: chain Q residue 300 LEU Chi-restraints excluded: chain Q residue 330 ILE Chi-restraints excluded: chain R residue 10 VAL Chi-restraints excluded: chain R residue 39 LEU Chi-restraints excluded: chain R residue 55 ASP Chi-restraints excluded: chain R residue 128 LEU Chi-restraints excluded: chain R residue 417 THR Chi-restraints excluded: chain R residue 446 THR Chi-restraints excluded: chain S residue 12 LEU Chi-restraints excluded: chain S residue 41 THR Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 104 VAL Chi-restraints excluded: chain S residue 129 LEU Chi-restraints excluded: chain S residue 142 LYS Chi-restraints excluded: chain S residue 208 VAL Chi-restraints excluded: chain S residue 209 SER Chi-restraints excluded: chain S residue 222 LEU Chi-restraints excluded: chain S residue 252 VAL Chi-restraints excluded: chain S residue 323 GLU Chi-restraints excluded: chain S residue 345 ILE Chi-restraints excluded: chain T residue 7 VAL Chi-restraints excluded: chain T residue 55 ASP Chi-restraints excluded: chain T residue 126 CYS Chi-restraints excluded: chain T residue 128 LEU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 314 LEU Chi-restraints excluded: chain T residue 432 MET Chi-restraints excluded: chain T residue 439 GLU Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 27 THR Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 41 THR Chi-restraints excluded: chain U residue 142 LYS Chi-restraints excluded: chain U residue 208 VAL Chi-restraints excluded: chain U residue 209 SER Chi-restraints excluded: chain U residue 270 LEU Chi-restraints excluded: chain U residue 300 LEU Chi-restraints excluded: chain U residue 304 THR Chi-restraints excluded: chain U residue 311 VAL Chi-restraints excluded: chain U residue 330 ILE Chi-restraints excluded: chain U residue 346 LEU Chi-restraints excluded: chain V residue 7 VAL Chi-restraints excluded: chain V residue 23 SER Chi-restraints excluded: chain V residue 55 ASP Chi-restraints excluded: chain V residue 126 CYS Chi-restraints excluded: chain V residue 128 LEU Chi-restraints excluded: chain V residue 178 ASP Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 408 VAL Chi-restraints excluded: chain V residue 417 THR Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 439 GLU Chi-restraints excluded: chain V residue 446 THR Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 THR Chi-restraints excluded: chain W residue 73 LEU Chi-restraints excluded: chain W residue 104 VAL Chi-restraints excluded: chain W residue 129 LEU Chi-restraints excluded: chain W residue 142 LYS Chi-restraints excluded: chain W residue 208 VAL Chi-restraints excluded: chain W residue 209 SER Chi-restraints excluded: chain W residue 270 LEU Chi-restraints excluded: chain W residue 300 LEU Chi-restraints excluded: chain W residue 304 THR Chi-restraints excluded: chain W residue 323 GLU Chi-restraints excluded: chain W residue 330 ILE Chi-restraints excluded: chain W residue 346 LEU Chi-restraints excluded: chain X residue 7 VAL Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 54 LEU Chi-restraints excluded: chain X residue 126 CYS Chi-restraints excluded: chain X residue 128 LEU Chi-restraints excluded: chain X residue 185 LEU Chi-restraints excluded: chain X residue 314 LEU Chi-restraints excluded: chain X residue 416 MET Chi-restraints excluded: chain X residue 417 THR Chi-restraints excluded: chain X residue 428 ILE Chi-restraints excluded: chain X residue 439 GLU Chi-restraints excluded: chain X residue 446 THR Chi-restraints excluded: chain Y residue 41 THR Chi-restraints excluded: chain Y residue 104 VAL Chi-restraints excluded: chain Y residue 129 LEU Chi-restraints excluded: chain Y residue 147 MET Chi-restraints excluded: chain Y residue 208 VAL Chi-restraints excluded: chain Y residue 209 SER Chi-restraints excluded: chain Y residue 222 LEU Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 304 THR Chi-restraints excluded: chain Y residue 330 ILE Chi-restraints excluded: chain Y residue 333 ILE Chi-restraints excluded: chain Z residue 10 VAL Chi-restraints excluded: chain Z residue 55 ASP Chi-restraints excluded: chain Z residue 126 CYS Chi-restraints excluded: chain Z residue 128 LEU Chi-restraints excluded: chain Z residue 277 VAL Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 314 LEU Chi-restraints excluded: chain Z residue 408 VAL Chi-restraints excluded: chain Z residue 432 MET Chi-restraints excluded: chain Z residue 446 THR Chi-restraints excluded: chain 0 residue 27 THR Chi-restraints excluded: chain 0 residue 41 THR Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 104 VAL Chi-restraints excluded: chain 0 residue 142 LYS Chi-restraints excluded: chain 0 residue 209 SER Chi-restraints excluded: chain 0 residue 270 LEU Chi-restraints excluded: chain 0 residue 304 THR Chi-restraints excluded: chain 0 residue 313 VAL Chi-restraints excluded: chain 0 residue 330 ILE Chi-restraints excluded: chain 0 residue 346 LEU Chi-restraints excluded: chain 1 residue 39 LEU Chi-restraints excluded: chain 1 residue 55 ASP Chi-restraints excluded: chain 1 residue 185 LEU Chi-restraints excluded: chain 1 residue 296 LEU Chi-restraints excluded: chain 1 residue 299 VAL Chi-restraints excluded: chain 1 residue 373 SER Chi-restraints excluded: chain 1 residue 417 THR Chi-restraints excluded: chain 2 residue 41 THR Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 126 ILE Chi-restraints excluded: chain 2 residue 142 LYS Chi-restraints excluded: chain 2 residue 158 VAL Chi-restraints excluded: chain 2 residue 208 VAL Chi-restraints excluded: chain 2 residue 209 SER Chi-restraints excluded: chain 2 residue 222 LEU Chi-restraints excluded: chain 2 residue 270 LEU Chi-restraints excluded: chain 2 residue 300 LEU Chi-restraints excluded: chain 2 residue 304 THR Chi-restraints excluded: chain 2 residue 330 ILE Chi-restraints excluded: chain 2 residue 346 LEU Chi-restraints excluded: chain 3 residue 126 CYS Chi-restraints excluded: chain 3 residue 128 LEU Chi-restraints excluded: chain 3 residue 314 LEU Chi-restraints excluded: chain 3 residue 408 VAL Chi-restraints excluded: chain 4 residue 12 LEU Chi-restraints excluded: chain 4 residue 23 ASN Chi-restraints excluded: chain 4 residue 27 THR Chi-restraints excluded: chain 4 residue 41 THR Chi-restraints excluded: chain 4 residue 104 VAL Chi-restraints excluded: chain 4 residue 129 LEU Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 208 VAL Chi-restraints excluded: chain 4 residue 209 SER Chi-restraints excluded: chain 4 residue 252 VAL Chi-restraints excluded: chain 4 residue 270 LEU Chi-restraints excluded: chain 4 residue 300 LEU Chi-restraints excluded: chain 4 residue 304 THR Chi-restraints excluded: chain 4 residue 323 GLU Chi-restraints excluded: chain 4 residue 330 ILE Chi-restraints excluded: chain 4 residue 333 ILE Chi-restraints excluded: chain 4 residue 335 LEU Chi-restraints excluded: chain 4 residue 346 LEU Chi-restraints excluded: chain 5 residue 7 VAL Chi-restraints excluded: chain 5 residue 39 LEU Chi-restraints excluded: chain 5 residue 55 ASP Chi-restraints excluded: chain 5 residue 126 CYS Chi-restraints excluded: chain 5 residue 128 LEU Chi-restraints excluded: chain 5 residue 408 VAL Chi-restraints excluded: chain 5 residue 416 MET Chi-restraints excluded: chain 5 residue 417 THR Chi-restraints excluded: chain 5 residue 446 THR Chi-restraints excluded: chain 6 residue 41 THR Chi-restraints excluded: chain 6 residue 104 VAL Chi-restraints excluded: chain 6 residue 208 VAL Chi-restraints excluded: chain 6 residue 209 SER Chi-restraints excluded: chain 6 residue 222 LEU Chi-restraints excluded: chain 6 residue 245 ASP Chi-restraints excluded: chain 6 residue 300 LEU Chi-restraints excluded: chain 6 residue 304 THR Chi-restraints excluded: chain 6 residue 330 ILE Chi-restraints excluded: chain 6 residue 335 LEU Chi-restraints excluded: chain 7 residue 10 VAL Chi-restraints excluded: chain 7 residue 55 ASP Chi-restraints excluded: chain 7 residue 126 CYS Chi-restraints excluded: chain 7 residue 128 LEU Chi-restraints excluded: chain 7 residue 204 VAL Chi-restraints excluded: chain 7 residue 314 LEU Chi-restraints excluded: chain 7 residue 410 VAL Chi-restraints excluded: chain 7 residue 439 GLU Chi-restraints excluded: chain 8 residue 5 THR Chi-restraints excluded: chain 8 residue 27 THR Chi-restraints excluded: chain 8 residue 41 THR Chi-restraints excluded: chain 8 residue 73 LEU Chi-restraints excluded: chain 8 residue 76 MET Chi-restraints excluded: chain 8 residue 104 VAL Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 185 ASP Chi-restraints excluded: chain 8 residue 209 SER Chi-restraints excluded: chain 8 residue 300 LEU Chi-restraints excluded: chain 9 residue 10 VAL Chi-restraints excluded: chain 9 residue 20 MET Chi-restraints excluded: chain 9 residue 55 ASP Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 128 LEU Chi-restraints excluded: chain 9 residue 185 LEU Chi-restraints excluded: chain 9 residue 408 VAL Chi-restraints excluded: chain 9 residue 417 THR Chi-restraints excluded: chain a residue 5 THR Chi-restraints excluded: chain a residue 41 THR Chi-restraints excluded: chain a residue 104 VAL Chi-restraints excluded: chain a residue 142 LYS Chi-restraints excluded: chain a residue 185 ASP Chi-restraints excluded: chain a residue 188 ARG Chi-restraints excluded: chain a residue 209 SER Chi-restraints excluded: chain a residue 222 LEU Chi-restraints excluded: chain a residue 270 LEU Chi-restraints excluded: chain a residue 304 THR Chi-restraints excluded: chain a residue 330 ILE Chi-restraints excluded: chain a residue 335 LEU Chi-restraints excluded: chain a residue 346 LEU Chi-restraints excluded: chain b residue 10 VAL Chi-restraints excluded: chain b residue 55 ASP Chi-restraints excluded: chain b residue 128 LEU Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 408 VAL Chi-restraints excluded: chain b residue 417 THR Chi-restraints excluded: chain b residue 419 ASP Chi-restraints excluded: chain b residue 446 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 41 THR Chi-restraints excluded: chain c residue 104 VAL Chi-restraints excluded: chain c residue 142 LYS Chi-restraints excluded: chain c residue 208 VAL Chi-restraints excluded: chain c residue 209 SER Chi-restraints excluded: chain c residue 222 LEU Chi-restraints excluded: chain c residue 270 LEU Chi-restraints excluded: chain c residue 304 THR Chi-restraints excluded: chain c residue 317 LEU Chi-restraints excluded: chain c residue 323 GLU Chi-restraints excluded: chain c residue 330 ILE Chi-restraints excluded: chain c residue 345 ILE Chi-restraints excluded: chain c residue 346 LEU Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 20 MET Chi-restraints excluded: chain d residue 39 LEU Chi-restraints excluded: chain d residue 54 LEU Chi-restraints excluded: chain d residue 55 ASP Chi-restraints excluded: chain d residue 126 CYS Chi-restraints excluded: chain d residue 128 LEU Chi-restraints excluded: chain d residue 385 ASP Chi-restraints excluded: chain d residue 408 VAL Chi-restraints excluded: chain d residue 410 VAL Chi-restraints excluded: chain d residue 417 THR Chi-restraints excluded: chain d residue 432 MET Chi-restraints excluded: chain d residue 439 GLU Chi-restraints excluded: chain d residue 446 THR Chi-restraints excluded: chain e residue 41 THR Chi-restraints excluded: chain e residue 104 VAL Chi-restraints excluded: chain e residue 129 LEU Chi-restraints excluded: chain e residue 142 LYS Chi-restraints excluded: chain e residue 208 VAL Chi-restraints excluded: chain e residue 209 SER Chi-restraints excluded: chain e residue 222 LEU Chi-restraints excluded: chain e residue 245 ASP Chi-restraints excluded: chain e residue 300 LEU Chi-restraints excluded: chain e residue 330 ILE Chi-restraints excluded: chain f residue 10 VAL Chi-restraints excluded: chain f residue 39 LEU Chi-restraints excluded: chain f residue 55 ASP Chi-restraints excluded: chain f residue 128 LEU Chi-restraints excluded: chain f residue 417 THR Chi-restraints excluded: chain f residue 446 THR Chi-restraints excluded: chain g residue 12 LEU Chi-restraints excluded: chain g residue 41 THR Chi-restraints excluded: chain g residue 98 ASP Chi-restraints excluded: chain g residue 104 VAL Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain g residue 142 LYS Chi-restraints excluded: chain g residue 208 VAL Chi-restraints excluded: chain g residue 209 SER Chi-restraints excluded: chain g residue 222 LEU Chi-restraints excluded: chain g residue 252 VAL Chi-restraints excluded: chain g residue 323 GLU Chi-restraints excluded: chain g residue 345 ILE Chi-restraints excluded: chain h residue 7 VAL Chi-restraints excluded: chain h residue 55 ASP Chi-restraints excluded: chain h residue 126 CYS Chi-restraints excluded: chain h residue 128 LEU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 314 LEU Chi-restraints excluded: chain h residue 432 MET Chi-restraints excluded: chain h residue 439 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 41 THR Chi-restraints excluded: chain i residue 142 LYS Chi-restraints excluded: chain i residue 208 VAL Chi-restraints excluded: chain i residue 209 SER Chi-restraints excluded: chain i residue 270 LEU Chi-restraints excluded: chain i residue 300 LEU Chi-restraints excluded: chain i residue 304 THR Chi-restraints excluded: chain i residue 311 VAL Chi-restraints excluded: chain i residue 330 ILE Chi-restraints excluded: chain i residue 346 LEU Chi-restraints excluded: chain j residue 7 VAL Chi-restraints excluded: chain j residue 23 SER Chi-restraints excluded: chain j residue 55 ASP Chi-restraints excluded: chain j residue 126 CYS Chi-restraints excluded: chain j residue 128 LEU Chi-restraints excluded: chain j residue 178 ASP Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 408 VAL Chi-restraints excluded: chain j residue 417 THR Chi-restraints excluded: chain j residue 420 GLU Chi-restraints excluded: chain j residue 439 GLU Chi-restraints excluded: chain j residue 446 THR Chi-restraints excluded: chain k residue 27 THR Chi-restraints excluded: chain k residue 41 THR Chi-restraints excluded: chain k residue 73 LEU Chi-restraints excluded: chain k residue 104 VAL Chi-restraints excluded: chain k residue 129 LEU Chi-restraints excluded: chain k residue 142 LYS Chi-restraints excluded: chain k residue 208 VAL Chi-restraints excluded: chain k residue 209 SER Chi-restraints excluded: chain k residue 270 LEU Chi-restraints excluded: chain k residue 300 LEU Chi-restraints excluded: chain k residue 304 THR Chi-restraints excluded: chain k residue 323 GLU Chi-restraints excluded: chain k residue 330 ILE Chi-restraints excluded: chain k residue 346 LEU Chi-restraints excluded: chain l residue 7 VAL Chi-restraints excluded: chain l residue 31 LEU Chi-restraints excluded: chain l residue 54 LEU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 128 LEU Chi-restraints excluded: chain l residue 185 LEU Chi-restraints excluded: chain l residue 314 LEU Chi-restraints excluded: chain l residue 416 MET Chi-restraints excluded: chain l residue 417 THR Chi-restraints excluded: chain l residue 428 ILE Chi-restraints excluded: chain l residue 439 GLU Chi-restraints excluded: chain l residue 446 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1656 random chunks: chunk 805 optimal weight: 8.9990 chunk 1043 optimal weight: 8.9990 chunk 1399 optimal weight: 10.0000 chunk 402 optimal weight: 1.9990 chunk 1211 optimal weight: 20.0000 chunk 193 optimal weight: 8.9990 chunk 365 optimal weight: 7.9990 chunk 1315 optimal weight: 20.0000 chunk 550 optimal weight: 10.0000 chunk 1351 optimal weight: 30.0000 chunk 166 optimal weight: 9.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 326 GLN D 180 HIS E 23 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN ** G 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 23 ASN ** M 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 197 GLN Y 326 GLN 2 23 ASN ** 2 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 23 ASN ** 6 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 23 ASN ** a 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 315 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.088324 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.2888 r_free = 0.2888 target = 0.072912 restraints weight = 322123.083| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2940 r_free = 0.2940 target = 0.075565 restraints weight = 179312.149| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.077401 restraints weight = 120876.555| |-----------------------------------------------------------------------------| r_work (final): 0.2976 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8616 moved from start: 0.3669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.241 133368 Z= 0.268 Angle : 0.750 59.196 182160 Z= 0.384 Chirality : 0.048 0.328 20400 Planarity : 0.004 0.079 23760 Dihedral : 5.325 28.933 18178 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 9.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.89 % Favored : 89.11 % Rotamer: Outliers : 3.88 % Allowed : 17.42 % Favored : 78.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.05 (0.06), residues: 16680 helix: -0.36 (0.08), residues: 4944 sheet: -3.08 (0.09), residues: 2544 loop : -2.74 (0.06), residues: 9192 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP l 344 HIS 0.017 0.001 HIS T 180 PHE 0.025 0.001 PHE i 212 TYR 0.018 0.001 TYR 1 389 ARG 0.005 0.000 ARG 1 285 =============================================================================== Job complete usr+sys time: 44864.59 seconds wall clock time: 774 minutes 37.10 seconds (46477.10 seconds total)